Gaussian 09 GINC-KIMIK2077 CBGUSER 000265355 EM64L-G09RevD.01 5-Mar-2018 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 168.10849999999994 0 1 AuxInfo=1/0/N:13,8,11,9,10,7,5,6,12,4,3,2,1/E:(7,8)/CRV:9.3,12.1/rA:31OO1NNCCCCCCCC3CHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3s5;s3;s7;s4s8;s4;s10;s1s2s11;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s4;s10;s10;s11;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3387.inp" -scrdir="/scratch/" chk=000265355.chk nprocshared=4 mem=3GB #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 000265355 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 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 13 13 13 12 13 12 5 6 7 9 10 24 6 14 15 16 17 8 18 19 9 20 21 22 23 11 25 26 12 27 28 29 30 31 1.3807 1.4519 1.2079 1.4951 1.4949 1.4874 1.4962 1.4933 1.0259 1.5135 1.0937 1.0896 1.0897 1.0941 1.5363 1.115 1.1104 1.5355 1.1065 1.1124 1.1142 1.1116 1.5369 1.1155 1.1117 1.499 1.117 1.1106 1.0949 1.0951 1.0942 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 12 5 6 9 9 10 3 3 6 6 14 3 3 5 5 16 3 3 3 8 8 18 7 7 7 9 9 20 4 4 4 8 8 22 4 4 4 11 11 25 10 10 10 12 12 27 1 1 2 1 1 1 29 29 30 1 3 3 4 4 4 5 5 5 5 5 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 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 13 7 7 10 24 24 14 15 14 15 15 16 17 16 17 17 8 18 19 18 19 19 9 20 21 20 21 21 8 22 23 22 23 23 11 25 26 25 26 26 12 27 28 27 28 28 2 11 11 29 30 31 30 31 31 116.8475 117.5861 117.1278 111.7193 109.9298 109.739 114.9101 121.4053 120.2773 120.2739 111.4503 121.5498 114.8172 120.3437 120.2963 111.3569 108.6821 106.2121 114.4074 110.1877 110.4592 106.765 110.8002 110.1614 109.6196 110.8989 109.9276 105.289 109.2108 107.4134 113.116 109.9165 110.3061 106.7878 107.9164 109.201 113.7813 109.3425 110.1631 106.3752 110.9675 109.7384 111.6091 109.536 110.4411 104.337 121.6489 108.254 130.0971 102.7093 110.2044 108.897 112.0395 111.9592 110.7173 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 12 12 12 7 7 7 7 5 5 5 6 6 6 10 10 10 24 24 24 9 9 9 24 24 24 14 14 15 15 3 3 3 18 18 18 19 19 19 7 7 7 20 20 20 21 21 21 4 4 4 25 25 25 26 26 26 10 10 27 27 28 28 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 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 10 11 11 11 11 11 11 12 12 13 13 13 5 5 6 6 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 2 11 29 30 31 14 15 16 17 8 18 19 8 18 19 8 22 23 8 22 23 11 25 26 11 25 26 16 17 16 17 9 20 21 9 20 21 9 20 21 4 22 23 4 22 23 4 22 23 12 27 28 12 27 28 12 27 28 1 2 1 2 1 2 -1.7397 178.3323 169.2909 49.7601 -71.8682 -140.8561 -1.7486 1.0398 140.0436 83.8513 -157.6139 -40.1098 153.3412 -88.124 29.3801 -173.1006 67.7327 -49.8485 -51.0184 -170.1851 72.2336 -169.0955 -50.3321 68.3335 68.7128 -172.5238 -53.8582 146.0584 -0.117 -0.156 -146.3314 177.6809 -59.228 56.1822 61.6828 -175.226 -59.8158 -56.0398 67.0513 -177.5384 -175.1782 -57.5765 59.9158 62.1579 179.7596 -62.7481 -53.8609 63.7408 -178.7669 173.0217 51.8257 -63.3311 54.3486 -66.8474 177.9959 -62.2153 176.5888 61.432 167.5781 -12.3417 -71.1069 108.9732 43.2648 -136.6551 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 160 186 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 31 31 31 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 32712 LenC2= 5455 LenP2D= 17792. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 3.57D-03 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 160 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00041 0.00169 0.00246 0.00282 0.00291 0.00411 0.00446 0.00547 0.01712 0.01948 0.02455 0.03462 0.03497 0.03627 0.03747 0.03995 0.04140 0.04212 0.04263 0.04485 0.04530 0.04824 0.05304 0.05381 0.05456 0.05500 0.08249 0.08803 0.08966 0.09004 0.09441 0.10106 0.10444 0.10582 0.11653 0.12070 0.12096 0.12567 0.12599 0.12667 0.13119 0.13869 0.14857 0.16022 0.16040 0.16354 0.17806 0.21772 0.21898 0.21934 0.22177 0.22585 0.23483 0.24728 0.26219 0.26964 0.27712 0.28595 0.28894 0.29082 0.29971 0.30860 0.31905 0.32065 0.32139 0.32199 0.32341 0.32418 0.32462 0.32502 0.32540 0.32892 0.32977 0.33072 0.33237 0.34078 0.34273 0.34287 0.34346 0.34377 0.34813 0.34858 0.36246 0.41319 0.43903 0.50711 0.95072 RFO step: Lambda=-3.76375405D-08. 1 2 3 0.00146129 0.00000234 0.00000000 0.00000215 0.00000011 0.00000011 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 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 2.64583 2.80387 2.36674 2.85217 2.84869 2.81565 2.79666 2.79194 1.94821 2.87702 2.06813 2.07850 2.07818 2.06798 2.90906 2.09235 2.11748 2.91107 2.09841 2.08743 2.09485 2.11928 2.90974 2.08868 2.11381 2.86766 2.09361 2.08916 2.07659 2.08439 2.08450 2.01692 2.01715 2.02281 1.99881 1.93614 1.94741 2.01622 2.06076 2.10104 2.04116 2.00820 2.06335 2.01673 2.04067 2.09990 2.00681 1.92144 1.87174 1.96224 1.91622 1.91527 1.87566 1.96203 1.90325 1.90825 1.91452 1.90730 1.86600 1.93562 1.88071 1.96419 1.91206 1.91037 1.85865 1.91827 1.89422 1.97962 1.90134 1.91235 1.85572 1.96328 1.89348 1.95252 1.89309 1.90063 1.85692 2.14130 1.93113 2.21059 1.82887 1.92438 1.92527 1.94074 1.94070 1.90325 -0.02740 3.09597 -3.12627 1.06709 -1.03604 -2.47249 0.00358 0.00474 2.48279 1.54298 -2.65616 -0.59821 2.73232 -1.46682 0.59113 -3.13378 1.05677 -0.98713 -0.91031 -3.00295 1.23634 -3.04986 -0.97218 1.08598 1.01563 3.09331 -1.13172 2.58063 0.00212 -0.00406 -2.58256 3.12295 -1.03310 1.00148 1.06620 -3.08985 -1.05527 -0.99165 1.13548 -3.11312 3.14026 -1.06910 0.96284 1.01954 3.09337 -1.15788 -1.02091 1.05291 3.08485 3.03334 0.93908 -1.10397 0.96004 -1.13422 3.10591 -1.06343 3.12549 1.08244 2.75893 -0.40177 -1.42977 1.69271 0.58422 -2.57648 0.00002 -0.00002 0.00004 0.00004 0.00004 0.00004 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 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-0.00017 0.00041 0.00042 0.00039 0.00091 0.00087 0.00088 0.00033 0.00029 0.00030 -0.00009 -0.00006 -0.00002 0.00000 -0.00087 -0.00085 -0.00088 -0.00082 -0.00080 -0.00082 -0.00090 -0.00088 -0.00090 -0.00063 -0.00056 -0.00070 -0.00069 -0.00062 -0.00076 -0.00071 -0.00064 -0.00079 -0.00002 0.00013 0.00004 -0.00002 0.00014 0.00005 0.00006 0.00021 0.00013 -0.00216 -0.00220 -0.00235 -0.00240 -0.00220 -0.00225 0.00007 -0.00006 0.00006 0.00011 0.00009 0.00008 0.00010 0.00006 0.00004 -0.00003 0.00000 -0.00002 -0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00004 0.00000 -0.00001 0.00002 0.00000 0.00000 -0.00006 -0.00025 -0.00009 0.00001 -0.00001 0.00007 -0.00016 0.00005 -0.00001 0.00007 0.00001 -0.00007 -0.00007 0.00017 -0.00009 0.00001 -0.00002 -0.00005 0.00003 -0.00001 0.00003 0.00003 0.00007 -0.00003 0.00001 -0.00006 -0.00005 0.00006 -0.00005 0.00005 0.00001 -0.00001 0.00000 0.00002 -0.00005 0.00009 -0.00001 0.00001 -0.00004 0.00000 -0.00002 -0.00004 0.00000 0.00001 0.00001 0.00006 -0.00004 0.00002 0.00002 0.00004 -0.00003 0.00001 0.00001 -0.00004 0.00000 -0.00006 -0.00002 -0.00071 -0.00073 -0.00073 0.00006 -0.00008 0.00052 0.00035 0.00043 0.00037 0.00039 0.00025 0.00020 0.00021 -0.00001 0.00001 -0.00005 0.00008 0.00010 0.00005 -0.00011 -0.00007 -0.00002 -0.00016 -0.00012 -0.00007 0.00032 0.00015 0.00018 0.00001 0.00008 0.00003 0.00009 0.00016 0.00011 0.00017 0.00012 0.00007 0.00013 0.00018 0.00020 0.00021 0.00021 0.00023 0.00024 0.00021 0.00023 0.00024 0.00005 0.00008 0.00004 -0.00003 0.00000 -0.00004 -0.00002 0.00001 -0.00003 -0.00055 -0.00050 -0.00061 -0.00056 -0.00054 -0.00049 -0.00001 0.00003 0.00003 0.00031 0.00029 0.00027 -0.00013 -0.00014 -0.00004 -0.00017 0.00002 -0.00003 -0.00003 0.00002 -0.00001 -0.00001 -0.00006 0.00002 0.00000 0.00001 0.00000 0.00003 0.00007 0.00000 0.00001 0.00003 -0.00001 -0.00004 0.00001 0.00000 0.00001 -0.00005 -0.00053 -0.00039 0.00026 0.00017 0.00021 -0.00022 0.00015 -0.00018 0.00033 -0.00009 0.00004 -0.00017 0.00038 -0.00023 -0.00007 -0.00003 -0.00007 -0.00001 -0.00005 0.00008 0.00009 -0.00001 0.00005 -0.00006 -0.00004 0.00003 0.00003 0.00000 0.00011 0.00009 -0.00008 -0.00009 -0.00003 0.00000 0.00008 0.00005 -0.00005 -0.00007 -0.00002 -0.00008 -0.00015 0.00003 -0.00003 0.00007 0.00017 0.00003 0.00004 -0.00007 -0.00001 0.00000 -0.00006 0.00003 -0.00003 0.00006 -0.00005 -0.00006 -0.00176 -0.00180 -0.00183 -0.00038 -0.00066 0.00101 0.00070 0.00020 0.00008 0.00013 -0.00032 -0.00045 -0.00039 -0.00016 -0.00013 -0.00021 0.00049 0.00052 0.00044 0.00080 0.00079 0.00086 0.00017 0.00016 0.00023 0.00024 0.00009 0.00016 0.00001 -0.00080 -0.00082 -0.00079 -0.00066 -0.00068 -0.00065 -0.00078 -0.00081 -0.00078 -0.00045 -0.00036 -0.00049 -0.00047 -0.00039 -0.00052 -0.00050 -0.00042 -0.00055 0.00002 0.00021 0.00008 -0.00005 0.00014 0.00001 0.00004 0.00023 0.00010 -0.00270 -0.00270 -0.00296 -0.00297 -0.00274 -0.00274 2.64582 2.80390 2.36677 2.85248 2.84898 2.81592 2.79653 2.79181 1.94818 2.87684 2.06815 2.07847 2.07816 2.06799 2.90905 2.09234 2.11743 2.91109 2.09841 2.08744 2.09485 2.11931 2.90980 2.08868 2.11382 2.86768 2.09360 2.08912 2.07660 2.08439 2.08451 2.01687 2.01663 2.02243 1.99907 1.93631 1.94762 2.01600 2.06091 2.10087 2.04149 2.00810 2.06339 2.01656 2.04105 2.09966 2.00675 1.92141 1.87167 1.96222 1.91616 1.91534 1.87575 1.96202 1.90330 1.90820 1.91448 1.90733 1.86603 1.93562 1.88082 1.96428 1.91198 1.91028 1.85862 1.91826 1.89430 1.97967 1.90129 1.91228 1.85570 1.96319 1.89333 1.95255 1.89306 1.90071 1.85708 2.14133 1.93117 2.21052 1.82886 1.92438 1.92521 1.94078 1.94067 1.90331 -0.02746 3.09592 -3.12803 1.06530 -1.03787 -2.47287 0.00292 0.00576 2.48349 1.54318 -2.65608 -0.59808 2.73199 -1.46727 0.59074 -3.13394 1.05664 -0.98735 -0.90982 -3.00243 1.23677 -3.04906 -0.97138 1.08684 1.01579 3.09347 -1.13150 2.58086 0.00222 -0.00391 -2.58256 3.12215 -1.03392 1.00069 1.06554 -3.09053 -1.05592 -0.99243 1.13468 -3.11390 3.13981 -1.06946 0.96234 1.01907 3.09298 -1.15840 -1.02141 1.05250 3.08430 3.03336 0.93929 -1.10389 0.95998 -1.13409 3.10592 -1.06340 3.12572 1.08254 2.75623 -0.40448 -1.43273 1.68975 0.58148 -2.57922 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000044 0.000010 0.009407 0.001461 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.120422e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 13 13 13 12 13 12 5 6 7 9 10 24 6 14 15 16 17 8 18 19 9 20 21 22 23 11 25 26 12 27 28 29 30 31 1.4001 1.4837 1.2524 1.5093 1.5075 1.49 1.4799 1.4774 1.0309 1.5225 1.0944 1.0999 1.0997 1.0943 1.5394 1.1072 1.1205 1.5405 1.1104 1.1046 1.1085 1.1215 1.5398 1.1053 1.1186 1.5175 1.1079 1.1055 1.0989 1.103 1.1031 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 12 5 6 9 9 10 3 3 6 6 14 3 3 5 5 16 3 3 3 8 8 18 7 7 7 9 9 20 4 4 4 8 8 22 4 4 4 11 11 25 10 10 10 12 12 27 1 1 2 1 1 1 29 29 30 1 3 3 4 4 4 5 5 5 5 5 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 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 13 7 7 10 24 24 14 15 14 15 15 16 17 16 17 17 8 18 19 18 19 19 9 20 21 20 21 21 8 22 23 22 23 23 11 25 26 25 26 26 12 27 28 27 28 28 2 11 11 29 30 31 30 31 31 115.561 115.5744 115.8987 114.5235 110.9327 111.5781 115.5207 118.0726 120.381 116.9501 115.0612 118.2212 115.55 116.9217 120.3153 114.9818 110.0903 107.2425 112.4279 109.7912 109.7366 107.4677 112.4159 109.0482 109.3349 109.694 109.2803 106.914 110.903 107.7566 112.5399 109.5528 109.456 106.4927 109.9085 108.5305 113.4237 108.9388 109.5697 106.325 112.4875 108.4884 111.8713 108.4662 108.8983 106.3935 122.6877 110.6454 126.6575 104.7866 110.2587 110.3101 111.1964 111.1937 109.0482 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 12 12 12 7 7 7 7 5 5 5 6 6 6 10 10 10 24 24 24 9 9 9 24 24 24 14 14 15 15 3 3 3 18 18 18 19 19 19 7 7 7 20 20 20 21 21 21 4 4 4 25 25 25 26 26 26 10 10 27 27 28 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 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 10 11 11 11 11 11 12 12 13 13 13 5 5 6 6 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 2 11 29 30 31 14 15 16 17 8 18 19 8 18 19 8 22 23 8 22 23 11 25 26 11 25 26 16 17 16 17 9 20 21 9 20 21 9 20 21 4 22 23 4 22 23 4 22 23 12 27 28 12 27 28 12 27 28 1 2 1 2 1 -1.5701 177.3861 -179.1221 61.14 -59.3608 -141.6633 0.205 0.2716 142.2532 88.4063 -152.1865 -34.2748 156.5501 -84.0427 33.8691 -179.5522 60.5485 -56.5585 -52.1568 -172.0561 70.8369 -174.744 -55.7017 62.2219 58.1911 177.2333 -64.843 147.8589 0.1217 -0.2328 -147.9701 178.9318 -59.1923 57.3805 61.0887 -177.0354 -60.4626 -56.8174 65.0585 -178.3687 179.9236 -61.255 55.1665 58.4156 177.2369 -66.3416 -58.4938 60.3275 176.749 173.7976 53.8054 -63.2528 55.006 -64.9862 177.9556 -60.9303 179.0775 62.0193 158.0752 -23.0199 -81.9197 96.9852 33.4736 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.10849999999994 AuxInfo=1/0/N:13,8,11,9,10,7,5,6,12,4,3,2,1/E:(7,8)/CRV:9.3,12.1/rA:31OO1NNCCCCCCCC3CHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3s5;s3;s7;s4s8;s4;s10;s1s2s11;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s4;s10;s10;s11;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.261797 0.000000 9.698887 9.044269 0.000000 4.783255 4.332509 4.925258 0.000000 10.332614 9.783205 1.495143 5.620330 0.000000 11.032436 10.245352 1.494881 6.250905 1.513536 0.000000 8.587618 7.727307 1.487384 3.837361 2.550962 2.544538 0.000000 7.251403 6.656605 2.456941 2.471502 3.255759 3.798777 1.536334 0.000000 6.097992 5.229840 3.825046 1.496225 4.631899 5.031962 2.528529 1.535485 0.000000 3.689433 2.883460 6.241850 1.493256 6.930288 7.482977 5.001517 3.813655 2.474290 0.000000 2.334555 2.457376 7.366316 2.450242 8.031186 8.700557 6.261495 4.918237 3.796235 1.536850 0.000000 1.380729 1.207921 8.680009 3.786905 9.370641 9.964757 7.473992 6.237029 4.952998 2.501559 1.499037 0.000000 1.451929 2.683816 11.044755 6.126419 11.698010 12.351970 9.874532 8.595710 7.358292 4.903432 3.697505 2.413555 0.000000 10.738328 10.395453 2.193001 6.126411 1.093733 2.270750 3.426990 3.858681 5.330636 7.514163 8.472682 9.876739 12.141888 0.000000 10.039162 9.458811 2.262845 5.441880 1.089592 2.267327 2.779166 3.300153 4.485328 6.645387 7.783913 9.074051 11.376931 1.804183 0.000000 11.254000 10.271468 2.264233 6.524505 2.268170 1.089687 2.771647 4.186167 5.178786 7.612669 8.942501 10.110474 12.515971 3.176642 2.613332 0.000000 11.880217 11.137735 2.191956 7.103709 2.271256 1.094097 3.418026 4.637345 5.923730 8.379828 9.546310 10.834716 13.213347 2.616922 3.177200 1.803559 0.000000 8.727126 7.725663 2.093249 4.136848 3.425161 2.995862 1.115035 2.187687 2.795281 5.178450 6.441039 7.564998 9.959625 4.259070 3.804032 3.119071 3.656001 0.000000 8.790222 7.751205 2.193233 4.161048 2.773284 2.711758 1.110407 2.187676 2.752075 5.120480 6.508769 7.614192 10.018701 3.805902 2.643017 2.533314 3.728258 1.786221 0.000000 7.372619 6.978724 2.701575 2.751210 2.971775 3.920630 2.180919 1.106472 2.189546 4.099272 5.091719 6.460862 8.749587 3.434811 2.786113 4.366944 4.806246 3.105161 2.575924 0.000000 7.253576 6.881973 2.670989 2.672181 3.638507 4.154904 2.178393 1.112386 2.181614 4.110596 4.961151 6.347608 8.631785 4.005919 3.935432 4.738695 4.795264 2.521078 3.104694 1.763743 0.000000 6.264087 5.175663 4.114222 2.116127 5.176500 5.284210 2.757052 2.182846 1.114219 2.759023 4.054344 5.049571 7.439385 5.920926 5.182995 5.370097 6.082216 2.557622 3.059517 3.109105 2.546556 0.000000 6.368739 5.271636 4.156562 2.186386 4.747523 5.126401 2.780943 2.185876 1.111604 2.704996 4.180570 5.158140 7.543148 5.564692 4.383645 5.069700 6.117816 3.162771 2.539592 2.555792 3.106813 1.786789 0.000000 4.939790 4.813286 4.980419 1.025932 5.425000 6.283101 4.076307 2.607914 2.082716 2.077777 2.719073 4.124159 6.331135 5.820601 5.145105 6.621651 7.158147 4.607863 4.363133 2.453249 2.845884 2.971703 2.565691 0.000000 4.027149 2.707514 6.414954 2.137703 7.276384 7.614261 5.075839 4.111790 2.645549 1.115488 2.177579 2.704936 5.064624 7.945337 7.072353 7.664542 8.474157 5.020692 5.185556 4.642598 4.385581 2.468244 2.873486 2.988068 0.000000 3.954976 2.947578 6.556312 2.191883 7.071793 7.668694 5.277109 4.201855 2.854637 1.111653 2.185283 2.778601 5.037789 7.712517 6.624335 7.688348 8.642025 5.573566 5.169869 4.320047 4.729206 3.306018 2.640884 2.458378 1.783054 0.000000 2.692005 3.101612 7.303879 2.628871 8.092304 8.713490 6.297023 4.936577 3.981631 2.183841 1.117013 2.148184 4.039463 8.462417 7.990930 9.051037 9.467872 6.372591 6.720626 5.221146 4.733922 4.084940 4.616859 3.008008 2.560794 3.108411 0.000000 2.488899 3.230664 7.518062 2.748293 8.006585 8.849145 6.539020 5.098700 4.189111 2.202848 1.110614 2.154868 3.905637 8.348451 7.694140 9.152047 9.707451 6.883805 6.781474 5.036119 5.143168 4.685870 4.532622 2.586720 3.115600 2.559105 1.759424 0.000000 2.001592 3.719159 11.678640 6.767991 12.268142 13.013059 10.582122 9.231961 8.090375 5.662288 4.326266 3.257238 1.094891 12.636823 11.940130 13.234162 13.864450 10.727441 10.762977 9.298229 9.215295 8.252736 8.312016 6.847629 5.954983 5.797529 4.594208 4.295140 0.000000 2.098927 2.538318 11.234683 6.349189 11.833470 12.469700 9.998160 8.788448 7.470777 5.002983 4.035808 2.637928 1.095058 12.342764 11.431040 12.546969 13.381141 10.109266 10.021311 8.918357 8.958559 7.577350 7.494694 6.547009 5.138203 4.909853 4.608881 4.252257 1.815972 0.000000 2.081893 2.833410 11.294625 6.447830 12.067526 12.617204 10.102112 8.880446 7.613587 5.228313 4.081500 2.774821 1.094151 12.535278 11.821566 12.776529 13.437412 10.068055 10.294821 9.157986 8.850211 7.537292 7.867862 6.796959 5.178285 5.504219 4.215558 4.509966 1.814363 1.801120 0.000000 4.4022027 0.1624772 0.1592877 -9.94362 -9.92010 -9.92002 -9.91986 -9.91928 -9.91634 -9.90787 -9.88913 -1.02621 -0.94374 -0.88035 -0.82014 -0.72215 -0.70263 -0.65663 -0.62303 -0.56287 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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 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 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|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13236 0.85932 0.95023 0.87508 0.98204 1.19762 1.26059 0.13426 0.39053 0.47678 1.13245 0.85923 0.97398 0.83176 1.30194 1.09204 1.01967 0.42431 0.20922 0.36853 1.15981 0.83032 0.87549 0.81550 0.87045 1.01135 1.02650 0.02218 0.23965 0.22713 1.15947 0.83085 0.84250 0.78923 0.89167 0.96984 1.15168 0.09123 0.20400 0.34207 1.17426 0.81435 0.74921 0.58548 0.88509 0.92223 0.85080 0.16604 0.16078 0.11529 1.17426 0.81435 0.74860 0.58541 0.84826 0.91755 0.89219 0.12551 0.16127 0.15488 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21.0487 -9.1292 -21.3681 -15.8634 -0.3290 -2.3328 6.8782 -6894.2913 -323.0997 -170.6260 173.4633 -39.6218 -8.9865 -12.3435 -12.9103 -13.7991 -1446.6632 -1373.8369 -77.9323 22.6937 -4.4494 -8.8541 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.10849999999994 AuxInfo=1/0/N:13,8,11,9,10,7,5,6,12,4,3,2,1/E:(7,8)/CRV:9.3,12.1/rA:31OO1NNCCCCCCCC3CHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3s5;s3;s7;s4s8;s4;s10;s1s2s11;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s4;s10;s10;s11;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.328715 0.000000 9.819428 9.120363 0.000000 4.857041 4.351163 4.970937 0.000000 10.401714 9.896318 1.509302 5.664226 0.000000 11.131660 10.337527 1.507461 6.289499 1.522451 0.000000 8.696686 7.809645 1.489979 3.863060 2.537635 2.540586 0.000000 7.339681 6.700401 2.483059 2.487979 3.311299 3.833229 1.539409 0.000000 6.173797 5.283589 3.864358 1.479929 4.669615 5.066788 2.559570 1.540471 0.000000 3.736240 2.923801 6.294931 1.477432 6.995785 7.536898 5.045829 3.838047 2.487584 0.000000 2.400284 2.478053 7.430330 2.470421 8.077446 8.759006 6.319723 4.950939 3.825516 1.539766 0.000000 1.400112 1.252425 8.777064 3.827512 9.458725 10.061282 7.570875 6.300374 5.018725 2.541867 1.517499 0.000000 1.483743 2.731735 11.176664 6.206945 11.790926 12.464135 9.993218 8.694035 7.441317 4.957593 3.773351 2.440183 0.000000 10.829791 10.517409 2.213374 6.196715 1.094406 2.280551 3.427753 3.930764 5.384768 7.597528 8.537200 9.978086 12.259585 0.000000 10.028684 9.551398 2.247265 5.433325 1.099897 2.246215 2.696102 3.323157 4.463366 6.669413 7.776012 9.112466 11.395009 1.851287 0.000000 11.253943 10.299074 2.247156 6.475183 2.245750 1.099728 2.703918 4.151812 5.133574 7.585615 8.916760 10.127390 12.527700 3.169448 2.518869 0.000000 12.018814 11.227616 2.212008 7.163857 2.279763 1.094326 3.432523 4.679660 5.973781 8.445117 9.629106 10.949775 13.361262 2.628315 3.169557 1.850262 0.000000 8.896027 7.776953 2.103330 4.178673 3.408503 2.965311 1.107221 2.179441 2.817356 5.212185 6.535380 7.682240 10.122113 4.277223 3.697691 3.003556 3.664327 0.000000 8.847504 7.890752 2.179347 4.160021 2.682476 2.686000 1.120525 2.188692 2.787915 5.175170 6.544725 7.711963 10.099112 3.719694 2.438686 2.448019 3.724641 1.796199 0.000000 7.383793 7.042951 2.716781 2.730776 3.031640 3.967538 2.172237 1.110431 2.181520 4.120717 5.070711 6.489623 8.791364 3.494543 2.854214 4.359370 4.850637 3.091059 2.545547 0.000000 7.401799 6.859490 2.704380 2.722587 3.733332 4.194595 2.171631 1.104621 2.171856 4.116503 5.020130 6.407385 8.772745 4.143463 4.009104 4.706489 4.847152 2.509919 3.100182 1.779599 0.000000 6.381870 5.159844 4.174719 2.102315 5.229237 5.335112 2.815857 2.178294 1.108547 2.727045 4.098710 5.110906 7.543839 5.995017 5.160645 5.340584 6.155343 2.619923 3.147306 3.096826 2.506216 0.000000 6.421661 5.432138 4.158312 2.172628 4.734316 5.115824 2.771178 2.186691 1.121474 2.776852 4.223745 5.263862 7.618229 5.563541 4.301030 4.974638 6.119818 3.123607 2.527616 2.561232 3.098318 1.786745 0.000000 4.936804 4.861641 5.037036 1.030949 5.481219 6.335851 4.106534 2.654753 2.084046 2.089498 2.687122 4.133546 6.359861 5.900640 5.162435 6.587568 7.229691 4.653809 4.342939 2.457242 2.951391 2.972453 2.556414 0.000000 4.100077 2.697548 6.479464 2.107701 7.364687 7.698931 5.159514 4.128670 2.699813 1.105281 2.167311 2.742733 5.132326 8.034043 7.129081 7.694716 8.559330 5.088023 5.339442 4.663538 4.317154 2.468799 3.054039 2.983122 0.000000 3.931170 3.029960 6.607259 2.178980 7.155742 7.709804 5.291232 4.241904 2.830439 1.118579 2.185387 2.804466 5.026686 7.828888 6.671907 7.628160 8.690795 5.530212 5.180170 4.410965 4.760192 3.183420 2.657138 2.536089 1.779860 0.000000 2.830767 3.035589 7.378143 2.653672 8.135038 8.789572 6.380444 4.962721 4.030757 2.163383 1.107892 2.143657 4.166766 8.514811 7.976741 9.056241 9.573623 6.528458 6.786648 5.157201 4.785290 4.190342 4.679094 2.939766 2.515891 3.092420 0.000000 2.477430 3.280273 7.576591 2.779389 8.035917 8.887108 6.570539 5.139442 4.193031 2.204849 1.105537 2.147502 3.939535 8.410396 7.660756 9.086925 9.778861 6.955905 6.745842 5.016465 5.264889 4.709793 4.503651 2.564504 3.102743 2.561316 1.772287 0.000000 2.059439 3.797189 11.869675 6.912951 12.414663 13.178587 10.751722 9.392298 8.224650 5.770339 4.457668 3.319163 1.098883 12.814222 12.008848 13.290717 14.071060 10.946839 10.874444 9.396026 9.439882 8.410577 8.421388 6.939624 6.059213 5.849899 4.774122 4.405211 0.000000 2.133422 2.718998 11.361742 6.439304 11.933250 12.571934 10.106705 8.894278 7.553681 5.086428 4.145892 2.739386 1.103010 12.471611 11.460188 12.542359 13.512787 10.235563 10.095568 8.993307 9.098392 7.656346 7.573677 6.609466 5.241616 4.923931 4.754817 4.315304 1.816774 0.000000 2.134112 2.714840 11.416780 6.496153 12.153932 12.729365 10.219127 8.953022 7.682028 5.235201 4.110936 2.727311 1.103069 12.641105 11.833993 12.799259 13.585172 10.235788 10.394198 9.170606 8.945265 7.633452 7.945362 6.791076 5.193541 5.442801 4.304951 4.511039 1.816793 1.796542 0.000000 4.2920492 0.1595397 0.1561861 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= 158 158 158 158 158 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 32712 LenC2= 5417 LenP2D= 17698. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 3.69D-03 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 159 159 159 159 159 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -612.563864548774 -612.653615585058 -0.089751036284 -612.734247761472 -0.080632176413 -612.227696913831 0.506550847640 -612.779801942144 -0.552105028312 -612.824961031116 -0.045159088972 -612.828960481551 -0.003999450435 -612.829236069957 -0.000275588406 -612.829246272425 -0.000010202467 -612.829202677266 0.000043595158 -612.829202561000 0.000000116267 -612.829202806133 -0.000000245133 -612.829202810834 -0.000000004701 -612.829202830914 -0.000000020080 -612.829202831163 -0.000000000249 -612.829202831192 -0.000000000029 -612.829202831187 0.000000000005 -612.829202831 17 6.102634691359e+02 -2.943847033132e+03 9.637764947911e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502511. IVT= 103272 IEndB= 103272 NGot= 402653184 MDV= 306479322 LenX= 306479322 LenY= 306451325 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.74724070e-03 -4.97269544e-02 -8.72771692e-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 28 29 30 31 8 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.002229414 -0.019726645 -0.001221696 -0.004899335 0.068736952 0.002672187 -0.004475636 0.004656841 0.003288524 -0.001280660 0.020387068 0.000399516 0.003958948 -0.009434304 -0.003164615 0.011686249 -0.002264316 0.006511946 0.001911947 -0.005682643 0.009275508 0.000232577 0.002319030 0.006997158 -0.004869416 -0.011401307 0.007001953 0.003309401 -0.007270692 0.009851626 0.011899575 -0.000887203 0.003331558 0.005859010 -0.057877967 -0.003185419 -0.004600662 -0.004629120 -0.001551879 0.002081634 -0.001246147 0.002234311 -0.004282623 0.007966316 -0.003962216 -0.006134889 0.005745081 -0.005312497 0.001237241 -0.003045269 0.000066763 -0.001263836 -0.002549449 -0.003921019 0.001898963 0.001475337 -0.005653275 0.000286368 0.001457541 -0.003691939 -0.000280136 0.005135805 -0.001540993 0.000667688 -0.002291106 -0.003033421 -0.000022890 0.001771448 -0.004060308 0.001372675 -0.004847023 -0.003490738 0.001593890 -0.005699417 -0.003418851 0.000409047 0.001169369 -0.002213184 -0.000121444 0.005373954 -0.004326046 -0.002183097 0.003780442 0.000375381 -0.007052571 0.000828053 0.000115792 -0.003555907 0.004423721 -0.002275452 -0.005611527 0.003625650 0.003901324 0.068736952 0.010734693 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -612.838142509275 -612.838165467220 -0.000022957945 -612.838165261255 0.000000205965 -612.838165669021 -0.000000407766 -612.838165675779 -0.000000006759 -612.838165680475 -0.000000004695 -612.838165680908 -0.000000000433 -612.838165680916 -0.000000000008 -612.838165680906 0.000000000010 -612.838165681 9 6.098786754632e+02 -2.931048961926e+03 9.576111889915e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502511. IVT= 103272 IEndB= 103272 NGot= 402653184 MDV= 306479322 LenX= 306479322 LenY= 306451325 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.806731 -18.760253 -13.997771 -13.979487 -10.028288 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0.630842 0.648503 0.687246 0.714108 0.716795 0.768669 0.790740 0.810254 0.820947 0.830611 0.844235 0.859923 0.869339 0.880779 0.895507 0.917510 0.933767 0.971687 0.987213 0.990398 0.997662 1.034379 1.036659 1.044900 1.052075 1.088188 1.096670 1.102968 1.112545 1.139655 1.157502 1.176030 1.196771 1.212209 1.218050 1.239846 1.326497 1.382619 1.492777 1.573737 1.641144 1.713099 22.395633 22.462121 22.502045 22.519840 22.563971 22.595919 22.606936 22.648189 22.670407 31.507476 31.524732 41.498114 41.541391 29.116115 29.117159 22.048649 22.048921 15.957633 15.958590 15.957951 15.956939 15.959093 15.958713 15.959234 15.955366 15.957014 2.490545 2.824251 1.726270 1.738175 1.450237 1.546117 1.607652 1.625730 1.596120 1.350904 1.447885 1.362588 1.796212 1.295988 1.067229 1.086825 1.205223 1.254031 1.686247 1.097986 1.545639 1.404437 1.429698 1.231933 1.294706 1.406455 1.095545 1.428012 1.300042 1.312376 2.124923 1.161536 1.401488 1.543300 2.305091 2.427345 1.676678 1.642541 2.268384 2.002332 1.249670 1.305518 1.514095 1.310255 1.219522 1.197568 1.210216 1.281160 1.175834 1.168611 1.540114 1.341712 1.249795 1.257616 1.220513 1.273341 1.271213 1.364713 1.512044 1.325085 1.438098 1.081844 1.760565 1.503317 1.374879 1.346413 1.307471 1.508801 1.481209 1.515348 1.333792 1.586608 1.516643 1.607792 1.285657 1.302651 1.430891 1.649609 1.335839 1.939489 2.004255 2.004102 1.518271 2.367831 1.777809 2.371241 2.077902 2.108205 2.025522 1.898703 1.934591 2.448765 1.849057 2.025554 2.090384 3.169160 2.316518 2.049940 2.265545 2.253260 2.621993 2.343907 2.320457 2.414061 2.605561 2.395219 2.558136 2.743466 2.733880 2.712467 2.920450 2.732277 3.006528 2.834590 2.853405 2.955084 2.889410 2.901225 2.853962 2.693036 2.600121 2.617403 2.562563 2.609421 2.577721 2.629464 2.596594 2.607903 2.632014 2.569204 2.668479 2.799961 2.767945 2.729589 3.163729 3.060841 3.735963 3.526893 4.991310 5.375893 57.405002 57.407120 57.392638 57.408389 57.405581 57.378801 57.399919 57.382171 57.378981 80.072773 80.072297 105.850259 105.841499 6.098786754632D+02 PT2284.300S Mon Mar 5 07:31:22 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O O N N C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.258798 -0.213125 -0.078397 -0.272544 -0.423539 -0.422284 -0.407235 -0.397000 -0.364497 -0.375981 -0.508275 0.228946 -0.511197 0.234627 0.217955 0.216357 0.233900 0.225345 0.171593 0.190356 0.239656 0.211428 0.179994 0.235773 0.230756 0.202470 0.267624 0.238088 0.232055 0.240091 0.235857 0.00000 -9.95007 -9.92189 -9.92169 -9.92130 -9.92094 -9.91770 -9.91226 -9.88950 -1.00668 -0.92902 -0.87619 -0.82224 -0.72029 -0.69976 -0.65551 -0.62376 -0.56620 -0.55382 -0.54407 -0.51858 -0.49982 -0.45211 -0.44568 -0.44148 -0.43116 -0.41535 -0.41296 -0.40527 -0.39330 -0.38532 -0.36566 -0.36241 -0.34605 -0.33551 -0.33048 -0.31625 -0.31110 -0.30566 -0.30340 -0.28880 -0.28201 -0.26913 -0.25730 -0.22747 -0.18346 -0.16804 -0.04466 0.04299 0.06092 0.06546 0.07214 0.08618 0.09227 0.09541 0.10119 0.10649 0.11574 0.13225 0.14328 0.15137 0.15731 0.15949 0.16568 0.16753 0.17191 0.17590 0.18334 0.19046 0.19560 0.20119 0.20861 0.22031 0.22718 0.22906 0.22980 0.23523 0.23793 0.25094 0.25537 0.26593 0.27611 0.28319 0.28909 0.30195 0.30904 0.30996 0.32144 0.33285 0.33787 0.35792 0.36512 0.36917 0.38318 0.38698 0.40112 0.41041 0.41627 0.45917 0.46083 0.47467 0.48047 0.48612 0.50262 0.50763 0.54501 0.57586 0.63084 0.64850 0.68725 0.71411 0.71680 0.76867 0.79074 0.81025 0.82095 0.83061 0.84423 0.85992 0.86934 0.88078 0.89551 0.91751 0.93377 0.97169 0.98721 0.99040 0.99766 1.03438 1.03666 1.04490 1.05208 1.08819 1.09667 1.10297 1.11254 1.13966 1.15750 1.17603 1.19677 1.21221 1.21805 1.23985 1.32650 1.38262 1.49278 1.57374 1.64114 1.71310 22.39563 22.46212 22.50204 22.51984 22.56397 22.59592 22.60694 22.64819 22.67041 31.50748 31.52473 41.49811 41.54139 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.80673 -18.76025 -13.99777 -13.97949 -10.02829 -9.95007 -9.92189 -9.92169 -9.92130 -9.92094 -9.91770 -9.91226 -9.88950 -1.00668 -0.92902 -0.87619 -0.82224 -0.72029 -0.69976 -0.65551 -0.62376 -0.56620 -0.55382 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5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 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 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 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|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13243 0.85926 0.95439 0.88997 0.97432 1.18889 1.24574 0.15899 0.40021 0.46365 1.13254 0.85916 0.97698 0.85492 1.29951 1.05298 1.02324 0.43858 0.23325 0.37285 1.15985 0.83029 0.87615 0.83232 0.86669 0.99764 1.02871 0.03141 0.22734 0.23550 1.15937 0.83098 0.83415 0.76691 0.89429 0.97563 1.17084 0.08090 0.20334 0.36179 1.17430 0.81434 0.74916 0.59500 0.88737 0.91674 0.83799 0.16859 0.16440 0.11212 1.17430 0.81434 0.74850 0.59444 0.84995 0.90597 0.88674 0.13192 0.14942 0.15853 1.17438 0.81421 0.73679 0.63102 0.81454 0.86534 0.93746 0.04554 0.13440 0.24407 1.17428 0.81419 0.72573 0.61322 0.85111 0.88083 0.93275 0.06811 0.13737 0.19405 1.17434 0.81428 0.73045 0.61877 0.82171 0.86670 0.93573 0.03480 0.12129 0.23722 1.17433 0.81430 0.73121 0.61989 0.79797 0.88277 0.94920 0.02412 0.10408 0.25949 1.17423 0.81415 0.72656 0.64581 0.84685 0.90250 0.94247 0.08776 0.15056 0.20963 1.17469 0.81396 0.80800 0.25803 0.87244 0.82996 0.71750 0.04155 0.06665 0.17034 1.17437 0.81434 0.75147 0.67212 0.70047 0.95030 0.97830 0.08168 0.18036 0.20360 0.51510 0.24592 0.51244 0.27620 0.51251 0.27728 0.51495 0.24606 0.51471 0.25873 0.51192 0.32705 0.51277 0.30185 0.51031 0.25038 0.51559 0.27333 0.51280 0.31496 0.50709 0.25464 0.51334 0.24917 0.51226 0.29716 0.50246 0.23457 0.50807 0.25988 0.51314 0.25345 0.51002 0.24882 0.50983 0.24852 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O O N N C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.267854 -0.243998 -0.085887 -0.278215 -0.420006 -0.414114 -0.397732 -0.391650 -0.355282 -0.357344 -0.500527 0.246871 -0.507000 0.238987 0.211366 0.210211 0.238984 0.226568 0.161025 0.185379 0.239313 0.211080 0.172248 0.238274 0.237490 0.190584 0.262968 0.232053 0.233411 0.241153 0.241645 0.00000 -6.55364581e-02 -1.06543840e-01 -1.01889420e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1666 -0.2708 -2.5898 2.6092 -66.2367 -83.4773 -80.3406 9.7581 -3.5502 1.1739 10.4481 -6.7924 -3.6557 9.7581 -3.5502 1.1739 -120.9983 -9.9544 -3.2720 19.7162 -10.5151 -36.0880 -14.4341 0.0512 -4.7403 13.3183 -6838.9716 -318.6290 -184.0341 144.7832 16.4185 -27.5800 -25.6763 -3.4082 -26.3973 -1469.8919 -1420.9822 -79.5092 -13.8249 4.0308 -7.5959 0 -612.8381657 2.811E-9 2.251E-5 7.7679302,-5.0499961,-2.717934,7.2548755,-2.6394745,0.87277 C01 [X(C9H18N2O2)] -0.0655365 -0.1065438 -1.0188942 @ -0.000024736 -0.000020944 -0.000009403 -0.000008755 0.000039276 0.000011564 -0.000008260 -0.000072041 0.000137317 -0.000012949 0.000006408 -0.000013498 0.000006069 0.000051294 -0.000057262 0.000004530 0.000028704 -0.000060870 -0.000028292 0.000048500 -0.000048983 0.000004056 -0.000003662 0.000003441 -0.000012417 0.000000257 0.000008843 0.000008724 0.000002078 0.000006488 0.000000459 -0.000016070 -0.000001937 0.000020484 -0.000022770 -0.000002837 0.000021660 -0.000000187 0.000002983 0.000004312 -0.000000087 0.000011080 0.000007465 -0.000016240 -0.000003080 0.000010920 0.000005909 0.000017443 0.000001168 -0.000011996 -0.000000366 0.000000207 -0.000007394 0.000001062 0.000002588 -0.000005427 0.000005147 -0.000003286 0.000005489 -0.000004636 0.000001093 0.000002432 0.000002623 0.000006177 -0.000001432 -0.000000261 0.000002822 0.000001079 -0.000000070 0.000005813 -0.000006475 0.000000067 -0.000001788 0.000000016 -0.000002662 -0.000003935 -0.000001722 0.000003747 0.000000887 0.000004076 -0.000001201 0.000000039 0.000002246 -0.000000813 -0.000003141 -0.000004864 -0.000003776 0.000000680 0.000000044 -0.000003132 -0.000002593 -0.000006500 0.000002984 168.10849999999994 AuxInfo=1/0/N:13,8,11,9,10,7,5,6,12,4,3,2,1/E:(7,8)/CRV:9.3,12.1/rA:31OO1NNCCCCCCCC3CHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3s5;s3;s7;s4s8;s4;s10;s1s2s11;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s4;s10;s10;s11;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000265355 EM64L-G09RevD.01 5-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C9H18N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 168.10849999999994 0 1 AuxInfo=1/0/N:13,8,11,9,10,7,5,6,12,4,3,2,1/E:(7,8)/CRV:9.3,12.1/rA:31OO1NNCCCCCCCC3CHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3s5;s3;s7;s4s8;s4;s10;s1s2s11;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s4;s10;s10;s11;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18213.inp" -scrdir="/scratch/" chk=000265355-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 000265355 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 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000104 0.000033 0.105608 0.024970 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.037708e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 750.7209325731 166 384 166 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 31 31 31 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.10849999999994 AuxInfo=1/0/N:13,8,11,9,10,7,5,6,12,4,3,2,1/E:(7,8)/CRV:9.3,12.1/rA:31OO1NNCCCCCCCC3CHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3s5;s3;s7;s4s8;s4;s10;s1s2s11;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s4;s10;s10;s11;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.328715 0.000000 9.819429 9.120363 0.000000 4.857041 4.351163 4.970937 0.000000 10.401715 9.896318 1.509302 5.664226 0.000000 11.131660 10.337527 1.507461 6.289499 1.522451 0.000000 8.696686 7.809644 1.489979 3.863060 2.537635 2.540586 0.000000 7.339681 6.700401 2.483059 2.487979 3.311300 3.833229 1.539409 0.000000 6.173798 5.283590 3.864358 1.479930 4.669615 5.066788 2.559570 1.540470 0.000000 3.736240 2.923801 6.294931 1.477432 6.995785 7.536898 5.045828 3.838047 2.487585 0.000000 2.400285 2.478053 7.430330 2.470421 8.077446 8.759006 6.319723 4.950938 3.825516 1.539766 0.000000 1.400113 1.252426 8.777064 3.827512 9.458725 10.061281 7.570875 6.300374 5.018725 2.541867 1.517498 0.000000 1.483743 2.731734 11.176664 6.206945 11.790926 12.464135 9.993217 8.694034 7.441317 4.957593 3.773351 2.440183 0.000000 10.829791 10.517409 2.213374 6.196714 1.094405 2.280551 3.427753 3.930764 5.384767 7.597527 8.537199 9.978085 12.259584 0.000000 10.028685 9.551398 2.247266 5.433325 1.099898 2.246215 2.696102 3.323158 4.463366 6.669413 7.776012 9.112466 11.395009 1.851288 0.000000 11.253943 10.299074 2.247155 6.475183 2.245750 1.099728 2.703918 4.151812 5.133574 7.585615 8.916760 10.127390 12.527700 3.169448 2.518869 0.000000 12.018814 11.227615 2.212007 7.163857 2.279762 1.094326 3.432523 4.679660 5.973781 8.445117 9.629106 10.949774 13.361261 2.628315 3.169556 1.850262 0.000000 8.896027 7.776953 2.103329 4.178673 3.408503 2.965310 1.107221 2.179441 2.817356 5.212185 6.535380 7.682240 10.122113 4.277222 3.697691 3.003556 3.664326 0.000000 8.847505 7.890752 2.179347 4.160021 2.682476 2.686000 1.120524 2.188693 2.787915 5.175170 6.544725 7.711964 10.099112 3.719694 2.438686 2.448019 3.724640 1.796199 0.000000 7.383793 7.042952 2.716781 2.730776 3.031640 3.967538 2.172237 1.110431 2.181521 4.120717 5.070711 6.489623 8.791364 3.494543 2.854214 4.359370 4.850637 3.091059 2.545547 0.000000 7.401799 6.859490 2.704381 2.722586 3.733332 4.194595 2.171631 1.104620 2.171856 4.116503 5.020129 6.407385 8.772744 4.143463 4.009104 4.706489 4.847152 2.509919 3.100182 1.779598 0.000000 6.381870 5.159844 4.174720 2.102315 5.229237 5.335112 2.815857 2.178294 1.108547 2.727045 4.098709 5.110905 7.543838 5.995017 5.160645 5.340584 6.155343 2.619924 3.147306 3.096826 2.506216 0.000000 6.421661 5.432138 4.158312 2.172628 4.734316 5.115824 2.771177 2.186690 1.121474 2.776851 4.223745 5.263862 7.618228 5.563541 4.301030 4.974638 6.119817 3.123607 2.527617 2.561233 3.098317 1.786744 0.000000 4.936805 4.861641 5.037037 1.030949 5.481219 6.335850 4.106534 2.654752 2.084046 2.089498 2.687122 4.133546 6.359861 5.900640 5.162435 6.587568 7.229690 4.653809 4.342940 2.457242 2.951390 2.972452 2.556413 0.000000 4.100077 2.697548 6.479465 2.107702 7.364687 7.698931 5.159514 4.128670 2.699814 1.105281 2.167311 2.742732 5.132325 8.034043 7.129081 7.694716 8.559330 5.088024 5.339442 4.663538 4.317154 2.468799 3.054039 2.983121 0.000000 3.931170 3.029961 6.607259 2.178981 7.155742 7.709803 5.291231 4.241904 2.830439 1.118580 2.185387 2.804467 5.026686 7.828888 6.671907 7.628160 8.690795 5.530212 5.180170 4.410965 4.760192 3.183419 2.657138 2.536089 1.779860 0.000000 2.830768 3.035589 7.378142 2.653671 8.135038 8.789571 6.380444 4.962721 4.030757 2.163383 1.107892 2.143657 4.166766 8.514810 7.976741 9.056241 9.573622 6.528458 6.786647 5.157200 4.785290 4.190341 4.679094 2.939766 2.515890 3.092421 0.000000 2.477430 3.280273 7.576591 2.779390 8.035918 8.887108 6.570539 5.139442 4.193032 2.204850 1.105538 2.147502 3.939535 8.410396 7.660757 9.086926 9.778861 6.955906 6.745843 5.016465 5.264889 4.709793 4.503651 2.564504 3.102743 2.561317 1.772287 0.000000 2.059439 3.797189 11.869676 6.912951 12.414663 13.178587 10.751722 9.392298 8.224651 5.770340 4.457669 3.319164 1.098884 12.814222 12.008848 13.290717 14.071060 10.946839 10.874445 9.396026 9.439883 8.410577 8.421388 6.939625 6.059213 5.849899 4.774123 4.405211 0.000000 2.133422 2.718998 11.361743 6.439305 11.933251 12.571934 10.106705 8.894279 7.553682 5.086428 4.145893 2.739386 1.103010 12.471611 11.460189 12.542359 13.512786 10.235564 10.095569 8.993307 9.098392 7.656345 7.573677 6.609466 5.241616 4.923932 4.754817 4.315304 1.816774 0.000000 2.134111 2.714840 11.416781 6.496153 12.153933 12.729364 10.219127 8.953022 7.682028 5.235201 4.110936 2.727311 1.103068 12.641105 11.833993 12.799259 13.585172 10.235788 10.394198 9.170606 8.945265 7.633452 7.945361 6.791076 5.193540 5.442801 4.304952 4.511039 1.816794 1.796541 0.000000 C9H18N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.10849999999994 AuxInfo=1/0/N:13,8,11,9,10,7,5,6,12,4,3,2,1/E:(7,8)/CRV:9.3,12.1/rA:31OO1NNCCCCCCCC3CHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3s5;s3;s7;s4s8;s4;s10;s1s2s11;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s4;s10;s10;s11;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 4.2920492 0.1595397 0.1561861 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 32712 LenC2= 5417 LenP2D= 17698. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 3.69D-03 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 159 159 159 159 159 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -612.568977266238 -612.653147608024 -0.084170341786 -612.700678649724 -0.047531041700 -612.339782704591 0.360895945133 -612.808577305454 -0.468794600863 -612.835928956538 -0.027351651085 -612.837955561582 -0.002026605044 -612.838041286396 -0.000085724814 -612.838049198081 -0.000007911684 -612.838170383929 -0.000121185848 -612.838170453254 -0.000000069326 -612.838170475160 -0.000000021905 -612.838170485965 -0.000000010806 -612.838170496476 -0.000000010511 -612.838170496657 -0.000000000181 -612.838170496665 -0.000000000008 -612.838170496664 0.000000000001 -612.838170497 17 6.098785976894e+02 -2.931048757364e+03 9.576110566047e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=98502791. IVT= 103552 IEndB= 103552 NGot= 939524096 MDV= 843349954 LenX= 843349954 LenY= 843321957 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= 13861 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523616 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=98408398. 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 6.11D-15 1.04D-09 XBig12= 1.27D+02 4.88D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 6.11D-15 1.04D-09 XBig12= 8.02D+01 3.53D+00. 93 vectors produced by pass 2 Test12= 6.11D-15 1.04D-09 XBig12= 1.75D-01 5.38D-02. 93 vectors produced by pass 3 Test12= 6.11D-15 1.04D-09 XBig12= 7.72D-05 9.90D-04. 41 vectors produced by pass 4 Test12= 6.11D-15 1.04D-09 XBig12= 3.46D-09 5.05D-06. 3 vectors produced by pass 5 Test12= 6.11D-15 1.04D-09 XBig12= 2.25D-13 6.33D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 416 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 119.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 162.755 -2.256 107.526 1.064 0.057 87.684 194.714 -5.193 203.202 1.824 -0.067 148.652 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1072.800S Mon Mar 5 07:36:51 2018 -18.80674 -18.76026 -13.99778 -13.97949 -10.02830 -9.95007 -9.92189 -9.92169 -9.92130 -9.92094 -9.91770 -9.91226 -9.88950 -1.00668 -0.92903 -0.87620 -0.82224 -0.72029 -0.69976 -0.65551 -0.62376 -0.56620 -0.55382 -0.54407 -0.51858 -0.49982 -0.45212 -0.44568 -0.44148 -0.43116 -0.41535 -0.41296 -0.40527 -0.39329 -0.38532 -0.36566 -0.36241 -0.34605 -0.33551 -0.33048 -0.31625 -0.31110 -0.30566 -0.30340 -0.28880 -0.28201 -0.26913 -0.25731 -0.22748 -0.18346 -0.16804 -0.04466 0.04299 0.06092 0.06546 0.07214 0.08617 0.09226 0.09541 0.10119 0.10649 0.11574 0.13225 0.14328 0.15137 0.15731 0.15949 0.16567 0.16754 0.17190 0.17590 0.18334 0.19046 0.19560 0.20118 0.20860 0.22031 0.22716 0.22905 0.22979 0.23524 0.23794 0.25094 0.25537 0.26593 0.27611 0.28320 0.28909 0.30195 0.30904 0.30997 0.32143 0.33285 0.33787 0.35791 0.36509 0.36919 0.38316 0.38698 0.40113 0.41038 0.41625 0.45914 0.46083 0.47464 0.48045 0.48610 0.50261 0.50762 0.54501 0.57585 0.63083 0.64849 0.68724 0.71410 0.71679 0.76865 0.79074 0.81025 0.82093 0.83061 0.84423 0.85992 0.86934 0.88078 0.89550 0.91751 0.93377 0.97169 0.98722 0.99041 0.99766 1.03438 1.03666 1.04490 1.05207 1.08818 1.09667 1.10297 1.11255 1.13966 1.15750 1.17603 1.19677 1.21220 1.21805 1.23985 1.32650 1.38261 1.49277 1.57374 1.64113 1.71310 22.39562 22.46212 22.50204 22.51984 22.56397 22.59591 22.60694 22.64819 22.67041 31.50747 31.52473 41.49811 41.54138 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O O N N C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.267802 -0.243913 -0.085896 -0.278194 -0.420065 -0.414092 -0.397773 -0.391606 -0.355318 -0.357313 -0.500492 0.246655 -0.506971 0.238995 0.211391 0.210225 0.238982 0.226567 0.161044 0.185368 0.239312 0.211085 0.172252 0.238262 0.237487 0.190578 0.262970 0.232043 0.233401 0.241166 0.241654 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 N N C C C C C C C C C -0.267802 -0.243913 -0.085896 -0.039933 0.030321 0.035116 -0.010162 0.033074 0.028018 0.070752 -0.005479 0.246655 0.209249 0.00000 6.50537691e-02 -4.60465657e-01 9.15137778e-01 1.62755242e+02 -2.25559281e+00 1.07526363e+02 1.06370894e+00 5.72622756e-02 8.76835811e+01 -8.2852 -0.0009 -0.0002 0.0005 3.1882 10.3283 23.7882 27.6601 39.0628 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.6429 27.3593 38.8287 54.5664 68.4174 97.3732 106.1259 117.0415 129.3383 152.5980 188.7004 194.0615 215.1490 283.4750 346.3829 350.6098 406.6275 453.1309 506.0167 573.6489 662.2172 685.1715 720.1153 775.0451 794.5251 799.4933 821.3377 836.9928 882.9432 951.5875 969.0714 987.4825 1020.8496 1037.3350 1057.9330 1062.3433 1075.9646 1082.1259 1089.6295 1107.2593 1113.5498 1124.6238 1138.8127 1143.5456 1148.5481 1164.5331 1179.4026 1213.0226 1252.5303 1259.3497 1275.4523 1277.8483 1285.0980 1308.3500 1353.0523 1372.9263 1398.4974 1423.2941 1444.7867 1451.8251 1453.0527 1454.7750 1464.3786 1464.9275 1473.2036 1481.3664 1488.8936 1498.5476 1645.6408 2840.1880 2858.5171 2872.1723 2970.9836 2996.4361 2997.4145 3004.2331 3018.3486 3034.0788 3048.1676 3058.5731 3062.0238 3065.6865 3105.2927 3149.1613 3161.2914 3178.5646 3415.4622 3.8465 4.2198 3.5062 2.9552 2.4949 1.2045 2.1841 3.3040 2.1280 2.5444 3.1809 4.7040 3.4799 3.6546 3.4217 2.9721 3.4931 3.4702 3.0805 3.1065 2.8200 1.7876 2.5728 1.1033 1.3117 1.6669 2.4526 5.2607 1.2300 6.1323 1.3082 1.9434 2.5275 2.6167 2.0514 1.2774 1.5172 1.9069 2.5634 2.1400 1.2774 1.6953 1.6958 1.9437 1.4521 3.2979 1.5057 1.4094 1.3533 2.3760 1.3507 1.1044 1.1457 1.4356 1.4168 1.4709 1.5089 1.1971 1.0816 1.2128 1.0499 1.0863 1.0506 1.0903 1.1183 1.1188 1.0909 1.0835 9.1045 1.0714 1.0700 1.0720 1.0680 1.0844 1.0605 1.0299 1.0867 1.0883 1.0511 1.0624 1.0982 1.0979 1.1045 1.1047 1.1135 1.1147 1.0739 0.0013 0.0019 0.0031 0.0052 0.0069 0.0067 0.0145 0.0267 0.0210 0.0349 0.0667 0.1044 0.0949 0.1730 0.2419 0.2153 0.3403 0.4198 0.4647 0.6023 0.7286 0.4944 0.7861 0.3905 0.4879 0.6278 0.9748 2.1714 0.5649 3.2717 0.7238 1.1166 1.5519 1.6590 1.3528 0.8494 1.0348 1.3156 1.7932 1.5458 0.9333 1.2634 1.2958 1.4976 1.1286 2.6350 1.2340 1.2219 1.2509 2.2202 1.2946 1.0625 1.1148 1.4478 1.5282 1.6336 1.7388 1.4288 1.3302 1.5062 1.3060 1.3546 1.3274 1.3785 1.4299 1.4465 1.4249 1.4336 14.5271 5.0921 5.1514 5.2102 5.5542 5.7368 5.6140 5.4768 5.8329 5.9029 5.7538 5.8557 6.0666 6.0795 6.2751 6.4549 6.5565 6.6357 7.3809 1.0037 1.9201 0.1545 1.1099 0.1783 0.4521 0.7360 1.2403 2.6276 2.2654 7.8634 3.2636 3.4109 19.8678 6.6846 2.5887 2.8115 8.9522 7.1094 2.1685 41.3077 34.3464 28.2203 4.9053 11.7943 1.0080 4.4123 17.7253 0.2120 10.2722 5.8356 40.7040 5.1677 59.8205 4.4852 4.5892 5.0681 7.0332 6.3508 107.8981 0.1455 38.2965 56.8736 72.4931 14.6882 44.7812 8.7267 7.9939 18.9607 35.7677 5.1931 0.3799 1.1492 28.9767 40.4774 53.9978 1.8106 27.3282 25.6018 18.1140 14.2315 2.3542 12.3249 2.5497 3.3602 9.5056 1.0877 5.7616 165.2256 67.6689 107.2208 128.0222 11.2307 32.6378 14.5243 31.9628 36.3849 6.3884 34.2609 34.1558 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