Gaussian 09 GINC-KIMIK2023 CBGUSER 000127579 EM64L-G09RevD.01 4-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 182.11519999999996 0 1 AuxInfo=1/0/N:13,8,12,7,14,9,11,10,6,4,5,3,1,2/CRV:1.3,3.3,5.3,7.3,8.3,10.2,13.1,14.1/rA:25O1O1NN2NCCCCC3C3C3C3C3HHHHHHHHHHH/rB:;;s1s3;s2;s3;s6;s7;s3s8;s6;s5s10;s10;s12;s5s13;s6;s7;s7;s8;s8;s9;s9;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11059.inp" -scrdir="/scratch/" chk=000127579.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000127579 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 16 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 0 0 2 2 2 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 3 3 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 12 12 13 13 14 4 5 4 6 9 11 14 7 10 15 8 16 17 9 18 19 20 21 11 12 22 13 23 14 24 25 1.2349 1.2858 1.3085 1.4766 1.463 1.3399 1.34 1.5406 1.5171 1.1006 1.5211 1.095 1.0975 1.5164 1.0939 1.0968 1.0983 1.0953 1.3844 1.3885 1.0803 1.3917 1.0864 1.3876 1.0848 1.0798 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 6 1 2 2 11 3 3 3 7 7 10 6 6 6 8 8 16 7 7 7 9 9 18 3 3 3 8 8 20 6 6 11 5 5 10 10 10 13 12 12 14 5 5 13 3 3 3 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 6 9 9 3 11 14 14 7 10 15 10 15 15 8 16 17 16 17 17 9 18 19 18 19 19 8 20 21 20 21 21 11 12 12 10 22 22 13 23 23 14 24 24 13 25 25 115.5972 115.8773 107.7589 109.9162 118.8193 118.8199 122.3608 104.9274 112.5313 110.3415 112.6096 106.9474 109.285 105.1269 114.7412 109.2309 111.3317 108.8388 107.4549 103.3923 112.2123 110.021 112.5317 110.4691 108.1778 102.293 111.75 112.5361 110.0978 111.2751 108.787 120.2817 120.4836 119.2347 119.8633 115.6288 124.5078 119.6695 121.0324 119.2981 118.7928 120.6165 120.5906 120.0788 116.3449 123.5763 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 9 4 4 4 9 9 9 4 4 4 6 6 6 2 2 14 14 2 2 11 11 3 3 3 10 10 10 15 15 15 3 3 7 7 15 15 6 6 6 16 16 16 17 17 17 7 7 7 18 18 18 19 19 19 6 6 12 12 6 6 11 11 10 10 23 23 12 12 24 24 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 4 4 6 6 6 6 6 6 9 9 9 9 9 9 11 11 11 11 14 14 14 14 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 1 1 7 10 15 7 10 15 8 20 21 8 20 21 10 22 10 22 13 25 13 25 8 16 17 8 16 17 8 16 17 11 12 11 12 11 12 9 18 19 9 18 19 9 18 19 3 20 21 3 20 21 3 20 21 5 22 5 22 13 23 13 23 14 24 14 24 5 25 5 25 -142.536 89.9987 -153.0305 84.1937 -38.1598 -21.6095 -144.3853 93.2612 169.728 51.9804 -70.768 38.4604 -79.2872 157.9644 -179.9211 0.0625 -0.0082 179.9754 179.9128 -0.0667 -0.0001 -179.9795 -3.908 -126.5563 112.7436 118.8171 -3.8311 -124.5312 -121.1226 116.2291 -4.471 56.9864 -122.9745 -61.3643 118.6748 179.9339 -0.027 26.6343 148.1481 -91.3583 151.454 -87.0322 33.4615 -90.2854 31.2285 151.7221 -39.5881 79.3312 -159.9723 -160.8866 -41.9674 78.7291 78.0915 -162.9892 -42.2928 -179.9536 0.0643 0.0078 -179.9743 179.962 -0.0274 0.0006 -179.9888 -0.0086 -179.9984 179.981 -0.0089 0.0085 179.9864 179.9983 -0.0238 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 150 150 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5671 NPrTT= 29247 LenC2= 5318 LenP2D= 18488. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 1.10D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00074 0.00195 0.00449 0.00569 0.01783 0.02212 0.02232 0.02279 0.02306 0.02361 0.02375 0.02455 0.02638 0.02827 0.03088 0.03588 0.04746 0.04930 0.05206 0.05420 0.05850 0.06231 0.06446 0.06695 0.06932 0.07113 0.08403 0.09221 0.10636 0.13299 0.15936 0.15979 0.16003 0.16028 0.19392 0.20758 0.21941 0.22411 0.23513 0.23623 0.24988 0.25212 0.26998 0.28767 0.29645 0.31203 0.32127 0.33496 0.33719 0.33988 0.34047 0.34226 0.34270 0.34373 0.35211 0.35332 0.35436 0.36010 0.36025 0.38797 0.43947 0.44848 0.47236 0.48428 0.51629 0.56177 0.57234 0.72021 0.93181 RFO step: Lambda=-6.57934339D-08. 1 2 0.00133941 0.00000093 0.00000413 0.00000410 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 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 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 2.44158 2.51491 2.59155 2.80195 2.81722 2.64113 2.63525 2.95218 2.89410 2.08726 2.93627 2.08191 2.08885 2.92621 2.08270 2.08692 2.09169 2.08573 2.64674 2.68394 2.06008 2.66898 2.06832 2.64499 2.06712 2.06055 2.09176 2.18170 1.99731 1.97733 2.09891 2.10499 2.07929 1.76619 1.98944 1.89933 1.96405 1.94905 1.89368 1.81018 1.95673 1.90669 1.97146 1.92415 1.89327 1.81874 1.96024 1.92475 1.95238 1.92364 1.88421 1.79045 1.90047 1.92954 1.97871 1.99245 1.87055 2.11587 2.08187 2.08527 2.12039 1.99062 2.17194 2.07045 2.10652 2.10616 2.10703 2.11175 2.06440 2.10384 1.99709 2.18223 3.04957 0.08633 -2.67873 1.49193 -0.62407 0.30255 -1.80997 2.35721 3.06690 0.96558 -1.08504 0.09514 -2.00618 2.22639 -3.12774 0.03595 0.01300 -3.10649 3.13774 -0.00939 -0.00300 3.13305 -0.57303 -2.70540 1.47857 1.55727 -0.57509 -2.67431 -2.59119 1.55963 -0.53959 0.19950 -2.96192 -1.79887 1.32290 2.31864 -0.84277 0.65399 2.77061 -1.41015 2.77653 -1.39003 0.71239 -1.38542 0.73121 2.83363 -0.45838 1.58798 -2.54634 -2.58022 -0.53386 1.61500 1.60652 -2.63031 -0.48144 3.10753 -0.05853 -0.01420 3.10292 -3.11675 0.03602 0.00537 -3.12504 0.00434 -3.13306 3.13475 -0.00265 -0.00558 -3.14102 3.13193 -0.00351 -0.00011 -0.00003 0.00001 0.00000 0.00001 -0.00004 -0.00004 -0.00001 0.00003 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00004 -0.00004 0.00000 -0.00004 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00003 0.00000 0.00002 -0.00001 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00003 -0.00001 0.00000 0.00003 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00011 -0.00001 -0.00009 0.00015 0.00019 -0.00007 0.00004 -0.00005 -0.00004 -0.00001 -0.00003 0.00000 0.00000 0.00002 0.00000 -0.00008 -0.00009 -0.00001 0.00008 -0.00008 0.00000 0.00000 0.00001 -0.00003 -0.00001 -0.00002 -0.00005 0.00009 0.00000 0.00003 0.00000 -0.00006 0.00006 0.00006 0.00005 -0.00016 -0.00033 0.00006 0.00030 0.00017 -0.00017 0.00021 -0.00019 0.00002 -0.00002 0.00022 -0.00031 0.00015 -0.00014 -0.00005 0.00013 0.00001 0.00000 -0.00028 0.00023 -0.00022 0.00024 0.00012 -0.00015 0.00001 -0.00007 -0.00006 0.00013 0.00004 0.00001 -0.00005 -0.00002 -0.00004 0.00006 -0.00002 -0.00003 0.00005 0.00038 -0.00042 -0.00078 -0.00045 -0.00075 -0.00005 0.00028 -0.00001 0.00039 0.00013 0.00000 -0.00037 -0.00064 -0.00076 0.00002 0.00015 -0.00008 0.00005 -0.00006 0.00003 0.00003 0.00012 0.00043 0.00064 0.00064 0.00037 0.00058 0.00057 0.00056 0.00077 0.00076 0.00199 0.00127 0.00209 0.00138 0.00203 0.00132 -0.00063 -0.00083 -0.00076 -0.00083 -0.00102 -0.00096 -0.00097 -0.00117 -0.00111 0.00062 0.00073 0.00106 0.00093 0.00104 0.00138 0.00089 0.00100 0.00134 -0.00062 -0.00076 0.00010 -0.00005 0.00062 0.00058 -0.00008 -0.00012 0.00004 -0.00004 0.00007 0.00000 -0.00001 -0.00011 0.00006 -0.00004 -0.00014 -0.00003 -0.00003 -0.00009 -0.00007 -0.00004 -0.00007 0.00004 0.00008 -0.00005 0.00004 0.00002 -0.00004 0.00001 0.00001 0.00002 -0.00001 0.00002 -0.00007 0.00004 -0.00003 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00016 -0.00024 0.00008 -0.00007 0.00000 0.00000 0.00000 -0.00006 0.00005 -0.00003 0.00000 -0.00003 0.00005 -0.00001 -0.00014 0.00013 -0.00004 0.00015 -0.00006 0.00005 -0.00007 0.00002 -0.00003 0.00010 -0.00007 0.00000 0.00002 0.00004 0.00003 0.00003 -0.00011 -0.00005 0.00009 -0.00004 0.00005 0.00006 -0.00011 0.00001 -0.00002 0.00002 -0.00003 0.00001 0.00001 0.00001 -0.00004 0.00003 -0.00007 -0.00006 0.00045 0.00046 0.00038 0.00041 0.00042 0.00034 -0.00050 -0.00055 -0.00045 -0.00050 -0.00055 -0.00045 0.00039 0.00051 -0.00015 -0.00003 -0.00023 -0.00032 0.00031 0.00022 -0.00012 0.00002 0.00010 -0.00009 0.00005 0.00013 -0.00004 0.00010 0.00018 0.00005 0.00011 0.00009 0.00015 0.00009 0.00015 -0.00016 -0.00020 -0.00032 -0.00036 -0.00040 -0.00053 -0.00037 -0.00041 -0.00053 0.00038 0.00041 0.00031 0.00044 0.00048 0.00038 0.00048 0.00052 0.00042 -0.00003 -0.00016 -0.00009 -0.00022 0.00011 0.00019 0.00017 0.00025 -0.00001 -0.00002 -0.00009 -0.00010 -0.00023 -0.00013 -0.00023 -0.00012 -0.00004 -0.00004 -0.00012 0.00005 0.00012 -0.00011 -0.00003 -0.00002 0.00004 -0.00006 0.00001 0.00002 -0.00004 0.00004 0.00001 -0.00006 -0.00010 0.00001 0.00001 -0.00004 -0.00003 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00014 -0.00012 0.00010 -0.00004 0.00001 -0.00007 0.00006 0.00001 0.00010 -0.00019 -0.00033 0.00003 0.00035 0.00016 -0.00031 0.00034 -0.00023 0.00016 -0.00009 0.00027 -0.00038 0.00017 -0.00017 0.00005 0.00006 0.00001 0.00002 -0.00024 0.00026 -0.00019 0.00013 0.00007 -0.00006 -0.00002 -0.00002 -0.00001 0.00002 0.00004 -0.00001 -0.00003 -0.00005 -0.00003 0.00008 -0.00001 -0.00007 0.00008 0.00031 -0.00049 -0.00033 0.00001 -0.00037 0.00036 0.00071 0.00032 -0.00011 -0.00042 -0.00045 -0.00088 -0.00119 -0.00121 0.00041 0.00065 -0.00023 0.00002 -0.00029 -0.00029 0.00035 0.00034 0.00032 0.00066 0.00074 0.00028 0.00063 0.00070 0.00051 0.00086 0.00094 0.00203 0.00138 0.00218 0.00153 0.00212 0.00146 -0.00079 -0.00103 -0.00109 -0.00119 -0.00143 -0.00149 -0.00134 -0.00158 -0.00164 0.00099 0.00114 0.00137 0.00137 0.00152 0.00175 0.00137 0.00152 0.00175 -0.00065 -0.00092 0.00001 -0.00027 0.00074 0.00078 0.00009 0.00013 0.00002 -0.00006 -0.00002 -0.00010 -0.00025 -0.00024 -0.00016 -0.00016 2.44154 2.51487 2.59143 2.80200 2.81734 2.64102 2.63522 2.95217 2.89415 2.08719 2.93628 2.08193 2.08881 2.92624 2.08271 2.08686 2.09159 2.08574 2.64675 2.68389 2.06005 2.66899 2.06832 2.64499 2.06711 2.06054 2.09189 2.18158 1.99741 1.97729 2.09892 2.10492 2.07935 1.76620 1.98955 1.89915 1.96371 1.94908 1.89403 1.81034 1.95642 1.90703 1.97123 1.92431 1.89318 1.81902 1.95986 1.92493 1.95221 1.92369 1.88427 1.79045 1.90049 1.92931 1.97897 1.99226 1.87068 2.11594 2.08182 2.08525 2.12037 1.99062 2.17196 2.07050 2.10650 2.10613 2.10698 2.11172 2.06447 2.10383 1.99702 2.18231 3.04988 0.08585 -2.67907 1.49194 -0.62444 0.30291 -1.80926 2.35754 3.06679 0.96516 -1.08549 0.09427 -2.00737 2.22517 -3.12734 0.03661 0.01277 -3.10647 3.13745 -0.00969 -0.00266 3.13339 -0.57272 -2.70473 1.47931 1.55755 -0.57447 -2.67361 -2.59068 1.56049 -0.53865 0.20153 -2.96054 -1.79669 1.32443 2.32076 -0.84131 0.65320 2.76959 -1.41123 2.77534 -1.39146 0.71091 -1.38676 0.72963 2.83199 -0.45738 1.58912 -2.54497 -2.57885 -0.53234 1.61676 1.60790 -2.62878 -0.47969 3.10689 -0.05945 -0.01419 3.10265 -3.11602 0.03680 0.00546 -3.12491 0.00436 -3.13313 3.13473 -0.00276 -0.00583 -3.14126 3.13177 -0.00367 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000108 0.000015 0.006482 0.001339 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.720484e-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 1 2 3 3 3 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 12 12 13 13 14 4 5 4 6 9 11 14 7 10 15 8 16 17 9 18 19 20 21 11 12 22 13 23 14 24 25 1.292 1.3308 1.3714 1.4827 1.4908 1.3976 1.3945 1.5622 1.5315 1.1045 1.5538 1.1017 1.1054 1.5485 1.1021 1.1044 1.1069 1.1037 1.4006 1.4203 1.0901 1.4124 1.0945 1.3997 1.0939 1.0904 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 6 1 2 2 11 3 3 3 7 7 10 6 6 6 8 8 16 7 7 7 9 9 18 3 3 3 8 8 20 6 6 11 5 5 10 10 10 13 12 12 14 5 5 13 3 3 3 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 6 9 9 3 11 14 14 7 10 15 10 15 15 8 16 17 16 17 17 9 18 19 18 19 19 8 20 21 20 21 21 11 12 12 10 22 22 13 23 23 14 24 24 13 25 25 119.8488 125.0024 114.4375 113.2926 120.2588 120.6069 119.1343 101.1954 113.9868 108.8239 112.5316 111.6721 108.4996 103.7156 112.1122 109.2451 112.9563 110.2456 108.4764 104.2064 112.3133 110.2801 111.8632 110.2162 107.9573 102.585 108.8891 110.5548 113.372 114.1587 107.1749 121.2306 119.2824 119.4773 121.4895 114.0542 124.443 118.6283 120.6944 120.6741 120.724 120.9943 118.2813 120.5414 114.4251 125.0327 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 9 4 4 4 9 9 9 4 4 4 6 6 6 2 2 14 14 2 2 11 11 3 3 3 10 10 10 15 15 15 3 3 7 7 15 15 6 6 6 16 16 16 17 17 17 7 7 7 18 18 18 19 19 19 6 6 12 12 6 6 11 11 10 10 23 23 12 12 24 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 4 4 6 6 6 6 6 6 9 9 9 9 9 9 11 11 11 11 14 14 14 14 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 1 1 7 10 15 7 10 15 8 20 21 8 20 21 10 22 10 22 13 25 13 25 8 16 17 8 16 17 8 16 17 11 12 11 12 11 12 9 18 19 9 18 19 9 18 19 3 20 21 3 20 21 3 20 21 5 22 5 22 13 23 13 23 14 24 14 24 5 25 5 174.7275 4.9465 -153.48 85.4814 -35.7567 17.335 -103.7036 135.0583 175.7206 55.3236 -62.1681 5.4513 -114.9457 127.5626 -179.2064 2.06 0.7449 -177.9887 179.7792 -0.5381 -0.172 179.5107 -32.8323 -155.0078 84.7158 89.2251 -32.9504 -153.2268 -148.4643 89.3601 -30.9162 11.4303 -169.7054 -103.0678 75.7965 132.8484 -48.2873 37.4706 158.7444 -80.7955 159.0833 -79.6429 40.8171 -79.3787 41.8951 162.3551 -26.2631 90.9846 -145.8945 -147.8358 -30.5881 92.5328 92.047 -150.7054 -27.5845 178.0486 -3.3537 -0.8135 177.7842 -178.5768 2.0639 0.3077 -179.0517 0.2485 -179.5114 179.6079 -0.1519 -0.32 -179.9672 179.4462 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 182.11519999999996 AuxInfo=1/0/N:13,8,12,7,14,9,11,10,6,4,5,3,1,2/CRV:1.3,3.3,5.3,7.3,8.3,10.2,13.1,14.1/rA:25O1O1NN2NCCCCC3C3C3C3C3HHHHHHHHHHH/rB:;;s1s3;s2;s3;s6;s7;s3s8;s6;s5s10;s10;s12;s5s13;s6;s7;s7;s8;s8;s9;s9;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.811364 0.000000 2.082777 5.129295 0.000000 1.234925 5.804988 1.308456 0.000000 5.124273 1.285788 4.299253 4.921383 0.000000 3.343532 4.777424 1.476633 2.358391 3.747595 0.000000 4.473517 5.196649 2.392905 3.561946 4.360650 1.540626 0.000000 4.191342 5.644964 2.320425 3.545230 5.049456 2.431153 1.521139 0.000000 2.947266 6.071689 1.462990 2.350178 5.386267 2.374578 2.383641 1.516370 0.000000 3.838514 3.526047 2.489760 3.146929 2.357805 1.517109 2.544071 3.529151 3.653811 0.000000 4.175354 2.260430 3.040865 3.835831 1.339898 2.517220 3.115178 3.742218 4.061952 1.384417 0.000000 4.614105 4.015975 3.582995 3.882612 2.730188 2.523270 3.606269 4.788844 4.827474 1.388526 2.392127 0.000000 5.520417 3.530859 4.738516 5.001127 2.363272 3.799869 4.764527 5.901229 6.023459 2.403718 2.753539 1.391689 0.000000 5.726898 2.260558 5.011386 5.428101 1.340037 4.264312 5.054412 5.986801 6.236116 2.747357 2.348003 2.392175 1.387614 0.000000 3.707305 5.645447 2.126433 2.533927 4.505998 1.100624 2.138561 3.156469 2.912891 2.148472 3.412067 2.589805 3.978938 4.753597 0.000000 5.240630 4.681387 3.221206 4.425355 3.948598 2.232653 1.095031 2.173662 3.319031 2.615085 2.873199 3.621279 4.553941 4.671148 2.899005 0.000000 5.111592 6.184024 3.076151 4.057321 5.275680 2.166096 1.097530 2.143972 2.868572 3.295121 4.087663 4.084336 5.319937 5.809036 2.224504 1.767670 0.000000 5.085042 6.593389 3.292826 4.419653 6.042325 3.355054 2.183700 1.093890 2.183395 4.521375 4.762143 5.716554 6.854639 6.970948 3.890766 2.720657 2.354861 0.000000 4.370007 5.018512 2.717245 3.977355 4.649854 2.937785 2.158549 1.096833 2.160017 3.642693 3.434232 5.001197 5.926197 5.754822 3.873770 2.369715 3.015575 1.774329 0.000000 3.407161 7.029608 2.130101 2.627888 6.240185 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146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.79945 -18.73167 -14.13590 -14.11820 -14.04641 -9.96152 -9.95292 -9.94706 -9.94558 -9.94009 -9.93292 -9.92148 -9.91913 -9.91871 -1.10471 -1.04386 -0.92061 -0.84666 -0.77754 -0.75172 -0.73722 -0.69606 -0.64575 -0.61809 -0.58648 -0.56261 -0.53842 -0.49504 -0.48126 -0.46997 -0.46600 -0.44487 -0.44054 -0.43026 -0.41573 -0.40528 -0.39990 -0.39948 -0.37745 -0.36414 -0.35098 -0.34323 -0.33367 -0.32900 -0.31238 -0.30657 -0.25938 -0.21836 -0.19303 -0.18733 -0.18436 -0.12831 -0.06979 -0.06684 0.05562 0.05765 0.07445 0.07818 0.08850 0.09396 0.10745 0.11758 0.11999 0.12692 0.14255 0.14660 0.15878 0.16818 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0.10902 0.00949 -0.09265 0.02513 0.01233 0.01082 0.01041 -0.00639 -0.00171 0.00838 0.00023 -0.00592 -0.00034 0.01446 0.00038 0.00059 0.00183 0.00005 0.00046 0.00162 -0.00014 -0.00022 0.00156 0.00011 0.00268 0.00245 -0.00059 0.00190 0.00028 0.00033 -0.00005 -0.00154 -0.01332 -0.00300 0.00141 -0.00092 -0.00120 -0.01113 -0.01304 0.00647 0.01504 0.00083 -0.00221 0.00337 0.03275 0.02006 -0.06101 0.00181 0.00923 -0.01468 -0.01889 -0.02914 -0.08052 0.03766 0.02264 0.09768 -0.04057 -0.01448 0.06384 0.06715 0.00525 -0.00931 -0.01634 -0.00438 -0.00130 0.00289 -0.00296 -0.00928 0.00497 -0.00329 0.00135 -0.05688 -0.00887 -0.43039 0.09543 0.18437 -0.08777 0.11505 -0.11102 -0.46441 -0.54432 -0.01360 0.10934 0.44608 0.19197 -0.11159 -0.38551 -0.03224 -0.12774 0.35681 -0.14800 -0.03738 -0.54269 0.15581 0.37702 -0.59366 -0.29760 1.28270 -0.04855 -0.55005 0.08492 0.91700 0.02190 1.42270 0.74361 -1.03131 -0.66022 -1.01904 -0.21519 0.63550 -0.32072 -0.14944 -0.01539 0.39090 0.90122 0.36469 -0.05044 0.16368 1.15537 0.11791 1.12642 2.17457 -1.31155 -1.54533 0.59059 -0.74477 -0.28529 0.56201 -0.38257 -0.63266 0.06172 -1.61118 0.14582 -0.30970 -0.16594 -0.71226 -0.40620 -0.69573 -0.59057 0.11171 -1.19960 -0.57012 0.13632 -0.57923 -0.86099 0.81499 -0.24115 0.62328 0.48485 0.63899 0.41585 0.09278 -1.69634 -0.78870 1.65276 -1.45642 -0.53401 2.31409 0.50215 -0.75710 2.06496 -1.04537 -0.61770 -0.14668 0.16744 -0.13010 -0.06494 -0.06361 -0.06716 0.03912 -0.00789 -0.08180 -0.02923 -0.02816 0.01681 -0.09501 0.00172 -0.00622 -0.03271 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 1.13269 0.85889 0.99352 0.90781 0.92928 1.31346 1.06988 0.32816 0.41768 0.23035 1.13263 0.85904 0.97001 0.96797 1.27858 1.12555 0.92731 0.43141 0.40586 0.25293 1.15932 0.83065 0.85356 0.68731 0.99185 0.91522 1.15718 0.21913 -0.03473 0.30879 1.16020 0.82977 0.94665 0.87067 0.76199 0.93425 1.07836 0.20039 0.07593 0.11882 1.15929 0.83078 0.87754 0.56868 1.05133 1.02314 1.00042 0.04401 0.27103 0.07196 1.17429 0.81396 0.73051 0.64346 0.86001 0.88669 0.87808 0.04046 0.08967 0.12207 1.17423 0.81420 0.72596 0.62220 0.91381 0.86496 0.91171 0.19314 0.11743 0.16836 1.17423 0.81423 0.72818 0.60260 0.89715 0.88554 0.90858 0.16029 0.11733 0.16188 1.17428 0.81419 0.73839 0.60510 0.84435 0.83686 0.97609 0.08643 0.09581 0.24280 1.17435 0.81391 0.76197 0.35046 0.91241 0.80473 0.89945 -0.17120 0.11997 -0.18767 1.17420 0.81399 0.75388 0.49461 0.83407 0.87007 0.95411 0.09923 0.20577 0.16300 1.17428 0.81408 0.74959 0.52456 0.92225 0.81961 0.91674 0.04901 0.22529 0.23276 1.17436 0.81412 0.75803 0.50117 0.93681 0.79703 0.90236 0.01907 0.20902 0.06295 1.17425 0.81419 0.76236 0.45300 0.93311 0.83132 0.88286 0.15235 0.17027 0.09629 0.51749 0.21414 0.51664 0.22609 0.51867 0.24286 0.51653 0.24599 0.51693 0.24034 0.51731 0.26321 0.51605 0.21896 0.51225 0.18683 0.51783 0.22552 0.51630 0.24114 0.51239 0.19614 2.0187 -2.6695 4.9637 5.9867 -76.4816 -87.2979 -85.8451 -15.3664 -8.3452 1.7963 6.7266 -4.0897 -2.6369 -15.3664 -8.3452 1.7963 2.9415 -12.1985 19.0488 -12.4500 5.6527 33.2439 13.4438 9.1913 6.2346 7.3539 -2205.6374 -740.2804 -568.3434 -79.1695 -96.4729 -14.0713 2.7361 -44.0180 1.6199 -545.7675 -541.3913 -219.1116 -7.5112 4.0665 -32.5716 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 182.11519999999996 AuxInfo=1/0/N:13,8,12,7,14,9,11,10,6,4,5,3,1,2/CRV:1.3,3.3,5.3,7.3,8.3,10.2,13.1,14.1/rA:25O1O1NN2NCCCCC3C3C3C3C3HHHHHHHHHHH/rB:;;s1s3;s2;s3;s6;s7;s3s8;s6;s5s10;s10;s12;s5s13;s6;s7;s7;s8;s8;s9;s9;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.013673 0.000000 2.225159 5.039300 0.000000 1.292028 5.399152 1.371387 0.000000 5.605240 1.330831 4.270457 4.759494 0.000000 3.601025 4.921184 1.482727 2.470481 3.848225 0.000000 4.495844 5.763013 2.353403 3.622078 4.721948 1.562227 0.000000 4.207004 5.585612 2.371981 3.710685 4.832112 2.450705 1.553807 0.000000 2.739623 5.548381 1.490811 2.539427 4.951674 2.499987 2.448075 1.548482 0.000000 4.435748 3.651361 2.527889 3.298891 2.441312 1.531494 2.572865 3.249568 3.479862 0.000000 4.366427 2.366224 2.875965 3.471545 1.397628 2.555667 3.529379 3.638827 3.624806 1.400593 0.000000 5.742858 4.160728 3.830792 4.530123 2.829926 2.547637 3.274007 4.271154 4.773834 1.420278 2.436507 0.000000 6.726833 3.643324 4.958956 5.571823 2.426409 3.838252 4.536127 5.325222 5.843555 2.436013 2.786261 1.412363 0.000000 6.666210 2.367611 5.130690 5.663347 1.394513 4.339503 5.125816 5.553387 5.912300 2.808291 2.407449 2.444135 1.399671 0.000000 3.838893 5.648807 2.115493 2.616937 4.513155 1.104528 2.221483 3.382623 3.312869 2.153817 3.322665 2.746639 4.104361 4.814478 0.000000 5.515194 5.788292 3.313284 4.566094 4.672161 2.224861 1.101697 2.227863 3.422519 2.681917 3.713741 2.940757 4.087638 4.817415 2.785561 0.000000 4.680267 6.809154 2.798019 3.882577 5.750656 2.191066 1.105372 2.196555 2.849640 3.470375 4.518719 4.051666 5.396342 6.109111 2.398837 1.790936 0.000000 4.904180 6.567547 3.301260 4.571092 5.859588 3.422758 2.220212 1.102120 2.209870 4.302056 4.717136 5.211993 6.268473 6.540862 4.231508 2.732416 2.466942 0.000000 4.715215 4.840840 2.895410 4.207606 4.197083 2.862812 2.196233 1.104351 2.190721 3.123868 3.205154 4.103552 4.915448 4.950603 3.923256 2.472019 3.094241 1.784590 0.000000 2.722056 6.615010 2.125115 2.822659 6.020664 3.189926 2.994259 2.232226 1.106875 4.404232 4.668431 5.642902 6.804630 6.958631 3.755392 4.040761 2.992692 2.457576 3.091283 0.000000 2.763339 5.193846 2.143864 2.889288 4.859279 3.286323 3.386259 2.239407 1.103722 3.925187 3.659980 5.295873 6.181464 5.997312 4.170677 4.243857 3.919095 2.821790 2.431293 1.779009 0.000000 3.670306 2.517599 2.571263 3.043511 2.093763 2.841748 3.776250 3.499174 3.123773 2.208443 1.090149 3.454775 3.872585 3.354595 3.688313 4.196900 4.713091 4.548346 3.094061 4.150987 2.891456 0.000000 6.157452 5.255213 4.199237 4.900577 3.924396 2.756747 3.255347 4.543742 5.146680 2.191383 3.433140 1.094508 2.184023 3.436980 2.626059 2.811604 3.786371 5.365842 4.573336 5.875077 5.842267 4.378973 0.000000 7.740255 4.511324 5.950861 6.548825 3.403411 4.731055 5.317373 6.226704 6.844146 3.438944 3.879644 2.186887 1.093872 2.146269 4.856985 4.728777 6.093101 7.108242 5.833252 7.774157 7.234435 4.964760 2.534028 0.000000 7.594682 2.527612 6.165118 6.644941 2.095507 5.426410 6.179563 6.536402 6.902046 3.895458 3.358549 3.462128 2.213650 1.090396 5.892768 5.818455 7.176233 7.497836 5.847580 7.967220 6.896770 4.186215 4.381077 2.544860 0.000000 1.0965272 0.4646393 0.4017011 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= 160 160 160 160 160 MxSgAt= 25 MxSgA2= 25. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5671 NPrTT= 29247 LenC2= 5318 LenP2D= 18423. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 1.48D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 161 161 161 161 161 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -662.939682269244 -662.863370717714 0.076311551530 -660.474112271835 2.389258445878 -662.986757705829 -2.512645433993 -659.944209405356 3.042548300473 -663.070365866969 -3.126156461613 -663.133980347109 -0.063614480141 -663.202607730066 -0.068627382957 -663.220227484979 -0.017619754913 -663.222849291009 -0.002621806031 -663.222908398222 -0.000059107213 -663.222911248841 -0.000002850619 -663.222911637499 -0.000000388657 -663.222815185213 0.000096452285 -663.222638671497 0.000176513716 -663.222809441578 -0.000170770081 -663.222826832590 -0.000017391011 -663.222826797220 0.000000035369 -663.222826905040 -0.000000107820 -663.222826909711 -0.000000004671 -663.222826910266 -0.000000000555 -663.222826910365 -0.000000000099 -663.222826910381 -0.000000000017 -663.222826910 23 6.617081684342e+02 -3.338583937819e+03 1.118517358373e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430774. IVT= 99276 IEndB= 99276 NGot= 939524096 MDV= 852258615 LenX= 852258615 LenY= 852231930 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.94201686e-01 -1.05027302e+00 1.95288746e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 8 8 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.025466253 0.046903215 -0.055273714 -0.023556973 -0.020765410 -0.051570721 -0.020174234 -0.101704318 0.008200174 -0.017278362 0.075175771 0.048765125 -0.005593229 -0.006077696 -0.014114720 -0.009407474 -0.004191710 0.014985599 0.003045648 -0.010736826 0.009718053 0.003301486 -0.010331303 -0.008035311 0.015173084 -0.016312244 -0.025832708 0.022106455 0.002788388 0.000476879 0.037197301 -0.003641292 0.010052455 0.003436522 0.009549569 0.022302469 -0.009088743 0.001531912 0.000711553 -0.025404910 0.023232770 0.035805118 -0.001787080 0.008494107 0.003975293 -0.005443613 0.000840339 0.001032694 -0.000150438 -0.001408635 0.005336540 0.004871500 -0.003706553 -0.000146069 -0.000061599 -0.000538611 -0.005678735 0.005151217 0.005030424 0.007016726 0.001932483 0.004024439 -0.003468918 0.002832940 -0.001563185 -0.005618291 0.004360522 0.001826995 0.003744955 -0.005242483 0.002223572 0.001979038 -0.005686272 -0.000643720 -0.004363485 0.101704318 0.022069149 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -663.298267597420 -663.298320567542 -0.000052970122 -663.298321209329 -0.000000641787 -663.298321726982 -0.000000517653 -663.298321452878 0.000000274103 -663.298322426942 -0.000000974064 -663.298322541424 -0.000000114482 -663.298322541806 -0.000000000383 -663.298322541959 -0.000000000152 -663.298322541969 -0.000000000010 -663.298322541971 -0.000000000003 -663.298322542 11 6.603116662396e+02 -3.305293152304e+03 1.102742644233e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430774. IVT= 99276 IEndB= 99276 NGot= 939524096 MDV= 852258615 LenX= 852258615 LenY= 852231930 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= 13203 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.773951 -18.746838 -14.140931 -14.110185 -14.073063 -9.979800 -9.959078 -9.958582 -9.955002 -9.954229 -9.944172 -9.935673 -9.932977 -9.928458 -1.039499 -1.010847 -0.896060 -0.832469 -0.765459 -0.745130 -0.731242 -0.694263 -0.645840 -0.612801 -0.594220 -0.559741 -0.535586 -0.496100 -0.475885 -0.470686 -0.457118 -0.439017 -0.425431 -0.418206 -0.412348 -0.407341 -0.405977 -0.391600 -0.373130 -0.356159 -0.352510 -0.349210 -0.342187 -0.318924 -0.312785 -0.306668 -0.262731 -0.235328 -0.200976 -0.194331 -0.184492 -0.094365 -0.085943 -0.070980 0.038729 0.060558 0.066280 0.071103 0.075790 0.081835 0.093768 0.100828 0.109377 0.114965 0.118324 0.132758 0.139883 0.142087 0.152518 0.164989 0.172407 0.181973 0.194543 0.202878 0.205695 0.213609 0.218489 0.239161 0.248935 0.258631 0.259125 0.272690 0.280658 0.298706 0.312009 0.316233 0.324665 0.337123 0.345040 0.350626 0.360774 0.366523 0.376516 0.379085 0.391899 0.399985 0.408606 0.413295 0.433739 0.445735 0.454058 0.464177 0.473545 0.515781 0.533543 0.545930 0.566131 0.577544 0.585908 0.594259 0.595370 0.620460 0.635466 0.665847 0.681263 0.708321 0.730758 0.751054 0.759514 0.825761 0.844224 0.862132 0.880588 0.889642 0.902682 0.925566 0.931053 0.936104 0.955481 0.994596 1.000482 1.032078 1.044584 1.069355 1.099190 1.111776 1.161215 1.170273 1.183147 1.207921 1.277429 1.289791 1.390785 1.400885 1.455204 1.476869 1.621233 1.642188 22.298373 22.464236 22.483250 22.563700 22.580049 22.613575 22.634490 22.647703 22.708957 31.310764 31.394489 31.464439 41.481694 41.527983 29.117624 29.119387 22.046272 22.049570 22.044461 15.957952 15.954724 15.953356 15.958431 15.954643 15.955407 15.954905 15.957220 15.957661 2.412781 2.332988 2.044209 1.957275 1.838326 1.704351 1.804166 1.613678 1.870527 1.655595 1.593634 1.486512 1.477489 1.163665 1.398940 1.305559 2.046313 1.355471 1.409651 1.531950 1.236130 1.731543 1.608345 1.602492 1.494490 1.377727 1.455117 1.616454 1.357666 1.202931 1.846442 1.412468 1.229938 2.063448 2.405286 2.005285 2.525377 2.350494 2.083078 1.472437 1.703510 1.588765 1.332820 1.528528 1.662973 1.462399 1.403841 1.304957 1.620278 1.331690 1.965736 1.857037 1.578397 1.714781 1.864812 1.282432 1.426483 1.637072 1.641294 1.677489 1.592031 1.407864 1.699316 1.777346 1.378580 1.248132 1.185465 1.592785 1.298632 2.026519 1.791360 1.810112 1.654079 1.632459 1.983179 1.784909 2.568091 2.460613 1.752738 2.115255 2.486825 2.195203 1.845609 2.256424 2.100783 2.168535 1.882033 2.154576 1.782541 2.001439 2.775582 1.961320 2.076506 2.471473 2.616346 2.144023 2.402467 2.248101 2.371350 2.275452 2.254425 2.343117 2.483632 2.397748 2.578754 2.307602 2.592978 2.795662 2.852687 2.698165 2.855821 2.714698 2.659562 2.907258 2.837319 2.979279 3.053231 2.789122 2.844708 2.780597 2.663814 2.895040 2.743322 2.713465 2.808358 3.268077 3.336351 2.933841 2.850193 3.048648 3.596487 3.812232 4.813765 5.055605 57.408080 57.410897 57.409958 57.402222 57.400113 57.402879 57.372414 57.397622 57.387214 80.091076 80.069441 80.059510 105.848628 105.847727 6.603116662396D+02 PT2515.900S Tue Jul 4 02:38:52 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O N N N C C C C C C C C C H H H H H H H H H H H -0.181717 -0.351299 -0.088286 0.022966 0.101811 -0.239192 -0.506006 -0.450000 -0.414288 0.521637 -0.362934 -0.428173 -0.174918 -0.269987 0.268371 0.257266 0.238471 0.237485 0.242731 0.219486 0.264990 0.300914 0.256646 0.242555 0.291472 0.00000 -9.97980 -9.95908 -9.95858 -9.95500 -9.95423 -9.94417 -9.93567 -9.93298 -9.92846 -1.03950 -1.01085 -0.89606 -0.83247 -0.76546 -0.74513 -0.73124 -0.69426 -0.64584 -0.61280 -0.59422 -0.55974 -0.53559 -0.49610 -0.47588 -0.47069 -0.45712 -0.43902 -0.42543 -0.41821 -0.41235 -0.40734 -0.40598 -0.39160 -0.37313 -0.35616 -0.35251 -0.34921 -0.34219 -0.31892 -0.31278 -0.30667 -0.26273 -0.23533 -0.20098 -0.19433 -0.18449 -0.09437 -0.08594 -0.07098 0.03873 0.06056 0.06628 0.07110 0.07579 0.08183 0.09377 0.10083 0.10938 0.11496 0.11832 0.13276 0.13988 0.14209 0.15252 0.16499 0.17241 0.18197 0.19454 0.20288 0.20570 0.21361 0.21849 0.23916 0.24894 0.25863 0.25912 0.27269 0.28066 0.29871 0.31201 0.31623 0.32467 0.33712 0.34504 0.35063 0.36077 0.36652 0.37652 0.37908 0.39190 0.39999 0.40861 0.41330 0.43374 0.44573 0.45406 0.46418 0.47355 0.51578 0.53354 0.54593 0.56613 0.57754 0.58591 0.59426 0.59537 0.62046 0.63547 0.66585 0.68126 0.70832 0.73076 0.75105 0.75951 0.82576 0.84422 0.86213 0.88059 0.88964 0.90268 0.92557 0.93105 0.93610 0.95548 0.99460 1.00048 1.03208 1.04458 1.06936 1.09919 1.11178 1.16121 1.17027 1.18315 1.20792 1.27743 1.28979 1.39078 1.40089 1.45520 1.47687 1.62123 1.64219 22.29837 22.46424 22.48325 22.56370 22.58005 22.61357 22.63449 22.64770 22.70896 31.31076 31.39449 31.46444 41.48169 41.52798 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.77395 -18.74684 -14.14093 -14.11019 -14.07306 -9.97980 -9.95908 -9.95858 -9.95500 -9.95423 -9.94417 -9.93567 -9.93298 -9.92846 -1.03950 -1.01085 -0.89606 -0.83247 -0.76546 -0.74513 -0.73124 -0.69426 -0.64584 -0.61280 -0.59422 -0.55974 -0.53559 -0.49610 -0.47588 -0.47069 -0.45712 -0.43902 -0.42543 -0.41821 -0.41235 -0.40734 -0.40598 -0.39160 -0.37313 -0.35616 -0.35251 -0.34921 -0.34219 -0.31892 -0.31278 -0.30667 -0.26273 -0.23533 -0.20098 -0.19433 -0.18449 -0.09437 -0.08594 -0.07098 0.03873 0.06056 0.06628 0.07110 0.07579 0.08183 0.09377 0.10083 0.10938 0.11496 0.11832 0.13276 0.13988 0.14209 0.15252 0.16499 0.17241 0.18197 0.19454 0.20288 0.20570 0.21361 0.21849 0.23916 0.24894 0.25863 0.25912 0.27269 0.28066 0.29871 0.31201 0.31623 0.32467 0.33712 0.34504 0.35063 0.36077 0.36652 0.37652 0.37908 0.39190 0.39999 0.40861 0.41330 0.43374 0.44573 0.45406 0.46418 0.47355 0.51578 0.53354 0.54593 0.56613 0.57754 0.58591 0.59426 0.59537 0.62046 0.63547 0.66585 0.68126 0.70832 0.73076 0.75105 0.75951 0.82576 0.84422 0.86213 0.88059 0.88964 0.90268 0.92557 0.93105 0.93610 0.95548 0.99460 1.00048 1.03208 1.04458 1.06936 1.09919 1.11178 1.16121 1.17027 1.18315 1.20792 1.27743 1.28979 1.39078 1.40089 1.45520 1.47687 1.62123 1.64219 22.29837 22.46424 22.48325 22.56370 22.58005 22.61357 22.63449 22.64770 22.70896 31.31076 31.39449 31.46444 41.48169 41.52798 0.58054 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 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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 1.13273 0.85894 0.98782 0.93242 0.96271 1.36811 0.96554 0.29390 0.48184 0.29135 1.13275 0.85894 0.97951 0.97100 1.32057 1.13014 0.83483 0.46792 0.43041 0.21283 1.15944 0.83075 0.84747 0.69817 1.05262 0.91873 1.03711 0.29346 0.03622 0.25881 1.16046 0.82965 0.95685 0.86586 0.86691 0.95250 0.87442 0.13980 0.17401 0.13922 1.15945 0.83077 0.87083 0.64395 1.02519 1.00611 0.96821 0.07003 0.35473 0.03170 1.17435 0.81401 0.73048 0.65250 0.83935 0.91918 0.84057 0.02812 0.11034 0.09406 1.17431 0.81419 0.72581 0.64613 0.92319 0.84069 0.89202 0.22895 0.08630 0.13093 1.17427 0.81427 0.72403 0.63585 0.91606 0.89370 0.85613 0.20581 0.14951 0.08759 1.17433 0.81428 0.73612 0.61706 0.91675 0.77678 0.93756 0.15233 0.08037 0.18314 1.17441 0.81396 0.76084 0.38922 0.90720 0.76286 0.91682 -0.17588 0.22121 -0.21509 1.17432 0.81406 0.75431 0.53151 0.82165 0.82400 0.96206 0.10081 0.20791 0.15167 1.17432 0.81416 0.74756 0.53702 0.90707 0.78894 0.93396 0.00161 0.25908 0.20409 1.17440 0.81417 0.75797 0.50856 0.93920 0.75222 0.92511 0.03694 0.23919 0.01719 1.17435 0.81422 0.76398 0.47380 0.90094 0.81923 0.87949 0.12990 0.21248 0.06725 0.51210 0.20968 0.51331 0.23860 0.51345 0.24681 0.51262 0.24555 0.51355 0.24346 0.50870 0.23312 0.51025 0.22541 0.50702 0.19213 0.51365 0.23452 0.51212 0.25234 0.50783 0.20849 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O N N N C C C C C C C C C H H H H H H H H H H H -0.275349 -0.338898 -0.132765 0.040330 0.039047 -0.202956 -0.462518 -0.457220 -0.388727 0.444452 -0.342285 -0.367812 -0.164942 -0.235649 0.278224 0.248090 0.239735 0.241829 0.242987 0.258183 0.264342 0.300853 0.251832 0.235543 0.283673 0.00000 -1.09748083e-01 -1.80342519e+00 2.37218726e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2790 -4.5838 6.0295 7.5792 -82.9708 -88.5672 -86.1695 -11.9949 -4.9300 4.1238 2.9317 -2.6647 -0.2670 -11.9949 -4.9300 4.1238 -78.3048 -21.0048 44.8019 -22.1655 -38.3851 51.5851 5.2056 -6.6957 7.4107 11.4884 -2321.5731 -602.7146 -781.0012 -109.1786 -0.5809 -51.1730 101.4665 -59.5767 101.4237 -563.1996 -595.0760 -232.5437 74.4485 36.7012 -11.1418 0 -663.2983225 3.11E-9 2.848E-5 2.1796516,-1.9811233,-0.1985283,-8.9179194,-3.6653141,3.0659471 C01[X(C9H11N3O2)] -0.1097481 -1.8034252 2.3721873 @ -0.000063135 -0.000028805 0.000086299 0.000008376 -0.000011838 0.000030962 0.000002173 -0.000004260 0.000053006 0.000079128 0.000026474 -0.000093825 0.000012129 0.000050626 0.000017555 -0.000024898 0.000013893 0.000019763 0.000054521 0.000009644 -0.000000870 -0.000064293 0.000014742 -0.000024283 0.000067295 -0.000019898 -0.000009795 -0.000024222 -0.000004060 -0.000018757 -0.000035963 -0.000029511 -0.000021865 -0.000003629 -0.000012971 -0.000010293 0.000000270 0.000006148 0.000012366 0.000018665 -0.000001831 -0.000036724 0.000030902 -0.000016311 -0.000013743 -0.000021065 0.000001659 -0.000013152 -0.000020310 -0.000030927 0.000009701 0.000007100 0.000009642 0.000017057 0.000010686 -0.000004833 -0.000001896 -0.000015572 -0.000005261 -0.000009302 -0.000022541 0.000003621 0.000004439 -0.000006022 0.000017250 0.000014893 -0.000002899 0.000006862 -0.000001661 0.000005339 0.000005286 -0.000001530 0.000007967 0.000004659 -0.000008348 182.11519999999996 AuxInfo=1/0/N:13,8,12,7,14,9,11,10,6,4,5,3,1,2/CRV:1.3,3.3,5.3,7.3,8.3,10.2,13.1,14.1/rA:25O1O1NN2NCCCCC3C3C3C3C3HHHHHHHHHHH/rB:;;s1s3;s2;s3;s6;s7;s3s8;s6;s5s10;s10;s12;s5s13;s6;s7;s7;s8;s8;s9;s9;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000127579 EM64L-G09RevD.01 4-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C9H11N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 182.11519999999996 0 1 AuxInfo=1/0/N:13,8,12,7,14,9,11,10,6,4,5,3,1,2/CRV:1.3,3.3,5.3,7.3,8.3,10.2,13.1,14.1/rA:25O1O1NN2NCCCCC3C3C3C3C3HHHHHHHHHHH/rB:;;s1s3;s2;s3;s6;s7;s3s8;s6;s5s10;s10;s12;s5s13;s6;s7;s7;s8;s8;s9;s9;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11866.inp" -scrdir="/scratch/" chk=000127579-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000127579 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 16 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 0 0 2 2 2 0 0 0 0 0 0 0 0 0 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 (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| 0.000186 0.000059 0.104173 0.034344 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.645515e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 878.9405422330 162 380 162 51 51 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 182.11519999999996 AuxInfo=1/0/N:13,8,12,7,14,9,11,10,6,4,5,3,1,2/CRV:1.3,3.3,5.3,7.3,8.3,10.2,13.1,14.1/rA:25O1O1NN2NCCCCC3C3C3C3C3HHHHHHHHHHH/rB:;;s1s3;s2;s3;s6;s7;s3s8;s6;s5s10;s10;s12;s5s13;s6;s7;s7;s8;s8;s9;s9;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.013673 0.000000 2.225159 5.039301 0.000000 1.292028 5.399152 1.371387 0.000000 5.605239 1.330831 4.270457 4.759493 0.000000 3.601025 4.921184 1.482727 2.470480 3.848225 0.000000 4.495844 5.763013 2.353402 3.622078 4.721949 1.562228 0.000000 4.207004 5.585612 2.371981 3.710684 4.832111 2.450705 1.553807 0.000000 2.739622 5.548381 1.490810 2.539427 4.951675 2.499988 2.448076 1.548483 0.000000 4.435747 3.651361 2.527889 3.298890 2.441312 1.531494 2.572866 3.249568 3.479862 0.000000 4.366427 2.366224 2.875965 3.471545 1.397627 2.555666 3.529379 3.638827 3.624806 1.400592 0.000000 5.742858 4.160728 3.830791 4.530122 2.829927 2.547637 3.274007 4.271153 4.773834 1.420278 2.436506 0.000000 6.726833 3.643323 4.958956 5.571822 2.426409 3.838251 4.536127 5.325221 5.843554 2.436013 2.786261 1.412363 0.000000 6.666209 2.367611 5.130690 5.663346 1.394512 4.339503 5.125816 5.553386 5.912300 2.808291 2.407448 2.444135 1.399671 0.000000 3.838893 5.648807 2.115494 2.616937 4.513155 1.104528 2.221483 3.382623 3.312869 2.153817 3.322665 2.746638 4.104360 4.814478 0.000000 5.515194 5.788293 3.313284 4.566093 4.672161 2.224862 1.101697 2.227863 3.422519 2.681918 3.713741 2.940757 4.087638 4.817415 2.785561 0.000000 4.680267 6.809154 2.798019 3.882577 5.750657 2.191067 1.105372 2.196555 2.849641 3.470376 4.518719 4.051666 5.396342 6.109111 2.398837 1.790935 0.000000 4.904180 6.567547 3.301260 4.571092 5.859588 3.422759 2.220212 1.102120 2.209870 4.302057 4.717136 5.211993 6.268473 6.540861 4.231508 2.732416 2.466942 0.000000 4.715215 4.840841 2.895410 4.207606 4.197083 2.862812 2.196233 1.104351 2.190722 3.123868 3.205154 4.103551 4.915448 4.950603 3.923256 2.472019 3.094241 1.784590 0.000000 2.722056 6.615011 2.125115 2.822659 6.020665 3.189926 2.994259 2.232227 1.106875 4.404232 4.668431 5.642902 6.804630 6.958631 3.755393 4.040762 2.992693 2.457576 3.091284 0.000000 2.763339 5.193846 2.143864 2.889288 4.859278 3.286323 3.386259 2.239407 1.103722 3.925187 3.659979 5.295873 6.181463 5.997311 4.170677 4.243857 3.919096 2.821790 2.431293 1.779009 0.000000 3.670306 2.517599 2.571263 3.043511 2.093763 2.841748 3.776250 3.499173 3.123773 2.208443 1.090149 3.454774 3.872584 3.354594 3.688313 4.196900 4.713092 4.548346 3.094061 4.150987 2.891455 0.000000 6.157452 5.255213 4.199237 4.900576 3.924396 2.756747 3.255347 4.543741 5.146680 2.191384 3.433140 1.094508 2.184023 3.436980 2.626058 2.811604 3.786371 5.365843 4.573335 5.875078 5.842266 4.378973 0.000000 7.740254 4.511323 5.950861 6.548824 3.403411 4.731055 5.317374 6.226703 6.844146 3.438944 3.879643 2.186888 1.093873 2.146268 4.856985 4.728778 6.093101 7.108243 5.833252 7.774158 7.234435 4.964759 2.534029 0.000000 7.594682 2.527611 6.165118 6.644940 2.095507 5.426410 6.179564 6.536401 6.902046 3.895458 3.358549 3.462129 2.213651 1.090397 5.892768 5.818456 7.176234 7.497836 5.847581 7.967220 6.896769 4.186215 4.381077 2.544860 0.000000 C9H11N3O2 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 0 182.11519999999996 AuxInfo=1/0/N:13,8,12,7,14,9,11,10,6,4,5,3,1,2/CRV:1.3,3.3,5.3,7.3,8.3,10.2,13.1,14.1/rA:25O1O1NN2NCCCCC3C3C3C3C3HHHHHHHHHHH/rB:;;s1s3;s2;s3;s6;s7;s3s8;s6;s5s10;s10;s12;s5s13;s6;s7;s7;s8;s8;s9;s9;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.0965273 0.4646393 0.4017012 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= 5671 NPrTT= 29247 LenC2= 5318 LenP2D= 18423. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 1.48D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 161 161 161 161 161 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -662.989708357129 -663.016843080276 -0.027134723146 -663.005481003083 0.011362077192 -662.355347058060 0.650133945024 -662.355407625561 -0.000060567501 -661.526257383400 0.829150242161 -662.430024429996 -0.903767046597 -662.403367803116 0.026656626881 -663.282670908918 -0.879303105802 -663.222713526753 0.059957382165 -663.251964116264 -0.029250589510 -663.293423967373 -0.041459851109 -663.298075196538 -0.004651229166 -663.298315146921 -0.000239950383 -663.298319755744 -0.000004608823 -663.298320172278 -0.000000416534 -663.298320201693 -0.000000029415 -663.298320205717 -0.000000004023 -663.298320206233 -0.000000000516 -663.298320206307 -0.000000000074 -663.298320206319 -0.000000000013 -663.298320206 21 6.603117042957e+02 -3.305293310605e+03 1.102742743870e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=89431042. IVT= 99544 IEndB= 99544 NGot= 939524096 MDV= 852258347 LenX= 852258347 LenY= 852231662 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523680 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=89338987. 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 7.26D-15 1.28D-09 XBig12= 5.01D+02 1.53D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 7.26D-15 1.28D-09 XBig12= 4.52D+02 4.08D+00. 75 vectors produced by pass 2 Test12= 7.26D-15 1.28D-09 XBig12= 2.84D+00 1.76D-01. 75 vectors produced by pass 3 Test12= 7.26D-15 1.28D-09 XBig12= 1.79D-03 3.65D-03. 55 vectors produced by pass 4 Test12= 7.26D-15 1.28D-09 XBig12= 2.49D-07 4.79D-05. 4 vectors produced by pass 5 Test12= 7.26D-15 1.28D-09 XBig12= 2.62D-11 6.83D-07. 2 vectors produced by pass 6 Test12= 7.26D-15 1.28D-09 XBig12= 3.70D-15 6.48D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 361 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 124.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 147.425 -3.437 133.722 2.137 16.119 92.770 261.515 -2.537 353.484 24.794 82.937 188.033 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1205.400S Tue Jul 4 02:44:23 2017 -18.77395 -18.74684 -14.14093 -14.11017 -14.07305 -9.97980 -9.95907 -9.95858 -9.95500 -9.95423 -9.94417 -9.93567 -9.93298 -9.92846 -1.03949 -1.01085 -0.89606 -0.83247 -0.76546 -0.74513 -0.73124 -0.69426 -0.64584 -0.61280 -0.59422 -0.55974 -0.53558 -0.49609 -0.47589 -0.47069 -0.45711 -0.43902 -0.42543 -0.41821 -0.41235 -0.40734 -0.40598 -0.39160 -0.37313 -0.35616 -0.35251 -0.34921 -0.34219 -0.31893 -0.31278 -0.30667 -0.26273 -0.23532 -0.20098 -0.19433 -0.18449 -0.09436 -0.08594 -0.07098 0.03873 0.06056 0.06628 0.07111 0.07578 0.08184 0.09377 0.10083 0.10938 0.11496 0.11833 0.13276 0.13989 0.14209 0.15252 0.16499 0.17241 0.18197 0.19454 0.20288 0.20569 0.21361 0.21848 0.23917 0.24897 0.25863 0.25913 0.27269 0.28066 0.29871 0.31201 0.31624 0.32466 0.33716 0.34503 0.35062 0.36077 0.36653 0.37653 0.37909 0.39189 0.39998 0.40859 0.41330 0.43373 0.44572 0.45406 0.46419 0.47353 0.51579 0.53354 0.54596 0.56614 0.57754 0.58591 0.59422 0.59538 0.62046 0.63550 0.66586 0.68128 0.70835 0.73077 0.75104 0.75953 0.82576 0.84425 0.86213 0.88059 0.88966 0.90268 0.92557 0.93108 0.93611 0.95548 0.99460 1.00050 1.03208 1.04460 1.06937 1.09920 1.11178 1.16122 1.17027 1.18315 1.20793 1.27743 1.28977 1.39079 1.40089 1.45520 1.47684 1.62123 1.64219 22.29838 22.46424 22.48325 22.56371 22.58005 22.61357 22.63449 22.64770 22.70896 31.31077 31.39448 31.46445 41.48169 41.52798 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O N N N C C C C C C C C C H H H H H H H H H H H -0.275365 -0.338883 -0.132635 0.040323 0.039063 -0.203111 -0.462393 -0.457289 -0.388961 0.444449 -0.342351 -0.367818 -0.164829 -0.235683 0.278289 0.248104 0.239709 0.241847 0.243017 0.258233 0.264387 0.300865 0.251842 0.235517 0.283673 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 O O N N N C C C C C C C C C -0.275365 -0.338883 -0.132635 0.040323 0.039063 0.075178 0.025420 0.027575 0.133659 0.444449 -0.041486 -0.115976 0.070688 0.047989 0.00000 1.48709882e-01 -2.96133567e+00 3.16598157e-01 1.47424831e+02 -3.43666827e+00 1.33721522e+02 2.13678688e+00 1.61192441e+01 9.27695069e+01 -8.6528 -2.8413 -0.0009 -0.0008 -0.0005 8.5286 21.9995 45.0734 79.9218 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.4375 45.0250 79.9100 115.8173 198.5657 200.9292 202.8894 224.1701 302.9961 325.7660 378.3033 446.7993 461.0840 508.7449 535.9600 558.6856 574.7686 646.2557 683.0857 738.0072 756.9067 785.7045 824.7854 847.3951 867.1215 871.3345 877.0157 905.5654 948.7627 960.4400 983.4857 996.9024 1047.6560 1076.7964 1086.1723 1115.7575 1140.4430 1150.3470 1168.4739 1184.8361 1191.8408 1225.0515 1245.3696 1259.8422 1284.6029 1291.6049 1297.6907 1310.4459 1324.0330 1327.5745 1348.1147 1419.1617 1465.1730 1472.8038 1483.8516 1485.8861 1543.2601 1614.1294 3001.3724 3014.5070 3023.0764 3035.7510 3063.1354 3089.1724 3100.6874 3148.6745 3170.9987 3208.7979 3215.6589 5.1269 7.3193 4.3595 2.8201 4.4640 3.3443 3.8783 6.9037 2.8764 7.3894 5.3918 3.2332 6.0567 5.0015 8.0665 2.7646 3.7697 3.4331 2.1779 3.9905 5.1783 1.5525 2.6729 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