Gaussian 09 GINC-KIMIK2025 CBGUSER 000235136 EM64L-G09RevD.01 17-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 176.08589999999992 0 1 AuxInfo=1/0/N:9,10,12,13,7,8,11,5,6,2,3,4,1/E:(1,2)(3,4)(11,12)/CRV:7.3,10.1,11.1,12.1/rA:27OO1O1O1NNCCCCC3CCHHHHHHHHHHHHHH/rB:;;;;s3s4s5;s5;s1;s7;s7;s1s2s5;s8;s8;s7;s8;s9;s9;s9;s10;s10;s10;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11207.inp" -scrdir="/scratch/" chk=000235136.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 000235136 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 16 16 16 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 0 0 2 2 0 0 0 0 0 0 0 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 1 1 2 3 4 5 5 5 7 7 7 8 8 8 9 9 9 10 10 10 12 12 12 13 13 13 8 11 11 6 6 6 7 11 9 10 14 12 13 15 16 17 18 19 20 21 22 23 24 25 26 27 1.4956 1.3669 1.2052 1.2068 1.2162 1.4141 1.5261 1.4405 1.5257 1.5253 1.1278 1.5154 1.5169 1.1132 1.097 1.1004 1.097 1.0965 1.0962 1.1019 1.0972 1.1016 1.0967 1.0971 1.0986 1.0984 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 6 6 7 3 3 4 5 5 5 9 9 10 1 1 1 12 12 13 7 7 7 16 16 17 7 7 7 19 19 20 1 1 2 8 8 8 22 22 23 8 8 8 25 25 26 1 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 11 7 11 11 4 5 5 9 10 14 10 14 14 12 13 15 13 15 15 16 17 18 17 18 18 19 20 21 20 21 21 2 5 5 22 23 24 23 24 24 25 26 27 26 27 27 116.4045 118.4371 119.7517 121.8081 128.0359 117.0571 114.8968 109.0907 109.2425 106.6918 112.8975 109.1618 109.5651 108.1775 101.3886 106.7371 114.6176 112.1302 112.8077 110.5994 111.9904 112.0014 107.0905 107.3197 107.5871 111.9602 110.9307 111.7817 107.519 107.151 107.2493 124.6345 109.4207 125.9361 111.4386 111.1357 112.2057 107.0624 107.4317 107.3053 111.1228 111.3999 111.7991 107.8245 107.6519 106.8213 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 8 8 7 7 11 11 6 6 6 11 11 11 6 6 7 7 5 5 5 10 10 10 14 14 14 5 5 5 9 9 9 14 14 14 1 1 1 13 13 13 15 15 15 1 1 1 12 12 12 15 15 15 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 6 6 6 6 7 7 7 7 7 7 11 11 11 11 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 12 13 15 2 5 3 4 3 4 9 10 14 9 10 14 1 2 1 2 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 76.2022 -162.9083 -44.6471 0.9928 -177.9802 -169.0703 9.8613 10.303 -170.7654 -130.1292 106.029 -12.3283 50.5111 -73.3307 168.312 -156.4159 24.6277 22.9356 -156.0208 174.6298 -66.005 54.9676 -63.7182 55.6469 176.6195 58.3962 177.7613 -61.266 -59.7224 -179.8366 60.5117 178.7114 58.5973 -61.0545 56.8238 -63.2904 177.0578 173.6485 -67.0268 53.1236 61.3728 -179.3025 -59.1521 -68.9165 50.4083 170.5586 -179.7771 59.968 -59.4708 -63.5239 176.2212 56.7824 66.4328 -53.8221 -173.2609 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 137 162 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= 5671 NPrTT= 28756 LenC2= 5368 LenP2D= 18296. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 4.07D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00365 0.00424 0.00430 0.00437 0.00537 0.00547 0.00840 0.01118 0.01789 0.02222 0.04010 0.04129 0.04718 0.05107 0.05469 0.05532 0.05577 0.05645 0.05787 0.05814 0.05832 0.05855 0.06110 0.06991 0.07722 0.11079 0.15184 0.15878 0.15900 0.16000 0.16000 0.16000 0.16000 0.16001 0.16005 0.16020 0.16026 0.16044 0.16677 0.18139 0.19144 0.20181 0.24440 0.24765 0.25163 0.26009 0.27089 0.29309 0.29756 0.29963 0.30531 0.30744 0.30844 0.32264 0.33055 0.33466 0.33705 0.33767 0.33831 0.33872 0.33950 0.33994 0.34010 0.34033 0.34052 0.34102 0.34286 0.34806 0.40387 0.43270 0.49199 0.52425 0.67732 0.98222 1.02055 RFO step: Lambda=-5.60100551D-07. 1 2 0.00103970 0.00000070 0.00000065 0.00000013 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 2.86906 2.63339 2.35508 2.40812 2.43226 2.76879 2.84278 2.69863 2.91516 2.91880 2.08543 2.89953 2.88960 2.08870 2.08719 2.08206 2.08682 2.08676 2.08843 2.08136 2.08867 2.08387 2.08763 2.08778 2.08448 2.08676 2.01784 2.03989 2.05030 2.19299 2.19934 2.05671 2.02671 1.94511 1.94484 1.79996 1.98149 1.88417 1.89766 1.90769 1.82778 1.85652 1.99498 1.92311 1.94599 1.89511 1.94920 1.93854 1.88961 1.88472 1.90490 1.93748 1.90521 1.93592 1.88463 1.89970 1.89983 2.18052 1.89822 2.20424 1.91192 1.93839 1.93396 1.88416 1.88685 1.90716 1.91256 1.93600 1.93630 1.89156 1.89000 1.89626 1.38847 -2.74998 -0.68751 0.06947 -3.05138 -2.84787 0.26426 0.29424 -2.87680 -2.31503 1.73497 -0.29783 0.82599 -1.40720 2.84319 -2.65685 0.50584 0.48532 -2.63517 2.98068 -1.22018 0.91079 -1.08917 0.99315 3.12412 1.01592 3.09825 -1.05397 -0.96610 -3.04158 1.14832 3.10362 1.02813 -1.06515 1.00615 -1.06933 3.12057 3.11338 -1.09009 1.03307 1.07171 -3.13176 -1.00859 -1.13566 0.94406 3.06723 3.09743 1.00962 -1.09969 -1.09862 3.09676 0.98744 1.09682 -0.99099 -3.10031 0.00002 -0.00004 0.00006 0.00029 0.00014 -0.00013 0.00011 0.00006 -0.00001 -0.00002 0.00000 0.00001 0.00003 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00006 0.00023 -0.00017 -0.00006 -0.00006 -0.00017 0.00023 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00004 0.00000 -0.00001 -0.00004 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00001 0.00000 0.00001 0.00010 -0.00001 -0.00010 -0.00003 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00004 -0.00001 -0.00004 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00006 0.00000 -0.00002 -0.00006 -0.00003 0.00010 0.00007 -0.00001 -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 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00011 0.00003 -0.00004 0.00001 -0.00002 -0.00005 0.00006 -0.00002 -0.00005 0.00005 0.00003 -0.00001 0.00000 -0.00003 -0.00001 -0.00002 0.00001 0.00002 0.00001 0.00001 0.00003 0.00001 -0.00002 -0.00002 -0.00002 0.00001 0.00003 0.00003 -0.00002 -0.00002 -0.00004 0.00001 0.00003 -0.00004 0.00005 0.00000 0.00000 0.00001 -0.00002 -0.00004 0.00004 0.00001 0.00000 -0.00001 -0.00002 -0.00003 0.00006 0.00005 0.00006 -0.00008 -0.00014 -0.00007 -0.00016 -0.00027 -0.00037 0.00022 0.00023 0.00023 0.00044 0.00046 0.00045 -0.00012 -0.00018 -0.00034 -0.00040 0.00003 0.00004 0.00004 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00004 -0.00004 -0.00003 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00037 -0.00032 -0.00037 -0.00034 -0.00030 -0.00035 -0.00039 -0.00034 -0.00039 0.00020 0.00018 0.00020 0.00016 0.00014 0.00017 0.00021 0.00019 0.00022 -0.00010 -0.00005 0.00017 0.00054 0.00032 -0.00052 0.00017 0.00022 0.00002 -0.00002 -0.00002 0.00006 0.00011 -0.00001 0.00002 0.00004 0.00002 0.00004 0.00000 0.00002 -0.00001 0.00001 0.00005 -0.00002 0.00001 0.00005 -0.00016 0.00058 -0.00042 -0.00016 -0.00028 -0.00034 0.00061 0.00004 0.00007 0.00009 -0.00019 0.00003 -0.00001 0.00033 0.00008 0.00010 -0.00025 -0.00009 -0.00011 -0.00008 -0.00010 -0.00004 0.00002 0.00007 0.00014 -0.00006 -0.00034 -0.00002 0.00008 0.00013 0.00022 0.00026 -0.00009 -0.00019 -0.00041 0.00012 0.00003 -0.00007 0.00010 0.00023 -0.00017 -0.00006 -0.00002 0.00004 0.00009 0.00013 0.00038 0.00030 0.00026 0.00004 0.00064 -0.00097 -0.00135 -0.00056 -0.00094 -0.00061 -0.00044 -0.00050 -0.00105 -0.00088 -0.00095 0.00021 0.00082 0.00066 0.00126 0.00002 -0.00008 0.00000 -0.00001 -0.00011 -0.00003 -0.00013 -0.00022 -0.00014 -0.00061 -0.00046 -0.00050 -0.00057 -0.00041 -0.00046 -0.00047 -0.00032 -0.00036 0.00206 0.00179 0.00218 0.00189 0.00163 0.00202 0.00232 0.00205 0.00244 -0.00094 -0.00085 -0.00095 -0.00063 -0.00053 -0.00064 -0.00105 -0.00095 -0.00106 -0.00005 -0.00005 0.00015 0.00048 0.00029 -0.00042 0.00023 0.00021 0.00001 -0.00003 -0.00001 0.00005 0.00011 -0.00001 0.00002 0.00003 0.00001 0.00003 0.00000 0.00002 -0.00001 0.00000 0.00004 -0.00002 0.00001 0.00004 -0.00005 0.00061 -0.00046 -0.00015 -0.00030 -0.00039 0.00068 0.00002 0.00002 0.00013 -0.00016 0.00003 -0.00001 0.00030 0.00007 0.00008 -0.00024 -0.00006 -0.00010 -0.00007 -0.00007 -0.00003 0.00000 0.00006 0.00012 -0.00005 -0.00031 0.00002 0.00006 0.00011 0.00018 0.00027 -0.00006 -0.00022 -0.00036 0.00012 0.00003 -0.00005 0.00007 0.00019 -0.00013 -0.00005 -0.00002 0.00003 0.00007 0.00010 0.00044 0.00036 0.00031 -0.00005 0.00050 -0.00104 -0.00151 -0.00084 -0.00131 -0.00039 -0.00020 -0.00027 -0.00061 -0.00042 -0.00049 0.00009 0.00064 0.00031 0.00086 0.00005 -0.00004 0.00004 -0.00003 -0.00012 -0.00004 -0.00013 -0.00022 -0.00014 -0.00065 -0.00050 -0.00053 -0.00056 -0.00041 -0.00044 -0.00048 -0.00033 -0.00036 0.00169 0.00147 0.00181 0.00155 0.00133 0.00167 0.00193 0.00171 0.00205 -0.00075 -0.00067 -0.00075 -0.00046 -0.00039 -0.00047 -0.00083 -0.00076 -0.00083 2.86901 2.63334 2.35522 2.40860 2.43255 2.76837 2.84302 2.69885 2.91517 2.91877 2.08541 2.89959 2.88972 2.08869 2.08721 2.08209 2.08683 2.08678 2.08843 2.08138 2.08866 2.08387 2.08767 2.08777 2.08448 2.08680 2.01779 2.04051 2.04984 2.19284 2.19904 2.05632 2.02738 1.94513 1.94486 1.80009 1.98133 1.88419 1.89765 1.90800 1.82785 1.85660 1.99474 1.92305 1.94589 1.89504 1.94913 1.93851 1.88961 1.88477 1.90501 1.93743 1.90490 1.93593 1.88470 1.89981 1.90000 2.18079 1.89816 2.20401 1.91157 1.93851 1.93399 1.88410 1.88692 1.90734 1.91243 1.93595 1.93629 1.89159 1.89007 1.89635 1.38891 -2.74962 -0.68719 0.06942 -3.05088 -2.84891 0.26275 0.29341 -2.87811 -2.31542 1.73477 -0.29811 0.82538 -1.40762 2.84269 -2.65676 0.50648 0.48563 -2.63431 2.98073 -1.22022 0.91083 -1.08920 0.99303 3.12408 1.01579 3.09803 -1.05411 -0.96674 -3.04208 1.14779 3.10305 1.02772 -1.06560 1.00567 -1.06967 3.12020 3.11507 -1.08862 1.03489 1.07326 -3.13043 -1.00692 -1.13373 0.94577 3.06928 3.09669 1.00895 -1.10044 -1.09908 3.09637 0.98698 1.09599 -0.99175 -3.10114 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000291 0.000052 0.004627 0.001040 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.667669e-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 1 2 3 4 5 5 5 7 7 7 8 8 8 9 9 9 10 10 10 12 12 12 13 13 13 8 11 11 6 6 6 7 11 9 10 14 12 13 15 16 17 18 19 20 21 22 23 24 25 26 27 1.5182 1.3935 1.2463 1.2743 1.2871 1.4652 1.5043 1.4281 1.5426 1.5446 1.1036 1.5344 1.5291 1.1053 1.1045 1.1018 1.1043 1.1043 1.1051 1.1014 1.1053 1.1027 1.1047 1.1048 1.1031 1.1043 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 8 6 6 7 3 3 4 5 5 5 9 9 10 1 1 1 12 12 13 7 7 7 16 16 17 7 7 7 19 19 20 1 1 2 8 8 8 22 22 23 8 8 8 25 25 26 1 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 11 7 11 11 4 5 5 9 10 14 10 14 14 12 13 15 13 15 15 16 17 18 17 18 18 19 20 21 20 21 21 2 5 5 22 23 24 23 24 24 25 26 27 26 27 27 115.6138 116.8773 117.4734 125.6493 126.0128 117.841 116.1217 111.4465 111.4308 103.13 113.5312 107.9548 108.7281 109.3029 104.7238 106.3706 114.3041 110.1863 111.4971 108.5819 111.6807 111.07 108.2668 107.9863 109.1425 111.0095 109.1605 110.92 107.9816 108.8448 108.8521 124.9347 108.76 126.2934 109.5452 111.0617 110.8078 107.9543 108.1086 109.2719 109.5818 110.9249 110.9421 108.3782 108.2888 108.6475 -DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 11 11 11 8 8 7 7 11 11 6 6 6 11 11 11 6 6 7 7 5 5 5 10 10 10 14 14 14 5 5 5 9 9 9 14 14 14 1 1 1 13 13 13 15 15 15 1 1 1 12 12 12 15 15 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 6 6 6 6 7 7 7 7 7 7 11 11 11 11 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 12 13 15 2 5 3 4 3 4 9 10 14 9 10 14 1 2 1 2 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 79.5535 -157.5621 -39.3912 3.9803 -174.8312 -163.1712 15.1411 16.859 -164.8287 -132.6415 99.4065 -17.0645 47.3256 -80.6265 162.9025 -152.2264 28.9825 27.8067 -150.9844 170.7806 -69.9111 52.1844 -62.4049 56.9034 178.9989 58.2082 177.5164 -60.3881 -55.3532 -174.2697 65.7939 177.8241 58.9076 -61.0288 57.6482 -61.2683 178.7952 178.3833 -62.4575 59.1907 61.4044 -179.4364 -57.7881 -65.0683 54.0909 175.7392 177.4699 57.8472 -63.0076 -62.9461 177.4312 56.5764 62.843 -56.7797 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 176.08589999999992 AuxInfo=1/0/N:9,10,12,13,7,8,11,5,6,2,3,4,1/E:(1,2)(3,4)(11,12)/CRV:7.3,10.1,11.1,12.1/rA:27OO1O1O1NNCCCCC3CCHHHHHHHHHHHHHH/rB:;;;;s3s4s5;s5;s1;s7;s7;s1s2s5;s8;s8;s7;s8;s9;s9;s9;s10;s10;s10;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.278901 0.000000 3.942397 2.648883 0.000000 4.499096 4.062809 2.178112 0.000000 2.291890 2.359043 2.237950 2.219638 0.000000 3.579487 2.898444 1.206787 1.216210 1.414072 0.000000 2.747891 3.696217 3.608710 2.671734 1.526123 2.526647 0.000000 1.495649 2.739244 4.985572 5.885969 3.685470 4.866340 4.217235 0.000000 2.899831 4.003862 4.632036 3.826659 2.485906 3.635593 1.525662 4.103037 0.000000 2.857988 4.404238 4.377840 3.638942 2.487963 3.451196 1.525310 4.222657 2.542654 0.000000 1.366903 1.205176 2.691669 3.532544 1.440471 2.469044 2.592564 2.433866 3.014144 3.214696 0.000000 2.438789 3.117750 5.627510 6.436156 4.285399 5.468720 4.745338 1.515442 4.170785 5.096842 3.060777 0.000000 2.331084 4.144611 6.084707 6.749167 4.585334 5.841452 4.739344 1.516904 4.631146 4.278228 3.600723 2.552003 0.000000 3.841323 4.454280 3.741828 2.149268 2.142336 2.540908 1.127770 5.318031 2.174634 2.179576 3.473287 5.793437 5.859495 0.000000 2.105954 2.497009 4.742986 6.021522 3.945438 4.892433 4.788414 1.113172 4.910564 4.801415 2.579623 2.192420 2.202106 5.830092 0.000000 3.799011 5.094740 5.580611 4.472555 3.448914 4.502207 2.169966 4.937121 1.097005 2.833117 4.073499 4.972268 5.220383 2.499877 5.828124 0.000000 2.279873 3.746290 4.966987 4.590175 2.803988 4.143385 2.189911 3.229457 1.100371 2.793602 2.792522 3.217971 3.689591 3.110361 4.159854 1.767408 0.000000 3.436489 3.950462 4.565008 3.784711 2.713560 3.630989 2.187507 4.529237 1.097040 3.501986 3.210400 4.317326 5.309242 2.539493 5.254935 1.767332 1.773079 0.000000 3.438610 4.683693 4.152960 3.449163 2.752830 3.333420 2.186264 4.781359 3.501834 1.096489 3.586326 5.830093 4.839889 2.516100 5.155145 3.826815 3.816319 4.350763 0.000000 3.718305 5.411742 5.384249 4.351690 3.454084 4.375197 2.173220 4.983615 2.797633 1.096206 4.209871 5.747238 4.821955 2.542557 5.683754 2.645832 3.115168 3.821754 1.768502 0.000000 2.190326 4.123769 4.655051 4.388314 2.758877 3.921899 2.188198 3.357132 2.831984 1.101932 2.959981 4.367339 3.218400 3.113344 3.979842 3.237803 2.636332 3.824075 1.768939 1.769831 0.000000 3.409656 3.985576 6.576438 7.507294 5.354471 6.506996 5.820025 2.171588 5.208565 6.073172 4.074550 1.097170 2.844159 6.880000 2.608567 5.942900 4.210319 5.348907 6.790727 6.684115 5.258383 0.000000 2.756071 2.575299 5.144245 6.091501 4.093962 5.098248 4.790486 2.171138 4.251381 5.420299 2.856772 1.101555 3.502217 5.737507 2.491321 5.165614 3.485929 4.141658 6.097551 6.159782 4.852565 1.768174 0.000000 2.657407 3.714679 6.008865 6.454479 4.351752 5.637229 4.475712 2.180728 3.600994 4.871462 3.395045 1.096706 2.838940 5.493589 3.111108 4.245869 2.581412 3.763708 5.753708 5.349404 4.219604 1.768467 1.770566 0.000000 3.327389 4.866194 6.981002 7.787682 5.607792 6.833493 5.818963 2.168888 5.618296 5.365069 4.511580 2.856186 1.097102 6.942712 2.598810 6.181169 4.617677 6.235290 5.906262 5.866103 4.294245 2.711770 3.855373 3.243806 0.000000 2.567617 4.387232 5.948169 6.610724 4.582782 5.732564 4.737275 2.173508 4.951032 3.995896 3.758863 3.500615 1.098632 5.806771 2.525706 5.516670 4.163073 5.736792 4.344980 4.567447 2.909491 3.858661 4.330171 3.828119 1.774407 0.000000 2.568997 4.659478 6.480999 6.806855 4.683317 6.040070 4.493038 2.178319 4.163663 3.990214 3.926705 2.816435 1.098436 5.591548 3.118333 4.561415 3.183647 4.927500 4.725865 4.313567 2.974091 3.190107 3.825629 2.661374 1.772299 1.764088 0.000000 1.2171096 0.5602813 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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 -18.81775 -18.80044 -18.80032 -18.77186 -14.25332 -14.08268 -10.07025 -9.98128 -9.96430 -9.90341 -9.90059 -9.89610 -9.89011 -1.19659 -1.05221 -1.02335 -0.96751 -0.90042 -0.74872 -0.73744 -0.66154 -0.64694 -0.63590 -0.58252 -0.55880 -0.52342 -0.51189 -0.50202 -0.47286 -0.44454 -0.44367 -0.42742 -0.41533 -0.40611 -0.39625 -0.38191 -0.36981 -0.36262 -0.36125 -0.35055 -0.33754 -0.33210 -0.32594 -0.32132 -0.29672 -0.28508 -0.27959 -0.27288 -0.25543 -0.25228 -0.23699 -0.09832 -0.02887 0.02760 0.06555 0.06831 0.07949 0.08942 0.09793 0.10845 0.10987 0.11571 0.12336 0.13180 0.14156 0.15440 0.15951 0.16573 0.17193 0.18002 0.18898 0.19051 0.19216 0.20028 0.20308 0.21652 0.22901 0.24283 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-0.00094 0.00014 -0.00001 0.00002 0.00012 0.00001 0.00014 0.00059 0.00022 -0.00007 0.00403 0.00003 -0.00020 0.00031 -0.00100 -0.00463 -0.00105 -0.00034 0.00046 0.00025 0.00132 -0.00276 0.01442 0.00172 -0.00955 -0.02735 0.00996 0.02278 -0.00584 -0.00030 0.01935 0.01025 0.00857 0.00449 0.03240 -0.05066 0.05723 -0.02189 0.04163 0.08815 -0.06069 -0.05522 0.08485 -0.07704 0.06134 0.05105 0.00235 0.01452 0.05126 -0.00456 -0.01556 0.01151 0.02371 -0.08926 -0.14678 0.28851 -0.58041 0.07458 -0.30844 -0.20837 -0.04999 0.44632 0.19345 -0.34977 0.76628 0.27765 0.03889 1.11931 0.39983 -0.79673 0.45844 -0.95530 -0.40492 -1.00757 0.32929 -0.40301 -0.04501 -0.31943 0.15400 -0.37624 -0.09284 0.40890 0.14895 -0.20071 0.06828 0.41928 0.22653 0.36099 0.12504 0.18471 -0.11956 -0.20177 -0.11123 -0.06617 0.19523 0.07652 -0.11885 -0.05611 0.22060 0.21838 0.83715 -0.34125 -0.18864 -0.00756 0.09078 -0.01409 -0.11459 0.07943 0.11328 0.02503 -0.01919 -0.43798 -0.32108 0.11191 0.05124 0.27007 0.31185 -0.69244 -0.54854 0.07573 -0.53774 -1.02113 0.92447 0.20659 -0.14897 -0.19068 1.29904 1.30131 -0.84209 0.00219 -0.08824 0.68792 0.20165 0.64936 -0.35354 0.32834 0.05471 -0.00742 0.23772 0.02429 0.11394 -0.18939 0.00909 -0.04192 0.05496 0.04073 -0.03513 -0.07777 0.00943 -0.07837 0.11051 -0.07442 0.01210 -0.00097 -0.00698 -0.00219 -0.00903 -0.00281 0.00033 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 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 1.13235 0.85929 0.94591 0.90286 0.97954 1.19447 1.26659 0.16252 0.38211 0.47589 1.13246 0.85918 0.97603 0.83219 1.30288 1.07031 1.03732 0.41044 0.19944 0.36086 1.13260 0.85887 0.98791 0.88935 1.36774 0.93031 1.05613 0.39583 0.17787 0.33130 1.13258 0.85893 0.98255 0.89277 1.05175 1.18290 1.12549 0.25112 0.32773 0.37517 1.15931 0.83084 0.82769 0.75697 0.88073 0.95913 1.19049 0.06693 0.11551 0.42379 1.15951 0.83071 0.91560 0.43603 0.97382 0.99065 1.01735 0.18427 0.10202 0.26190 1.17442 0.81412 0.73968 0.55254 0.96931 0.70003 0.89757 0.10426 0.03521 0.02787 1.17452 0.81407 0.75583 0.52368 0.68294 0.91345 0.93040 0.00618 0.08733 0.06620 1.17420 0.81431 0.72510 0.69726 0.92761 0.93024 0.87487 0.20741 0.22819 0.13898 1.17420 0.81431 0.72547 0.69083 0.93367 0.91305 0.88493 0.22206 0.18714 0.15746 1.17440 0.81431 0.80016 0.09756 0.83921 0.86929 0.80328 0.04756 0.06652 0.13790 1.17419 0.81433 0.72650 0.68150 0.93608 0.93913 0.86384 0.23026 0.22424 0.11241 1.17420 0.81429 0.72722 0.68884 0.91096 0.89778 0.92417 0.18828 0.16914 0.20931 0.49854 0.24383 0.51009 0.24595 0.51194 0.26078 0.51005 0.24414 0.51225 0.25326 0.51324 0.25760 0.51249 0.26920 0.50687 0.22065 0.51008 0.26285 0.50822 0.22702 0.51101 0.26873 0.51067 0.26957 0.51090 0.25223 0.51048 0.26480 -4.9074 3.6988 0.8937 6.2099 -79.9603 -82.6621 -75.4389 5.9470 2.1979 -0.4628 -0.6065 -3.3084 3.9149 5.9470 2.1979 -0.4628 -48.8288 3.7511 -3.3242 3.0262 -9.0929 6.7097 7.7195 -7.4564 2.9931 -3.1259 -2092.7459 -882.9095 -408.1829 -4.1243 107.5651 -13.7406 3.4298 84.0641 -3.6428 -490.0676 -402.5608 -213.9639 -12.2167 36.7590 -7.4333 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 0 176.08589999999992 AuxInfo=1/0/N:9,10,12,13,7,8,11,5,6,2,3,4,1/E:(1,2)(3,4)(11,12)/CRV:7.3,10.1,11.1,12.1/rA:27OO1O1O1NNCCCCC3CCHHHHHHHHHHHHHH/rB:;;;;s3s4s5;s5;s1;s7;s7;s1s2s5;s8;s8;s7;s8;s9;s9;s9;s10;s10;s10;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.341810 0.000000 3.972450 2.723646 0.000000 4.619059 4.117241 2.282375 0.000000 2.293749 2.387340 2.348318 2.337508 0.000000 3.602748 2.913673 1.274321 1.287094 1.465179 0.000000 2.821498 3.729295 3.670760 2.738060 1.504336 2.530349 0.000000 1.518239 2.786481 5.022139 6.008323 3.699433 4.899523 4.299189 0.000000 3.034651 4.093379 4.796118 3.918727 2.517888 3.710648 1.542636 4.224080 0.000000 3.070711 4.584698 4.405034 3.665976 2.519255 3.442109 1.544563 4.491569 2.582242 0.000000 1.393530 1.246252 2.745182 3.606501 1.428056 2.473187 2.608926 2.465001 3.092466 3.359472 0.000000 2.489868 3.259361 5.802537 6.578578 4.325037 5.567601 4.784354 1.534367 4.224916 5.286154 3.149898 0.000000 2.413158 4.194714 6.090857 6.964883 4.678037 5.920645 4.982427 1.529113 4.942860 4.706864 3.673978 2.573672 0.000000 3.863206 4.373368 3.718518 2.116612 2.057938 2.453860 1.103561 5.343355 2.155727 2.167508 3.402927 5.773049 6.075795 0.000000 2.114868 2.448426 4.722897 6.102372 3.935575 4.884770 4.849232 1.105293 4.983847 5.101552 2.561145 2.178621 2.190561 5.815202 0.000000 3.987593 5.193307 5.687203 4.472229 3.453491 4.515412 2.164607 5.145492 1.104496 2.834492 4.163022 5.102266 5.669421 2.456494 5.981286 0.000000 2.472407 3.953700 5.188089 4.728025 2.876190 4.267602 2.202147 3.417113 1.101777 2.838361 2.959720 3.339366 4.025442 3.088929 4.314708 1.787927 0.000000 3.501354 3.953116 4.750452 3.878998 2.729756 3.713766 2.196376 4.554648 1.104299 3.538367 3.222149 4.295686 5.521705 2.508491 5.201277 1.786797 1.797593 0.000000 3.597597 4.818475 4.081044 3.425254 2.753709 3.258125 2.197287 5.016292 3.537220 1.104264 3.684660 6.001880 5.208868 2.503597 5.441659 3.824732 3.862498 4.375077 0.000000 3.988925 5.591432 5.379327 4.289306 3.463571 4.320602 2.174290 5.337048 2.816323 1.105149 4.361233 5.990108 5.416143 2.499612 6.054740 2.619519 3.155394 3.829786 1.787244 0.000000 2.477097 4.420799 4.757618 4.478475 2.832938 3.979836 2.194001 3.718264 2.858455 1.101406 3.194553 4.622588 3.701878 3.091074 4.407467 3.233197 2.673079 3.860737 1.793935 1.794737 0.000000 3.451195 4.055790 6.690622 7.627349 5.378585 6.571461 5.878909 2.170404 5.301177 6.302902 4.127325 1.105278 2.838326 6.875845 2.544375 6.135706 4.375819 5.351268 6.993785 6.995757 5.559654 0.000000 2.768699 2.737474 5.362272 6.162778 4.079191 5.170815 4.711281 2.187790 4.143345 5.505979 2.916783 1.102735 3.524600 5.577534 2.495714 5.102086 3.468314 3.942880 6.185987 6.251755 5.031739 1.785804 0.000000 2.739032 3.956220 6.290931 6.703869 4.475885 5.840009 4.580697 2.186089 3.743337 5.036515 3.566959 1.104725 2.829875 5.570114 3.099534 4.456538 2.744274 3.898029 5.900430 5.564147 4.382460 1.789160 1.800165 0.000000 3.393526 4.856254 6.939905 7.969221 5.672699 6.876538 6.048599 2.165913 5.915987 5.810434 4.548607 2.849625 1.104807 7.141708 2.544467 6.640465 4.947057 6.416556 6.300224 6.498695 4.796853 2.668325 3.848699 3.212413 0.000000 2.634128 4.389580 5.868845 6.823273 4.672532 5.780090 5.019142 2.181676 5.293028 4.497841 3.803572 3.524418 1.103058 6.070045 2.525513 6.000536 4.510224 5.969498 4.789439 5.257814 3.480628 3.849200 4.354155 3.828820 1.790474 0.000000 2.679501 4.781181 6.578223 7.108530 4.840537 6.200689 4.808277 2.182806 4.567053 4.428488 4.058880 2.821342 1.104265 5.907094 3.108724 5.122162 3.573676 5.254908 5.091312 4.943892 3.390164 3.179962 3.831639 2.628301 1.790443 1.793064 0.000000 1.1549163 0.5323350 0.4406066 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= 155 155 155 155 155 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 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= 5671 NPrTT= 28756 LenC2= 5343 LenP2D= 18081. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 3.84D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 155 155 155 155 155 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -684.041793648267 -683.700653423094 0.341140225172 -684.326534047883 -0.625880624788 -684.243750018670 0.082784029212 -684.514663000792 -0.270912982121 -684.556668650153 -0.042005649361 -684.579893180600 -0.023224530447 -684.588534761913 -0.008641581313 -684.589178115182 -0.000643353269 -684.589193075240 -0.000014960058 -684.589195501148 -0.000002425908 -684.589107481205 0.000088019944 -684.589107531192 -0.000000049987 -684.589107645788 -0.000000114596 -684.589107778656 -0.000000132868 -684.589107831942 -0.000000053286 -684.589107834767 -0.000000002824 -684.589107834897 -0.000000000130 -684.589107834947 -0.000000000050 -684.589107834927 0.000000000019 -684.589107835 20 6.824751255664e+02 -3.410562983255e+03 1.139292952472e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000793. IVT= 95392 IEndB= 95392 NGot= 939524096 MDV= 860533064 LenX= 860533064 LenY= 860507659 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.93072690e+00 1.45520814e+00 3.51602154e-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 8 8 8 8 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.001558865 0.009388928 -0.005453784 -0.002024416 -0.063819001 0.010950469 0.001518511 -0.096519715 -0.035516719 0.085050223 0.052423273 0.008194805 -0.033363142 0.026936157 0.011239556 -0.050155587 0.026497383 0.017000533 0.008673868 -0.005798253 -0.000799413 0.000954422 0.002369587 -0.004786598 -0.005315639 0.002426717 0.009486260 -0.006717535 0.005410429 -0.009899381 0.020716783 0.044166478 -0.007997036 -0.000236893 -0.009621891 0.010401373 -0.008963836 0.001862586 -0.006007726 -0.014304248 -0.008967217 -0.001582324 -0.002674148 0.003419302 0.003694521 0.002167694 0.005335334 -0.000569438 -0.000173138 0.000664278 -0.001313080 0.004103776 -0.002631547 0.002980414 0.004825532 -0.000943378 -0.003806123 0.002468625 0.006082111 0.002496951 0.002007373 0.000135453 0.002190897 -0.005254960 -0.001607859 -0.001345514 0.000693415 -0.001505042 -0.000665935 -0.000261839 0.006483161 -0.000248767 -0.004656077 -0.002610676 0.000312596 0.001426295 -0.001461729 -0.003508492 0.001053803 0.001885129 0.004551954 0.096519715 0.020563244 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -684.612879074186 -684.612911281198 -0.000032207012 -684.612909993770 0.000001287427 -684.612950308175 -0.000040314404 -684.612949873266 0.000000434908 -684.612950392625 -0.000000519359 -684.612950472202 -0.000000079577 -684.612950521060 -0.000000048858 -684.612950527162 -0.000000006102 -684.612950527568 -0.000000000405 -684.612950527582 -0.000000000015 -684.612950527603 -0.000000000021 -684.612950528 12 6.815611374339e+02 -3.370988025375e+03 1.120188724076e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000793. IVT= 95392 IEndB= 95392 NGot= 939524096 MDV= 860533064 LenX= 860533064 LenY= 860507659 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 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 -18.821222 -18.810552 -18.810017 -18.774669 -14.243693 -14.094336 -10.073874 -9.980192 -9.966554 -9.906522 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0.848543 0.891402 0.912034 0.920686 0.940537 0.952264 0.995960 1.013424 1.019040 1.045229 1.057018 1.083100 1.090632 1.101521 1.106621 1.113059 1.124897 1.154985 1.201862 1.215822 1.239506 1.247945 1.258960 1.357563 1.461506 1.586816 1.663002 1.742714 1.776853 22.339522 22.463119 22.494454 22.605543 22.615589 22.617306 22.627943 31.199213 31.460865 41.446888 41.500687 41.533565 41.559891 29.115572 29.115994 29.116472 29.116665 22.049863 22.045597 15.958827 15.960967 15.960014 15.956089 15.956205 15.956333 15.956485 2.478798 2.445506 2.799181 2.801030 2.153979 1.555716 1.569725 2.058194 1.372704 1.380941 1.706176 1.782739 2.049882 1.965935 1.676609 1.725269 2.380358 1.586152 1.324291 1.139402 1.942217 1.376286 1.311678 1.289988 1.256318 1.113995 1.062747 1.524265 1.246443 1.227317 1.217129 1.699598 2.321190 2.447977 2.317484 2.347996 2.252477 2.607792 2.819501 2.637358 3.308705 2.547931 1.267347 1.533368 1.578590 1.250266 1.120515 1.182540 1.601918 1.740787 1.211663 1.286301 1.742172 1.610024 1.495276 1.091123 1.003872 1.571143 1.226956 1.272121 1.280401 1.641511 2.199763 1.409429 2.057290 1.664077 1.429557 1.600192 1.673551 1.710658 2.314830 1.466281 1.428837 1.285047 1.391717 2.195113 1.684424 2.463036 1.970163 1.853780 2.053560 2.209024 2.399730 2.468683 2.199417 1.983720 2.312715 2.813513 2.149384 2.283121 2.154161 2.172754 2.591299 2.365083 2.554103 2.521768 2.457057 2.541337 2.372867 2.446350 2.658856 2.738633 2.892351 2.868737 2.827720 2.890931 2.800688 3.043121 3.031477 2.918376 2.795899 2.807881 2.628521 2.658245 2.681252 2.787424 2.726750 2.748154 2.810831 2.815565 2.863572 2.755792 2.875854 2.711681 2.783730 2.909843 3.681473 3.651877 4.936791 5.121156 5.306208 5.340712 57.395996 57.413690 57.415255 57.377722 57.396818 57.392570 57.374738 80.075388 80.070568 105.850614 105.848788 105.841683 105.837561 6.815611374339D+02 PT1655.200S 2017-12-17T21:42:31.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O O O O N N C C C C C C C H H H H H H H H H H H H H H -0.301526 -0.181107 -0.127916 -0.180994 -0.211393 0.128133 -0.015024 0.045400 -0.718158 -0.703119 0.349820 -0.702488 -0.704199 0.257634 0.243963 0.227276 0.245814 0.234489 0.229158 0.218308 0.272482 0.227078 0.264764 0.220257 0.219760 0.236864 0.224725 0.00000 -14.09434 -10.07387 -9.98019 -9.96655 -9.90652 -9.90462 -9.90356 -9.89854 -1.13664 -1.03163 -0.97590 -0.95062 -0.89392 -0.74068 -0.73549 -0.66131 -0.64312 -0.63668 -0.59135 -0.55592 -0.51181 -0.50260 -0.48826 -0.47251 -0.44485 -0.43435 -0.42433 -0.41348 -0.40634 -0.39251 -0.37828 -0.37021 -0.36363 -0.36046 -0.35419 -0.33922 -0.33187 -0.32813 -0.32164 -0.30317 -0.28334 -0.27634 -0.27077 -0.25673 -0.25213 -0.23752 -0.12356 -0.04858 -0.00054 0.04826 0.06438 0.07860 0.08885 0.09697 0.10268 0.10706 0.10985 0.11966 0.12989 0.13429 0.14348 0.15399 0.15732 0.16371 0.16578 0.17269 0.18065 0.18094 0.18366 0.19536 0.20406 0.20836 0.23114 0.24231 0.25171 0.25895 0.26768 0.28206 0.29332 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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 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 -18.82122 -18.81055 -18.81002 -18.77467 -14.24369 -14.09434 -10.07387 -9.98019 -9.96655 -9.90652 -9.90462 -9.90356 -9.89854 -1.13664 -1.03163 -0.97590 -0.95062 -0.89392 -0.74068 -0.73549 -0.66131 -0.64312 -0.63668 -0.59135 -0.55592 -0.51181 -0.50260 -0.48826 -0.47251 -0.44485 -0.43435 -0.42433 -0.41348 -0.40634 -0.39251 -0.37828 -0.37021 -0.36363 -0.36046 -0.35419 -0.33922 -0.33187 -0.32813 -0.32164 -0.30317 -0.28334 -0.27634 -0.27077 -0.25673 -0.25213 -0.23752 -0.12356 -0.04858 -0.00054 0.04826 0.06438 0.07860 0.08885 0.09697 0.10268 0.10706 0.10985 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0.49484 0.18555 -0.36974 1.40004 -0.80431 -0.76100 -0.82205 0.08948 -0.15589 0.85652 -0.58970 -0.03710 -0.06663 -0.28817 0.30127 -0.10029 0.01778 -0.23701 -0.12274 0.01378 -0.00857 0.08892 0.03502 -0.03432 -0.07434 0.01641 0.05252 -0.12906 -0.03676 0.01287 0.00143 -0.00535 -0.00058 -0.00697 -0.00258 -0.00072 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 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 1.13241 0.85926 0.94878 0.91566 0.97027 1.18342 1.25818 0.17286 0.38648 0.47318 1.13255 0.85911 0.97982 0.85217 1.29807 1.03941 1.03628 0.42540 0.21422 0.37181 1.13278 0.85875 0.99828 0.91712 1.36165 0.90953 1.01452 0.41667 0.21277 0.32477 1.13276 0.85880 0.99302 0.92087 0.97967 1.17079 1.14054 0.25168 0.35771 0.39393 1.15936 0.83083 0.83006 0.75844 0.87324 0.96391 1.17202 0.07777 0.10344 0.40247 1.15973 0.83063 0.91287 0.52773 0.93948 0.96461 0.98300 0.16332 0.12107 0.25686 1.17440 0.81413 0.73907 0.55371 0.97955 0.70703 0.88863 0.11122 0.03174 0.03742 1.17454 0.81407 0.75364 0.53494 0.68871 0.90914 0.91622 0.00409 0.10852 0.05634 1.17423 0.81433 0.72494 0.70144 0.92605 0.92555 0.86502 0.20593 0.21623 0.13742 1.17424 0.81434 0.72649 0.68932 0.93370 0.89656 0.88262 0.22318 0.16927 0.15608 1.17449 0.81434 0.80228 0.12631 0.82393 0.85751 0.79161 0.05497 0.06306 0.14987 1.17423 0.81435 0.72680 0.68497 0.92981 0.93261 0.85802 0.22210 0.21710 0.11504 1.17422 0.81432 0.72647 0.69273 0.89737 0.90609 0.91674 0.17118 0.18121 0.20253 0.50839 0.23241 0.51266 0.24216 0.50886 0.26696 0.50933 0.25184 0.50900 0.25966 0.50969 0.26347 0.50883 0.27579 0.50781 0.24057 0.50704 0.27166 0.50820 0.23638 0.50833 0.27722 0.50715 0.27734 0.50865 0.25373 0.50854 0.27124 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 O O O O N N C C C C C C C H H H H H H H H H H H H H H -0.300510 -0.208845 -0.146833 -0.199755 -0.171544 0.140684 -0.036908 0.039798 -0.691136 -0.665810 0.341641 -0.675018 -0.682865 0.259203 0.245174 0.224185 0.238838 0.231337 0.226840 0.215380 0.251616 0.221305 0.255419 0.214455 0.215517 0.237615 0.220216 0.00000 -1.91466393e+00 1.53198037e+00 4.92254923e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.8666 3.8939 1.2512 6.3570 -79.2196 -82.0116 -76.4331 6.8215 2.6344 -0.7498 0.0018 -2.7902 2.7883 6.8215 2.6344 -0.7498 -51.4767 4.5092 4.0365 5.6299 -10.0824 10.1257 7.0859 -5.7437 6.2534 -4.1409 -2170.5065 -902.5937 -454.5292 -24.0716 126.3273 -41.4302 -14.7082 104.2664 -25.1009 -501.0271 -429.4875 -227.6244 -18.9029 42.4943 -12.9013 0 -684.6129505 6.347E-9 7.782E-5 0.0013699,-2.0744211,2.0730512,5.0716018,1.9586206,-0.557441 C01 [X(C7H14N2O4)] -1.9146639 1.5319804 0.4922549 @ 0.000072249 -0.000022546 -0.000003538 0.000085068 -0.000062806 0.000011161 -0.000064957 -0.000252817 -0.000130779 0.000179971 0.000006649 -0.000057843 0.000221493 -0.000104583 -0.000102560 -0.000215960 0.000297035 0.000274202 -0.000044520 0.000124900 0.000058741 0.000045977 -0.000006291 0.000019870 0.000004399 -0.000016735 -0.000001339 -0.000020696 -0.000012951 0.000003452 -0.000183210 0.000032747 -0.000083217 -0.000009338 -0.000000464 0.000013039 -0.000043227 0.000019799 -0.000012203 -0.000003189 0.000012878 0.000003796 -0.000017596 0.000002731 -0.000007651 -0.000006087 -0.000004923 0.000004182 -0.000013015 0.000002076 0.000002057 0.000001243 -0.000003809 0.000000586 0.000007149 0.000007272 0.000008906 0.000006922 -0.000004581 0.000026357 -0.000005358 0.000000327 -0.000001536 0.000009316 -0.000014847 -0.000022343 -0.000007848 -0.000004037 -0.000001567 -0.000014119 0.000000560 -0.000004958 0.000009659 -0.000001437 -0.000004804 0.000004338 0.000002491 0.000001397 0.000001336 0.000003361 0.000006591 176.08589999999992 AuxInfo=1/0/N:9,10,12,13,7,8,11,5,6,2,3,4,1/E:(1,2)(3,4)(11,12)/CRV:7.3,10.1,11.1,12.1/rA:27OO1O1O1NNCCCCC3CCHHHHHHHHHHHHHH/rB:;;;;s3s4s5;s5;s1;s7;s7;s1s2s5;s8;s8;s7;s8;s9;s9;s9;s10;s10;s10;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000235136 EM64L-G09RevD.01 17-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C7H14N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 176.08589999999992 0 1 AuxInfo=1/0/N:9,10,12,13,7,8,11,5,6,2,3,4,1/E:(1,2)(3,4)(11,12)/CRV:7.3,10.1,11.1,12.1/rA:27OO1O1O1NNCCCCC3CCHHHHHHHHHHHHHH/rB:;;;;s3s4s5;s5;s1;s7;s7;s1s2s5;s8;s8;s7;s8;s9;s9;s9;s10;s10;s10;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11842.inp" -scrdir="/scratch/" chk=000235136-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 000235136 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 16 16 16 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 0 0 2 2 0 0 0 0 0 0 0 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| 0.000318 0.000089 0.063736 0.019238 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.585591e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 884.6252590811 158 368 158 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 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 0 176.08589999999992 AuxInfo=1/0/N:9,10,12,13,7,8,11,5,6,2,3,4,1/E:(1,2)(3,4)(11,12)/CRV:7.3,10.1,11.1,12.1/rA:27OO1O1O1NNCCCCC3CCHHHHHHHHHHHHHH/rB:;;;;s3s4s5;s5;s1;s7;s7;s1s2s5;s8;s8;s7;s8;s9;s9;s9;s10;s10;s10;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.341809 0.000000 3.972449 2.723646 0.000000 4.619059 4.117241 2.282375 0.000000 2.293748 2.387339 2.348318 2.337509 0.000000 3.602748 2.913673 1.274321 1.287094 1.465179 0.000000 2.821498 3.729295 3.670759 2.738060 1.504336 2.530348 0.000000 1.518239 2.786480 5.022138 6.008322 3.699432 4.899522 4.299189 0.000000 3.034652 4.093378 4.796117 3.918727 2.517888 3.710647 1.542636 4.224080 0.000000 3.070712 4.584698 4.405034 3.665976 2.519255 3.442109 1.544563 4.491568 2.582242 0.000000 1.393529 1.246252 2.745182 3.606502 1.428056 2.473187 2.608927 2.465000 3.092467 3.359473 0.000000 2.489869 3.259360 5.802537 6.578578 4.325037 5.567600 4.784354 1.534368 4.224917 5.286154 3.149897 0.000000 2.413158 4.194714 6.090856 6.964884 4.678037 5.920645 4.982428 1.529113 4.942860 4.706865 3.673978 2.573672 0.000000 3.863206 4.373368 3.718518 2.116613 2.057938 2.453859 1.103561 5.343355 2.155726 2.167508 3.402927 5.773050 6.075796 0.000000 2.114867 2.448425 4.722896 6.102372 3.935575 4.884769 4.849231 1.105292 4.983847 5.101552 2.561144 2.178622 2.190561 5.815201 0.000000 3.987594 5.193307 5.687203 4.472230 3.453491 4.515412 2.164607 5.145492 1.104496 2.834491 4.163023 5.102266 5.669422 2.456494 5.981286 0.000000 2.472408 3.953700 5.188088 4.728025 2.876190 4.267601 2.202147 3.417113 1.101777 2.838361 2.959720 3.339367 4.025443 3.088928 4.314708 1.787927 0.000000 3.501354 3.953115 4.750452 3.878998 2.729755 3.713765 2.196376 4.554648 1.104299 3.538367 3.222149 4.295686 5.521705 2.508490 5.201276 1.786797 1.797593 0.000000 3.597597 4.818475 4.081044 3.425255 2.753710 3.258124 2.197286 5.016291 3.537219 1.104264 3.684660 6.001880 5.208869 2.503597 5.441658 3.824731 3.862498 4.375076 0.000000 3.988925 5.591431 5.379326 4.289306 3.463570 4.320601 2.174290 5.337047 2.816322 1.105148 4.361233 5.990108 5.416143 2.499612 6.054739 2.619519 3.155394 3.829786 1.787243 0.000000 2.477098 4.420798 4.757618 4.478476 2.832938 3.979835 2.194001 3.718264 2.858455 1.101406 3.194553 4.622589 3.701878 3.091075 4.407467 3.233197 2.673079 3.860737 1.793934 1.794736 0.000000 3.451196 4.055790 6.690622 7.627349 5.378585 6.571461 5.878909 2.170405 5.301178 6.302902 4.127325 1.105278 2.838326 6.875845 2.544376 6.135706 4.375820 5.351267 6.993785 6.995757 5.559654 0.000000 2.768698 2.737474 5.362272 6.162778 4.079190 5.170814 4.711280 2.187790 4.143345 5.505979 2.916783 1.102735 3.524600 5.577533 2.495714 5.102086 3.468314 3.942879 6.185986 6.251754 5.031739 1.785804 0.000000 2.739032 3.956219 6.290930 6.703869 4.475885 5.840008 4.580697 2.186089 3.743338 5.036514 3.566959 1.104725 2.829875 5.570113 3.099534 4.456538 2.744274 3.898028 5.900430 5.564146 4.382460 1.789160 1.800165 0.000000 3.393526 4.856254 6.939904 7.969221 5.672699 6.876538 6.048600 2.165913 5.915987 5.810435 4.548607 2.849625 1.104807 7.141708 2.544467 6.640466 4.947058 6.416556 6.300224 6.498695 4.796853 2.668325 3.848699 3.212412 0.000000 2.634128 4.389579 5.868845 6.823273 4.672531 5.780089 5.019142 2.181676 5.293028 4.497842 3.803571 3.524418 1.103058 6.070045 2.525512 6.000536 4.510225 5.969497 4.789439 5.257814 3.480628 3.849200 4.354155 3.828820 1.790475 0.000000 2.679501 4.781181 6.578223 7.108531 4.840537 6.200688 4.808277 2.182806 4.567052 4.428488 4.058879 2.821343 1.104265 5.907094 3.108724 5.122161 3.573677 5.254907 5.091312 4.943891 3.390164 3.179962 3.831639 2.628300 1.790444 1.793064 0.000000 C7H14N2O4 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 0 176.08589999999992 AuxInfo=1/0/N:9,10,12,13,7,8,11,5,6,2,3,4,1/E:(1,2)(3,4)(11,12)/CRV:7.3,10.1,11.1,12.1/rA:27OO1O1O1NNCCCCC3CCHHHHHHHHHHHHHH/rB:;;;;s3s4s5;s5;s1;s7;s7;s1s2s5;s8;s8;s7;s8;s9;s9;s9;s10;s10;s10;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1549164 0.5323351 0.4406066 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= 28756 LenC2= 5343 LenP2D= 18081. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 3.84D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 155 155 155 155 155 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -684.030653009768 -684.105924312915 -0.075271303147 -684.096787351818 0.009136961097 -682.999100969672 1.097686382146 -682.999055297548 0.000045672125 -683.509874796217 -0.510819498669 -683.872254242206 -0.362379445988 -681.204899205511 2.667355036695 -684.350060856518 -3.145161651007 -683.930483092797 0.419577763721 -684.376889744884 -0.446406652087 -684.503958405459 -0.127068660575 -684.600483269672 -0.096524864213 -684.610498094550 -0.010014824878 -684.612787998053 -0.002289903503 -684.612910217321 -0.000122219269 -684.612925583590 -0.000015366269 -684.612929266991 -0.000003683401 -684.612929863373 -0.000000596383 -684.612929952495 -0.000000089121 -684.612929953047 -0.000000000553 -684.612929953244 -0.000000000197 -684.612929953248 -0.000000000004 -684.612929953 23 6.815613239729e+02 -3.370988562788e+03 1.120189049781e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=81001057. IVT= 95656 IEndB= 95656 NGot= 939524096 MDV= 860532800 LenX= 860532800 LenY= 860507395 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= 12561 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= 939523664 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=80913387. 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= 12561 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= 6.50D-15 1.19D-09 XBig12= 2.29D+02 7.92D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 6.50D-15 1.19D-09 XBig12= 2.07D+02 4.75D+00. 81 vectors produced by pass 2 Test12= 6.50D-15 1.19D-09 XBig12= 1.04D+00 1.08D-01. 81 vectors produced by pass 3 Test12= 6.50D-15 1.19D-09 XBig12= 3.71D-04 1.56D-03. 46 vectors produced by pass 4 Test12= 6.50D-15 1.19D-09 XBig12= 4.24D-08 2.92D-05. 6 vectors produced by pass 5 Test12= 6.50D-15 1.19D-09 XBig12= 3.81D-12 2.13D-07. 2 vectors produced by pass 6 Test12= 6.50D-15 1.19D-09 XBig12= 9.62D-16 3.12D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 378 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 110.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 136.475 -1.000 111.831 0.076 1.842 83.807 237.847 12.170 238.726 7.707 12.299 131.560 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1233.600S 2017-12-17T21:47:51.000+01:00 -18.82121 -18.81054 -18.81001 -18.77467 -14.24369 -14.09433 -10.07387 -9.98019 -9.96655 -9.90653 -9.90462 -9.90357 -9.89854 -1.13663 -1.03163 -0.97589 -0.95062 -0.89391 -0.74068 -0.73549 -0.66131 -0.64312 -0.63668 -0.59134 -0.55592 -0.51180 -0.50259 -0.48825 -0.47251 -0.44484 -0.43435 -0.42432 -0.41348 -0.40634 -0.39251 -0.37829 -0.37021 -0.36364 -0.36047 -0.35419 -0.33922 -0.33187 -0.32813 -0.32163 -0.30316 -0.28334 -0.27633 -0.27076 -0.25672 -0.25213 -0.23752 -0.12355 -0.04858 -0.00054 0.04827 0.06439 0.07860 0.08886 0.09697 0.10269 0.10705 0.10986 0.11966 0.12989 0.13428 0.14349 0.15398 0.15733 0.16374 0.16578 0.17268 0.18065 0.18094 0.18366 0.19536 0.20406 0.20836 0.23116 0.24232 0.25171 0.25897 0.26768 0.28207 0.29333 0.29937 0.30463 0.31722 0.33015 0.33897 0.34730 0.35982 0.37136 0.38937 0.39929 0.40095 0.41316 0.43353 0.45099 0.46156 0.47015 0.48007 0.49698 0.54453 0.59261 0.60384 0.61955 0.64309 0.66313 0.67764 0.72788 0.75027 0.77881 0.79527 0.81198 0.82043 0.83728 0.84856 0.89140 0.91204 0.92073 0.94054 0.95229 0.99596 1.01344 1.01905 1.04523 1.05702 1.08311 1.09064 1.10152 1.10664 1.11306 1.12490 1.15498 1.20187 1.21582 1.23952 1.24795 1.25897 1.35756 1.46153 1.58681 1.66296 1.74273 1.77687 22.33953 22.46312 22.49446 22.60554 22.61558 22.61731 22.62795 31.19922 31.46087 41.44690 41.50070 41.53357 41.55990 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 O O O O N N C C C C C C C H H H H H H H H H H H H H H -0.300539 -0.208891 -0.146853 -0.199776 -0.171591 0.140713 -0.036758 0.039965 -0.691287 -0.665704 0.341725 -0.675206 -0.683003 0.259185 0.245133 0.224219 0.238837 0.231362 0.226804 0.215350 0.251584 0.221337 0.255448 0.214516 0.215534 0.237652 0.220242 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O O O N N C C C C C C C -0.300539 -0.208891 -0.146853 -0.199776 -0.171591 0.140713 0.222427 0.285098 0.003132 0.028034 0.341725 0.016094 -0.009574 0.00000 -1.82422600e+00 1.71086970e+00 3.42216197e-02 1.36474983e+02 -9.99692132e-01 1.11831021e+02 7.55494991e-02 1.84195931e+00 8.38070285e+01 -8.0076 -7.5580 -0.0003 -0.0001 0.0001 6.5551 24.9506 44.6220 62.4322 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 24.7777 44.6154 62.4192 69.8844 91.4941 110.3683 156.2242 199.2728 202.1160 219.4060 229.3529 237.7991 264.2758 286.0831 316.0678 378.7667 388.2005 408.6160 450.6879 455.1629 466.8242 564.0547 659.9551 669.1979 702.3404 772.4086 776.0288 874.6305 890.4530 927.5248 930.0220 940.7327 945.8854 953.3227 1036.1591 1077.0953 1104.3546 1151.3933 1157.5552 1164.1157 1178.5310 1190.9215 1204.8229 1321.5802 1327.0925 1337.8918 1376.9787 1379.3107 1382.4600 1394.6047 1398.5627 1440.0223 1457.9609 1459.7188 1464.9539 1473.5384 1473.6854 1476.9319 1486.1502 1494.7732 1641.6519 2990.3495 2993.5729 2994.8185 2997.2588 3036.2389 3050.6121 3084.7528 3086.2298 3091.8100 3095.6141 3101.3862 3105.9933 3110.7894 3118.2165 4.9341 2.9932 3.6690 5.4797 5.4237 4.0449 3.2122 1.1977 1.0316 2.5323 1.4840 1.2146 2.0174 3.5316 3.5463 3.5705 4.0673 3.3564 3.7545 2.9721 4.6922 3.5271 10.2572 9.8731 9.5320 4.6588 7.8705 3.0312 2.5391 1.2348 1.2337 1.4132 1.3809 3.6198 4.9502 2.5881 1.7974 2.5567 2.1153 4.3635 2.2648 2.5833 2.5532 1.3283 1.3402 1.4050 1.2247 1.3190 1.2709 1.2106 1.2297 9.6301 1.0534 1.0448 1.0471 1.0511 1.0603 1.0479 1.0496 1.0521 11.9992 1.0359 1.0358 1.0361 1.0361 1.0869 1.0841 1.0995 1.0996 1.0994 1.0987 1.1006 1.1005 1.1005 1.0992 0.0018 0.0035 0.0084 0.0158 0.0268 0.0290 0.0462 0.0280 0.0248 0.0718 0.0460 0.0405 0.0830 0.1703 0.2087 0.3018 0.3611 0.3302 0.4493 0.3628 0.6025 0.6612 2.6321 2.6050 2.7703 1.6376 2.7926 1.3662 1.1862 0.6259 0.6287 0.7369 0.7279 1.9382 3.1313 1.7690 1.2915 1.9970 1.6699 3.4840 1.8534 2.1587 2.1836 1.3669 1.3906 1.4817 1.3681 1.4785 1.4311 1.3873 1.4172 11.7658 1.3193 1.3117 1.3240 1.3447 1.3567 1.3468 1.3659 1.3850 19.0530 5.4576 5.4689 5.4750 5.4839 5.9037 5.9440 6.1641 6.1710 6.1919 6.2031 6.2372 6.2555 6.2744 6.2970 0.6837 0.0115 0.6235 1.1519 0.1288 2.3286 1.0680 0.0472 0.0813 1.0896 1.6819 0.5430 2.8468 1.4976 3.4693 3.4432 2.6115 2.3953 4.0754 3.0720 13.8040 12.9540 10.8824 3.5457 28.4394 69.5923 62.8351 61.7424 27.9151 1.4607 5.4770 4.3474 2.4387 51.1408 512.1063 394.7404 22.0206 17.4885 14.7327 23.6245 92.0995 26.4206 131.6281 4.9383 2.1907 3.0978 24.5633 30.1792 45.8241 11.8560 27.0762 121.6031 5.8528 3.6634 4.6747 11.2119 2.2777 4.2649 34.9737 6.1251 265.6276 11.2063 24.9366 16.1577 18.1591 3.5409 5.8281 6.9682 16.6916 33.8672 51.2847 16.1401 28.0164 3.6355 23.5715 8 8 8 8 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.02 0.04 0.01 0.00 -0.04 -0.20 0.08 0.00 0.06 -0.01 -0.03 0.29 -0.01 0.00 -0.07 0.02 -0.01 0.10 -0.01 0.01 -0.13 -0.01 0.03 0.01 0.07 0.05 -0.09 -0.11 -0.04 -0.13 0.00 0.00 -0.10 0.06 -0.15 0.05 -0.06 0.16 0.15 0.00 0.03 -0.20 -0.03 0.07 -0.13 0.06 0.06 -0.15 0.05 0.02 0.00 0.15 0.09 -0.08 -0.18 -0.07 -0.16 -0.08 -0.04 -0.18 -0.13 -0.03 -0.05 0.06 -0.16 0.05 0.09 -0.24 -0.06 0.07 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