Gaussian 09 GINC-KIMIK2064 CBGUSER 000289857 EM64L-G09RevD.01 13-Apr-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 274.1641999999998 0 1 AuxInfo=1/0/N:21,20,17,18,15,16,14,13,12,8,10,11,9,7,19,6,3,4,5,2,1/E:(3,4)(5,6)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,17.1,18.1,19.1/rA:34OOO1O1O1NC3CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;s4s5;s1;s1;s6s7;s8;;s9s11;s7;s11s13;s10;s10;s15;s16;s2s3s11;s17s18;s2;s8;s8;s12;s13;s14;s15;s16;s17;s18;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4117.inp" -scrdir="/scratch/" chk=000289857.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 000289857 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 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R32 R33 R34 R35 1 1 2 2 3 4 5 6 7 7 8 8 8 9 10 10 11 11 11 12 13 13 14 15 15 16 16 17 17 18 18 20 21 21 21 7 8 19 21 19 6 6 9 9 13 10 22 23 12 15 16 12 14 19 24 14 25 26 17 27 18 28 20 29 20 30 31 32 33 34 1.3476 1.4751 1.3831 1.4537 1.2089 1.2209 1.2185 1.466 1.4239 1.4138 1.504 1.1056 1.1056 1.4059 1.4045 1.3992 1.3963 1.4138 1.4756 1.1041 1.3851 1.0872 1.0975 1.3962 1.0875 1.3985 1.0978 1.4 1.0889 1.3974 1.0899 1.0887 1.0947 1.0949 1.0949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A56 7 19 4 4 5 1 1 9 1 1 1 10 10 22 6 6 7 8 8 15 12 12 14 9 9 11 7 7 14 11 11 13 10 10 17 10 10 18 15 15 20 16 16 20 2 2 3 17 17 18 2 2 2 32 32 33 1 2 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 8 21 5 9 9 9 13 13 10 22 23 22 23 23 7 12 12 15 16 16 14 19 19 11 24 24 14 25 25 13 26 26 17 27 27 18 28 28 20 29 29 20 30 30 3 11 11 18 31 31 32 33 34 33 34 34 118.6058 116.1153 124.7235 117.0769 118.1996 114.634 125.3218 120.0442 105.3539 107.961 107.9502 111.9051 111.9032 111.425 121.6991 118.9571 119.3438 117.9931 121.751 120.2559 120.1329 118.5126 121.3544 120.1667 119.3666 120.4667 119.6702 120.635 119.6948 120.6421 118.9168 120.441 119.6422 120.5815 119.7762 119.7184 120.0268 120.2548 120.2216 119.8559 119.9225 120.2231 119.5842 120.1928 121.43 110.1622 128.4077 119.9388 119.9716 120.0897 102.5027 109.5807 109.5413 112.1178 112.1188 110.6571 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 8 8 7 7 7 21 21 19 19 19 4 4 5 5 1 1 13 13 1 1 9 9 1 1 22 22 23 23 6 6 7 7 8 8 16 16 8 8 15 15 14 14 19 19 12 12 19 19 12 12 14 14 7 7 25 25 10 10 27 27 10 10 28 28 15 15 29 29 16 16 30 30 1 1 1 1 1 2 2 2 2 2 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 7 7 8 8 8 19 19 21 21 21 9 9 9 9 9 9 9 9 13 13 13 13 10 10 10 10 10 10 12 12 12 12 15 15 15 15 16 16 16 16 12 12 12 12 14 14 14 14 19 19 19 19 14 14 14 14 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 9 13 10 22 23 3 11 32 33 34 7 12 7 12 6 12 6 12 14 25 14 25 15 16 15 16 15 16 11 24 11 24 17 27 17 27 18 28 18 28 9 24 9 24 13 26 13 26 2 3 2 3 11 26 11 26 20 29 20 29 20 30 20 30 18 31 18 31 17 31 17 31 179.9976 -0.0008 179.9466 60.23 -60.3446 -0.0222 179.9838 179.6839 60.4613 -61.1102 -179.9466 0.053 0.0524 -179.948 -0.0034 179.9969 179.9951 -0.0045 -179.9976 0.0023 0.0041 -179.996 -179.9564 0.0472 -62.8866 117.117 62.9877 -117.0087 -179.9978 0.0012 0.0018 -179.9991 -179.9945 0.0065 0.002 -179.9971 179.9953 -0.0077 -0.0009 179.996 0.0014 -179.9976 -179.9977 0.0033 -0.0019 179.9971 179.9971 -0.0038 -179.9561 0.0504 0.0448 -179.9487 -0.0008 -179.9999 179.9993 0.0002 -0.0014 179.9996 179.9977 -0.0014 -0.0006 179.9992 -179.9976 0.0023 -0.0002 180.0 179.9989 -0.001 0.0012 -179.999 -179.9987 0.0012 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 173 204 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 34 34 34 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= 11628 NPrTT= 60511 LenC2= 9524 LenP2D= 30569. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 4.14D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 173 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00657 0.00702 0.00762 0.00962 0.01087 0.01524 0.01566 0.01727 0.01847 0.01916 0.01958 0.01999 0.02060 0.02065 0.02085 0.02085 0.02091 0.02102 0.02104 0.02109 0.02112 0.02117 0.02121 0.02154 0.02385 0.05921 0.06489 0.07160 0.09664 0.10154 0.10631 0.11271 0.13736 0.15519 0.15890 0.16000 0.16000 0.16000 0.16000 0.16001 0.16006 0.16014 0.16024 0.16100 0.18940 0.20917 0.22000 0.22017 0.22801 0.23307 0.23880 0.24329 0.24958 0.25000 0.25000 0.25002 0.25004 0.25170 0.25508 0.28071 0.30952 0.33063 0.33074 0.33271 0.33597 0.33955 0.34118 0.34188 0.34253 0.34275 0.34744 0.34821 0.34940 0.34963 0.35098 0.35156 0.36448 0.38576 0.39680 0.41182 0.41642 0.42202 0.42542 0.44072 0.45072 0.45465 0.45727 0.45907 0.46091 0.47491 0.48273 0.53774 0.60230 0.72018 0.95392 0.99477 RFO step: Lambda=-2.97558880D-07. 1 2 3 0.00177820 0.00000159 0.00000000 0.00000113 0.00000014 0.00000014 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 R32 R33 R34 R35 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 A56 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 2.59812 2.79165 2.64455 2.80098 2.37041 2.44687 2.43558 2.80817 2.71431 2.69261 2.87126 2.09698 2.09692 2.66212 2.67911 2.67426 2.66456 2.68144 2.81431 2.06660 2.64906 2.06457 2.06590 2.66743 2.07522 2.67294 2.06640 2.67362 2.07047 2.67017 2.07041 2.07047 2.07640 2.08399 2.08397 2.08782 2.01205 2.14874 2.04371 2.09074 2.07811 2.14744 2.05764 1.88126 1.90407 1.90489 1.93801 1.93737 1.89776 2.14916 2.03189 2.10214 2.06675 2.12643 2.09001 2.07934 2.06470 2.13915 2.10918 2.07750 2.09651 2.11493 2.09044 2.07782 2.10314 2.07881 2.10123 2.09979 2.09751 2.08588 2.08923 2.08353 2.11042 2.09473 2.09138 2.09707 2.10473 2.08374 2.09472 2.14536 1.94926 2.18857 2.08789 2.09649 2.09881 1.82930 1.92304 1.92338 1.94145 1.94153 1.90440 3.14031 0.00012 -3.13780 1.03932 -1.03204 0.00213 -3.13944 -3.13925 1.05372 -1.04877 -3.13470 0.00768 0.00763 -3.13317 0.00344 -3.13898 -3.13948 0.00129 3.13952 -0.00164 -0.00069 3.14134 3.13533 -0.00587 -1.06322 2.07876 1.05008 -2.09113 3.13982 -0.00115 -0.00100 3.14121 -3.14103 0.00014 0.00018 3.14136 3.14099 -0.00024 -0.00021 -3.14144 0.00009 3.14105 -3.14067 0.00030 0.00052 -3.14120 3.14124 -0.00048 -3.13979 0.00182 0.00267 -3.13891 -0.00021 3.14151 3.14095 -0.00052 0.00003 3.14130 -3.14115 0.00012 0.00004 -3.14153 3.14126 -0.00031 -0.00020 3.14140 -3.14147 0.00013 0.00017 -3.14144 -3.14145 0.00013 0.00000 0.00006 0.00001 -0.00004 0.00010 0.00012 0.00008 0.00012 0.00003 -0.00003 -0.00001 -0.00002 -0.00002 -0.00009 0.00000 -0.00003 -0.00004 0.00003 0.00004 0.00005 -0.00002 0.00003 0.00001 -0.00001 0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00003 0.00002 -0.00008 -0.00012 -0.00001 -0.00003 0.00004 0.00011 -0.00011 0.00000 -0.00007 0.00002 0.00003 0.00001 0.00001 0.00000 0.00014 -0.00011 -0.00003 -0.00002 0.00001 0.00002 0.00001 -0.00004 0.00003 0.00004 -0.00003 -0.00001 0.00003 -0.00005 0.00002 -0.00005 0.00003 0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00005 -0.00005 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -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 0.00001 0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00003 0.00006 -0.00005 0.00006 0.00004 0.00005 0.00024 -0.00007 -0.00005 -0.00003 -0.00001 -0.00001 -0.00011 0.00001 -0.00002 0.00003 0.00004 -0.00001 0.00003 0.00002 0.00005 0.00000 0.00000 0.00002 0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00003 0.00003 -0.00029 -0.00017 0.00016 -0.00011 -0.00006 0.00012 -0.00010 -0.00002 -0.00017 0.00004 0.00002 0.00004 0.00005 0.00001 0.00003 -0.00011 0.00008 -0.00002 0.00000 0.00002 0.00000 -0.00005 0.00005 -0.00004 0.00000 0.00003 0.00001 -0.00008 0.00006 -0.00003 0.00004 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00003 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00004 -0.00005 0.00001 0.00000 0.00000 0.00000 0.00004 0.00002 0.00002 -0.00003 -0.00003 -0.00002 0.00002 0.00003 0.00004 0.00006 0.00002 -0.00005 0.00008 -0.00007 -0.00008 -0.00008 -0.00032 -0.00032 0.00019 0.00020 -0.00001 -0.00002 -0.00002 -0.00003 0.00001 0.00002 0.00002 0.00003 0.00003 0.00004 0.00000 0.00001 0.00008 0.00008 0.00001 0.00000 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00009 0.00004 -0.00010 0.00004 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00014 -0.00005 -0.00003 0.00003 0.00007 0.00000 -0.00001 0.00014 0.00003 0.00003 -0.00004 -0.00005 -0.00002 0.00000 -0.00003 -0.00014 0.00004 0.00018 0.00009 -0.00004 0.00001 0.00001 0.00000 0.00003 0.00000 0.00000 0.00000 0.00002 0.00002 0.00001 0.00001 0.00002 0.00005 0.00004 0.00025 -0.00026 -0.00013 0.00013 0.00000 0.00008 -0.00013 0.00005 -0.00010 0.00000 0.00013 -0.00009 -0.00006 0.00012 0.00033 -0.00004 -0.00029 -0.00007 0.00005 0.00002 0.00003 -0.00011 0.00008 0.00025 -0.00019 -0.00007 0.00014 -0.00018 0.00003 -0.00019 0.00006 0.00013 -0.00001 0.00002 -0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00002 -0.00001 0.00001 0.00000 0.00017 -0.00016 -0.00001 0.00000 0.00000 0.00000 0.00006 -0.00004 0.00003 -0.00008 -0.00001 0.00004 -0.00053 -0.00035 -0.00104 -0.00087 -0.00109 0.00000 0.00002 0.00125 0.00133 0.00128 0.00282 0.00276 0.00270 0.00265 0.00021 0.00027 0.00004 0.00009 -0.00017 -0.00021 0.00001 -0.00003 -0.00124 -0.00141 -0.00136 -0.00153 -0.00131 -0.00148 -0.00009 -0.00008 -0.00014 -0.00014 -0.00018 -0.00020 -0.00001 -0.00003 0.00017 0.00018 -0.00001 0.00000 0.00009 0.00008 0.00013 0.00012 0.00002 0.00000 -0.00003 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-0.00081 -0.00108 -0.00006 0.00010 0.00117 0.00125 0.00121 0.00249 0.00244 0.00290 0.00284 0.00019 0.00025 0.00001 0.00007 -0.00016 -0.00019 0.00003 0.00000 -0.00121 -0.00138 -0.00136 -0.00153 -0.00123 -0.00140 -0.00008 -0.00008 -0.00013 -0.00013 -0.00017 -0.00020 0.00000 -0.00003 0.00016 0.00017 -0.00001 0.00000 0.00009 0.00009 0.00013 0.00013 0.00001 -0.00001 -0.00003 -0.00005 -0.00003 0.00014 0.00001 0.00018 -0.00007 -0.00005 -0.00004 -0.00002 0.00001 -0.00002 0.00004 0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00001 0.00000 2.59814 2.79181 2.64456 2.80089 2.37050 2.44699 2.43564 2.80840 2.71437 2.69259 2.87125 2.09692 2.09685 2.66199 2.67912 2.67421 2.66445 2.68152 2.81448 2.06673 2.64904 2.06463 2.06591 2.66743 2.07528 2.67295 2.06641 2.67364 2.07050 2.67020 2.07043 2.07049 2.07643 2.08407 2.08404 2.08779 2.01163 2.14878 2.04373 2.09068 2.07831 2.14721 2.05767 1.88099 1.90411 1.90504 1.93796 1.93737 1.89788 2.14952 2.03173 2.10194 2.06666 2.12647 2.09005 2.07937 2.06454 2.13927 2.10939 2.07732 2.09647 2.11509 2.09018 2.07792 2.10292 2.07891 2.10135 2.09976 2.09754 2.08588 2.08922 2.08350 2.11046 2.09473 2.09135 2.09710 2.10472 2.08374 2.09473 2.14557 1.94904 2.18857 2.08789 2.09649 2.09881 1.82940 1.92303 1.92343 1.94134 1.94149 1.90442 3.13980 -0.00020 -3.13880 1.03851 -1.03312 0.00207 -3.13934 -3.13808 1.05497 -1.04756 -3.13221 0.01012 0.01053 -3.13032 0.00363 -3.13873 -3.13947 0.00135 3.13936 -0.00182 -0.00066 3.14135 3.13412 -0.00725 -1.06458 2.07723 1.04885 -2.09253 3.13974 -0.00123 -0.00113 3.14108 -3.14120 -0.00006 0.00018 3.14132 3.14115 -0.00007 -0.00022 -3.14144 0.00017 3.14114 -3.14054 0.00042 0.00053 -3.14121 3.14121 -0.00053 -3.13982 0.00196 0.00268 -3.13873 -0.00027 3.14146 3.14091 -0.00054 0.00004 3.14128 -3.14111 0.00014 0.00006 -3.14152 3.14127 -0.00030 -0.00020 3.14140 -3.14145 0.00015 0.00015 -3.14144 -3.14145 0.00013 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000139 0.000033 0.008480 0.001778 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.669199e-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 R32 R33 R34 R35 1 1 2 2 3 4 5 6 7 7 8 8 8 9 10 10 11 11 11 12 13 13 14 15 15 16 16 17 17 18 18 20 21 21 21 7 8 19 21 19 6 6 9 9 13 10 22 23 12 15 16 12 14 19 24 14 25 26 17 27 18 28 20 29 20 30 31 32 33 34 1.3749 1.4773 1.3994 1.4822 1.2544 1.2948 1.2889 1.486 1.4363 1.4249 1.5194 1.1097 1.1096 1.4087 1.4177 1.4152 1.41 1.419 1.4893 1.0936 1.4018 1.0925 1.0932 1.4115 1.0982 1.4145 1.0935 1.4148 1.0956 1.413 1.0956 1.0956 1.0988 1.1028 1.1028 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A56 7 19 4 4 5 1 1 9 1 1 1 10 10 22 6 6 7 8 8 15 12 12 14 9 9 11 7 7 14 11 11 13 10 10 17 10 10 18 15 15 20 16 16 20 2 2 3 17 17 18 2 2 2 32 32 33 1 2 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 8 21 5 9 9 9 13 13 10 22 23 22 23 23 7 12 12 15 16 16 14 19 19 11 24 24 14 25 25 13 26 26 17 27 27 18 28 28 20 29 29 20 30 30 3 11 11 18 31 31 32 33 34 33 34 34 119.6233 115.2822 123.1136 117.096 119.7904 119.0669 123.039 117.8941 107.7881 109.0954 109.1423 111.0399 111.0031 108.7334 123.1376 116.4185 120.4439 118.4162 121.8353 119.7485 119.1374 118.2984 122.5642 120.8469 119.0322 120.1209 121.1764 119.7734 119.0503 120.5013 119.1069 120.3918 120.309 120.1787 119.5123 119.7043 119.3777 120.9181 120.0191 119.8275 120.1535 120.592 119.3893 120.0186 122.9202 111.6842 125.3956 119.6271 120.1199 120.253 104.8112 110.1823 110.2013 111.2366 111.2416 109.1141 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-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 = -0.0001|-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 = -0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 8 8 7 7 7 21 21 19 19 19 4 4 5 5 1 1 13 13 1 1 9 9 1 1 22 22 23 23 6 6 7 7 8 8 16 16 8 8 15 15 14 14 19 19 12 12 19 19 12 12 14 14 7 7 25 25 10 10 27 27 10 10 28 28 15 15 29 29 16 16 30 1 1 1 1 1 2 2 2 2 2 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 7 7 8 8 8 19 19 21 21 21 9 9 9 9 9 9 9 9 13 13 13 13 10 10 10 10 10 10 12 12 12 12 15 15 15 15 16 16 16 16 12 12 12 12 14 14 14 14 19 19 19 19 14 14 14 14 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 9 13 10 22 23 3 11 32 33 34 7 12 7 12 6 12 6 12 14 25 14 25 15 16 15 16 15 16 11 24 11 24 17 27 17 27 18 28 18 28 9 24 9 24 13 26 13 26 2 3 2 3 11 26 11 26 20 29 20 29 20 30 20 30 18 31 18 31 17 31 17 179.9266 0.0069 -179.7826 59.5489 -59.1315 0.1222 -179.8767 -179.8659 60.3737 -60.0899 -179.6053 0.4401 0.4373 -179.5173 0.197 -179.8501 -179.8792 0.0737 179.8811 -0.0937 -0.0394 179.9857 179.6414 -0.3365 -60.9179 119.1042 60.165 -119.8129 179.8985 -0.0661 -0.0575 179.978 -179.9679 0.0081 0.0104 179.9864 179.9653 -0.0137 -0.0123 -179.9913 0.0049 179.9691 -179.9472 0.017 0.0298 -179.9773 179.9798 -0.0274 -179.8969 0.1042 0.1527 -179.8461 -0.0118 179.9954 179.9632 -0.0296 0.0015 179.9833 -179.9746 0.0071 0.0023 -179.9964 179.981 -0.0176 -0.0115 179.9891 -179.9932 0.0074 0.0096 -179.991 -179.9918 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 274.1641999999998 AuxInfo=1/0/N:21,20,17,18,15,16,14,13,12,8,10,11,9,7,19,6,3,4,5,2,1/E:(3,4)(5,6)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,17.1,18.1,19.1/rA:34OOO1O1O1NC3CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;s4s5;s1;s1;s6s7;s8;;s9s11;s7;s11s13;s10;s10;s15;s16;s2s3s11;s17s18;s2;s8;s8;s12;s13;s14;s15;s16;s17;s18;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.277302 0.000000 6.415197 2.262308 0.000000 3.973612 6.285951 4.998615 0.000000 2.399812 7.078095 6.403342 2.161071 0.000000 2.756024 6.084651 5.229105 1.220921 1.218502 0.000000 1.347612 4.944003 5.111699 3.599454 2.793377 2.523953 0.000000 1.475077 6.948084 7.477884 5.447335 3.745306 4.228222 2.428040 0.000000 2.333071 4.772535 4.310370 2.295472 2.306962 1.465985 1.423907 3.703133 0.000000 2.369087 8.396203 8.754927 5.974350 3.944983 4.783799 3.643856 1.503965 4.684096 0.000000 4.149056 2.344637 2.419813 4.101969 4.733510 3.759854 2.805494 5.091515 2.428751 6.426594 0.000000 3.627380 3.638035 2.906675 2.706161 3.566497 2.474100 2.442517 4.868867 1.405851 5.996335 1.396273 0.000000 2.453149 4.074391 4.844295 4.753533 4.204295 3.811609 1.413786 2.874741 2.458066 4.339936 2.431707 2.820679 0.000000 3.686460 2.689521 3.662996 4.943274 4.982657 4.278284 2.419894 4.258680 2.812464 5.713911 1.413755 2.435199 1.385079 0.000000 3.689332 9.397486 9.964291 7.378797 5.335767 6.187386 4.875648 2.493477 6.022280 1.404500 7.584587 7.288461 5.329796 6.712759 0.000000 2.641110 8.918236 8.927768 5.393313 3.238205 4.310071 3.979590 2.536629 4.646751 1.399219 6.755680 6.045271 5.018125 6.313254 2.431217 0.000000 4.785686 10.727831 11.173857 8.151484 6.015303 7.017827 6.062159 3.782134 7.081118 2.421108 8.831494 8.412119 6.653443 8.038431 1.396213 2.800061 0.000000 4.038374 10.314416 10.266025 6.419177 4.275732 5.444018 5.372845 3.812428 5.962098 2.419480 8.135643 7.367556 6.409549 7.711377 2.800201 1.398534 2.421866 0.000000 5.623484 1.383063 1.208900 5.000410 6.023153 4.940955 4.281006 6.544276 3.767068 7.898492 1.475647 2.468642 3.788037 2.519379 9.037279 8.221459 10.298614 9.595650 0.000000 4.926947 11.143234 11.311890 7.737079 5.578201 6.705121 6.271086 4.299018 7.057980 2.795576 9.075666 8.448837 7.115949 8.476737 2.424320 2.424031 1.400033 1.397359 10.550399 0.000000 7.720058 1.453745 2.667450 7.390378 8.395829 7.340606 6.381213 8.399463 6.107473 9.849891 3.694327 4.866563 5.524933 4.140951 10.842095 10.359641 12.177652 11.754028 2.407551 12.595732 0.000000 2.098562 6.777934 7.486744 5.900677 4.351886 4.711954 2.706992 1.105586 4.027070 2.173681 5.098728 5.050684 2.818965 4.141825 2.839834 3.258447 4.155203 4.452454 6.497278 4.812937 8.207880 0.000000 2.098435 6.779173 7.488002 5.900060 4.351543 4.711634 2.707628 1.105603 4.027362 2.173669 5.099850 5.051324 2.820434 4.143304 2.840516 3.257806 4.155624 4.451955 6.498498 4.812868 8.209081 1.826931 0.000000 4.503875 4.031466 2.627645 2.382743 3.887382 2.676311 3.442596 5.838009 2.172043 6.854868 2.175287 1.104082 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176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 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 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.13233 0.85924 0.95094 0.89652 1.02290 1.19909 1.22086 0.19415 0.36456 0.39088 1.13233 0.85935 0.94605 0.88309 1.04005 1.18555 1.21810 0.22811 0.38007 0.42139 1.13244 0.85922 0.97258 0.83895 1.23084 1.10867 1.07265 0.34073 0.32221 0.33289 1.13259 0.85894 0.98131 0.90662 1.24476 1.05955 1.04790 0.34943 0.29188 0.30916 1.13258 0.85889 0.98004 0.91212 0.92361 1.25530 1.17821 0.14739 0.39455 0.38033 1.15947 0.83054 0.89880 0.56081 0.98550 1.00604 1.00041 0.08163 0.21221 0.23751 1.17440 0.81388 0.78260 0.26015 0.79748 0.89903 0.86108 -0.04277 0.05219 0.09341 1.17438 0.81401 0.74697 0.67913 0.86598 0.85031 0.88808 0.09715 0.13476 0.15172 1.17425 0.81386 0.75438 0.39838 0.91413 0.84154 0.85836 -0.12006 0.06677 0.12467 1.17434 0.81391 0.75469 0.39996 0.88605 0.87867 0.84749 -0.14654 -0.03812 0.05435 1.17426 0.81390 0.75142 0.44835 0.89629 0.88671 0.86364 -0.05915 -0.08327 0.03064 1.17437 0.81389 0.75353 0.61087 0.92157 0.87433 0.81929 0.16956 0.18222 0.18544 1.17426 0.81408 0.74680 0.52207 0.93330 0.87748 0.85443 -0.01071 0.17351 0.21520 1.17440 0.81389 0.75507 0.59412 0.93926 0.86019 0.80700 0.04670 0.16857 0.17738 1.17434 0.81407 0.74958 0.53131 0.92575 0.87302 0.83838 0.04370 0.21467 0.22542 1.17435 0.81390 0.75162 0.58844 0.95220 0.85774 0.81857 0.08371 0.17875 0.19931 1.17438 0.81413 0.75543 0.50844 0.93029 0.86424 0.82715 0.06305 0.12568 0.17160 1.17439 0.81409 0.75585 0.51434 0.92458 0.86895 0.82633 -0.02350 0.17994 0.19857 1.17450 0.81381 0.80305 0.19632 0.93179 0.78958 0.77761 0.07923 0.12612 0.14078 1.17439 0.81414 0.75619 0.51604 0.94419 0.85548 0.82032 0.14262 0.07967 0.13569 1.17434 0.81429 0.75412 0.66216 0.67871 0.98266 0.98496 0.05049 0.19788 0.19952 0.51282 0.25484 0.51281 0.25476 0.49709 0.18596 0.51696 0.21434 0.50780 0.21010 0.52098 0.24962 0.50623 0.15884 0.51957 0.25035 0.51819 0.24538 0.51921 0.24808 0.51532 0.25404 0.51309 0.24414 0.51317 0.24422 -0.4423 5.5419 4.4282 7.1076 -105.2761 -122.2549 -124.0190 -7.8226 -5.5462 -0.7912 11.9072 -5.0715 -6.8357 -7.8226 -5.5462 -0.7912 -14.5422 2.9214 40.4694 6.3902 60.6772 63.7460 3.7538 15.7724 40.0305 23.4143 -8644.5666 -1100.7980 -776.2286 -431.9560 -468.1990 -13.3343 -397.9605 -200.3735 -396.7183 -1808.0090 -1842.6634 -330.2248 -38.0285 -69.0194 -4.8318 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 0 0 0 274.1641999999998 AuxInfo=1/0/N:21,20,17,18,15,16,14,13,12,8,10,11,9,7,19,6,3,4,5,2,1/E:(3,4)(5,6)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,17.1,18.1,19.1/rA:34OOO1O1O1NC3CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;s4s5;s1;s1;s6s7;s8;;s9s11;s7;s11s13;s10;s10;s15;s16;s2s3s11;s17s18;s2;s8;s8;s12;s13;s14;s15;s16;s17;s18;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.412358 0.000000 6.498464 2.332357 0.000000 4.205294 6.297241 4.860989 0.000000 2.616526 7.236497 6.424521 2.271809 0.000000 2.916949 6.135468 5.160642 1.294830 1.288854 0.000000 1.374864 5.061679 5.157025 3.705845 2.912772 2.570009 0.000000 1.477275 7.057202 7.548361 5.682481 3.984784 4.393935 2.465861 0.000000 2.423256 4.842263 4.300834 2.374377 2.402605 1.486019 1.436349 3.782321 0.000000 2.421230 8.541326 8.878246 6.326684 4.266353 5.048619 3.721503 1.519404 4.834053 0.000000 4.233980 2.390916 2.440371 4.114171 4.846854 3.776096 2.859647 5.151547 2.451468 6.538170 0.000000 3.712108 3.689965 2.892564 2.704781 3.639338 2.460813 2.469446 4.935303 1.408735 6.130810 1.410026 0.000000 2.461023 4.173886 4.887595 4.823801 4.330693 3.842812 1.424869 2.883321 2.451187 4.374655 2.449029 2.817114 0.000000 3.733946 2.772064 3.714718 4.987099 5.113256 4.307260 2.462393 4.285142 2.823407 5.772795 1.418958 2.439259 1.401823 0.000000 3.746899 9.508645 10.070804 7.742704 5.675004 6.461796 4.954319 2.523623 6.169199 1.417723 7.673850 7.411550 5.354590 6.747190 0.000000 2.724861 9.136032 9.120456 5.830411 3.591441 4.642366 4.091829 2.565078 4.857790 1.415158 6.939122 6.252218 5.095090 6.432938 2.450233 0.000000 4.872692 10.872906 11.323835 8.590195 6.394546 7.351367 6.170266 3.829886 7.274227 2.454023 8.961862 8.584053 6.703798 8.103551 1.411542 2.832287 0.000000 4.138644 10.550365 10.490629 6.920272 4.648764 5.820384 5.502750 3.854784 6.203424 2.446858 8.343372 7.608244 6.498683 7.844785 2.819520 1.414457 2.444343 0.000000 5.722095 1.399438 1.254366 4.968846 6.123894 4.944765 4.348321 6.617094 3.796104 8.021880 1.489267 2.489391 3.829253 2.550726 9.134191 8.421490 10.437536 9.822232 0.000000 5.032520 11.347796 11.516637 8.233644 5.967652 7.080662 6.402410 4.353709 7.292075 2.834832 9.260323 8.673179 7.196437 8.588088 2.447936 2.455915 1.414819 1.412993 10.749562 0.000000 7.876714 1.482213 2.729332 7.363466 8.542539 7.377986 6.516844 8.539013 6.181126 10.023369 3.753836 4.919276 5.655734 4.253969 10.984615 10.601562 12.352525 12.015205 2.434569 12.827881 0.000000 2.118084 6.879179 7.560427 6.132476 4.596795 4.878670 2.758170 1.109673 4.110172 2.179587 5.154769 5.118001 2.832036 4.163507 2.844790 3.290552 4.179780 4.492444 6.565177 4.854246 8.342964 0.000000 2.118658 6.871354 7.555173 6.130617 4.604433 4.879883 2.756044 1.109641 4.108358 2.179099 5.148986 5.114018 2.826813 4.157188 2.839006 3.294189 4.175188 4.494466 6.558912 4.852882 8.335713 1.803775 0.000000 4.583379 4.060089 2.582092 2.314254 3.913241 2.627472 3.453990 5.900341 2.162358 6.996398 2.175262 1.093598 3.910682 3.434627 8.325860 6.954719 9.434730 8.253286 2.689759 9.405897 5.054370 6.122660 6.119068 0.000000 2.724639 4.799416 5.838126 5.814714 5.029495 4.744136 2.184006 2.540781 3.447426 4.049774 3.431936 3.909524 1.092522 2.155471 4.787186 5.032335 6.186443 6.377212 4.703734 6.871516 6.252728 2.306083 2.300258 5.003115 0.000000 4.626827 2.409199 4.021492 6.047161 6.191817 5.399980 3.453154 4.930024 3.916585 6.448201 2.172042 3.425970 2.170456 1.093228 7.269585 7.256756 8.663878 8.653680 2.768637 9.283014 3.808186 4.677454 4.670413 4.333909 2.485431 0.000000 4.146311 9.312018 10.124684 8.309609 6.379829 7.015041 5.165890 2.720479 6.502676 2.186593 7.689344 7.628287 5.269664 6.609522 1.098162 3.447165 2.173845 3.917664 9.098866 3.439886 10.765137 2.779441 2.769702 8.614568 4.513429 6.976073 0.000000 2.316745 8.612287 8.363327 4.784050 2.523794 3.641896 3.567624 2.773706 4.062692 2.171786 6.317193 5.471400 4.777183 6.014460 3.437746 1.093491 3.925739 2.187654 7.771250 3.450624 10.048536 3.533713 3.540368 6.073177 4.950739 6.939418 4.346406 0.000000 5.859587 11.656935 12.242987 9.668160 7.484299 8.420024 7.112735 4.698212 8.278032 3.444949 9.848975 9.556592 7.519099 8.905286 2.175169 3.927923 1.095645 3.439291 11.308572 2.181622 13.127863 4.930578 4.924165 10.440286 6.894313 9.378701 2.497476 5.021359 0.000000 4.751924 11.118663 10.844064 6.886438 4.662204 5.919917 6.061974 4.735212 6.547875 3.436479 8.831183 7.952818 7.192910 8.484454 3.915128 2.173032 3.438645 1.095616 10.283024 2.178507 12.560105 5.398371 5.401911 8.476724 7.197946 9.363204 5.013277 2.514024 4.347220 0.000000 6.095186 12.435759 12.558873 9.100260 6.829108 7.997235 7.468763 5.449311 8.306133 3.930477 10.328357 9.698829 8.289326 9.679109 3.441174 3.448385 2.181263 2.181044 11.816992 1.095646 13.914921 5.928176 5.926649 10.394191 7.964689 10.378651 4.344100 4.357250 2.514988 2.513118 0.000000 8.364680 2.058384 3.795662 8.284038 9.294871 8.186563 7.043116 8.861994 6.899652 10.373165 4.448803 5.732512 6.011980 4.641699 11.226163 11.073682 12.620011 12.486165 3.315306 13.203483 1.098783 8.593311 8.584625 5.997713 6.440356 3.956689 10.901701 10.609360 13.328029 13.103263 14.297792 0.000000 8.249281 2.130967 2.713524 7.411225 8.729987 7.534515 6.887667 8.988235 6.431809 10.447699 4.100791 5.125398 6.131475 4.754433 11.452639 10.958015 12.802202 12.364019 2.725988 13.223739 1.102802 8.730892 8.908319 5.123010 6.787723 4.417800 11.277222 10.356605 13.603527 12.863838 14.302617 1.816957 0.000000 8.251179 2.131197 2.708440 7.406859 8.732032 7.533815 6.889757 8.991243 6.431871 10.449226 4.101135 5.124039 6.135289 4.758063 11.453513 10.958985 12.802080 12.363935 2.724208 13.223183 1.102791 8.918538 8.728563 5.119441 6.792809 4.423328 11.278434 10.358053 13.603043 12.863433 14.301453 1.817001 1.796882 0.000000 0.7272642 0.1244914 0.1064428 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= 221 222 222 222 223 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 11628 NPrTT= 60511 LenC2= 9456 LenP2D= 30155. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 4.40D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 221 222 222 222 223 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1008.44515224291 -1008.46161283372 -0.016460590808 -1006.03967540710 2.421937426616 -1008.57893523274 -2.539259825640 -1008.40211672897 0.176818503769 -1008.85677059127 -0.454653862301 -1008.88417796364 -0.027407372366 -1008.89297877312 -0.008800809479 -1008.89420323445 -0.001224461328 -1008.89434689796 -0.000143663517 -1008.89437300081 -0.000026102849 -1008.89438172578 -0.000008724972 -1008.89437994588 0.000001779908 -1008.89438203844 -0.000002092565 -1008.89438213846 -0.000000100020 -1008.89438221013 -0.000000071672 -1008.89438222364 -0.000000013506 -1008.89438222394 -0.000000000297 -1008.89438222397 -0.000000000034 -1008.89438222399 -0.000000000018 -1008.89438222 20 1.005599840887e+03 -5.474752112108e+03 1.901910616348e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907007. IVT= 188538 IEndB= 188538 NGot= 402653184 MDV= 11402086 LenX= 11402086 LenY= 11345949 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.74030467e-01 2.18036241e+00 1.74218661e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.015999085 0.013649076 0.011574278 0.009821975 0.012177759 0.010131570 -0.033291709 -0.047774473 -0.039533190 -0.054520820 -0.063336343 -0.052972577 0.095533789 -0.008258436 -0.002939302 -0.035485988 0.047614215 0.036864263 -0.004706889 -0.008018285 -0.006591641 -0.003202820 -0.006331895 -0.005252662 -0.020073916 0.012192426 0.009016849 -0.004351317 0.007325582 0.005699944 -0.002413812 0.001731575 0.001318436 0.003557111 -0.013564095 -0.010771266 0.007145509 0.001276419 0.001293768 -0.011266484 0.006108368 0.004472704 -0.000908387 0.001940528 0.001538090 -0.010470726 -0.011026460 -0.009265608 0.007934593 0.005861846 0.005014299 0.003100740 -0.006293385 -0.004960041 0.028543852 0.035086018 0.029159882 0.010781532 -0.002227433 -0.001366995 -0.000959980 0.004520940 0.003659302 0.000342457 0.003829923 0.002486047 0.000309669 0.003253623 0.003267338 0.002718037 0.004446423 0.003663301 0.002239018 0.002121991 0.001773304 0.001408080 -0.002526664 -0.001978875 -0.002038075 0.005178151 0.004090278 0.002833486 0.003350665 0.002845436 0.003396524 0.002563572 0.002179064 0.001004013 -0.002838339 -0.002240031 0.004827480 -0.000899771 -0.000525458 -0.006861111 0.001625838 0.001024226 -0.005527746 -0.003212348 0.000937777 -0.005417170 0.000452990 -0.003612510 0.095533789 0.018581431 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1008.91963210046 -1008.91970231956 -0.000070219105 -1008.91970251929 -0.000000199728 -1008.91970220204 0.000000317253 -1008.91970260991 -0.000000407871 -1008.91970275470 -0.000000144793 -1008.91970275609 -0.000000001385 -1008.91970275639 -0.000000000300 -1008.91970275641 -0.000000000027 -1008.91970275642 -0.000000000012 -1008.91970276 10 1.004265636609e+03 -5.411673384040e+03 1.871227134197e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907007. IVT= 188538 IEndB= 188538 NGot= 402653184 MDV= 11402086 LenX= 11402086 LenY= 11345949 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.831776 -18.820412 -18.797414 -18.794880 -18.770911 -14.211733 -10.042167 -10.020291 -9.987118 -9.986623 -9.960811 -9.950682 -9.949910 -9.946979 -9.945813 -9.928509 -9.915542 -9.913241 -9.910145 -9.908786 -9.904734 -1.107575 -1.019647 -1.015764 -0.949675 -0.941774 -0.828205 -0.786646 -0.757650 -0.734628 -0.712343 -0.679482 -0.674144 -0.657215 -0.639132 -0.591758 -0.577455 -0.554943 -0.536299 -0.522703 -0.509897 -0.488775 -0.476025 -0.469860 -0.465726 -0.460322 -0.451073 -0.436659 -0.435384 -0.425793 -0.414030 -0.410027 -0.408227 -0.396269 -0.385141 -0.383704 -0.376719 -0.374847 -0.365876 -0.356924 -0.326812 -0.324071 -0.316172 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0.788906 0.803394 0.804929 0.825392 0.832048 0.834175 0.847973 0.850647 0.888424 0.904478 0.915332 0.927350 0.944104 0.968258 0.984661 0.993479 1.005675 1.020111 1.034750 1.051256 1.062200 1.062382 1.087436 1.096784 1.110325 1.120521 1.152683 1.178790 1.199246 1.206128 1.254722 1.281718 1.302365 1.341595 1.375910 1.416894 1.446140 1.511727 1.605673 1.651263 1.728110 1.747517 1.820719 22.227254 22.329789 22.472668 22.496736 22.512236 22.533671 22.551176 22.581709 22.593026 22.639223 22.655948 22.678514 22.694241 22.753132 22.776806 31.342703 41.461178 41.495664 41.529945 41.542336 41.571100 29.114943 29.116105 29.116305 29.116731 29.117041 22.047194 15.956018 15.956292 15.953736 15.957667 15.958491 15.952842 15.954096 15.952766 15.953753 15.954738 15.955063 15.956038 15.956128 15.955841 15.954245 2.491718 2.485990 2.542964 2.821801 2.816610 1.614425 1.509730 1.789503 1.712480 1.661919 1.610075 1.716725 1.894866 1.754692 1.703479 1.608880 1.492083 1.551721 2.019903 1.688337 1.806569 1.603308 1.602966 1.476431 1.630135 1.244239 2.239264 1.306248 1.360578 1.685862 1.753775 1.667414 1.504081 1.144908 1.470412 1.287634 1.569825 1.392165 1.527376 1.100372 2.044798 2.049188 1.492281 1.476390 1.573131 1.593321 2.131813 2.320324 2.418277 2.461440 1.706303 2.639174 1.211510 1.197371 2.435018 1.946664 1.760400 1.388380 1.407500 2.171205 2.289338 2.092076 2.503265 1.523259 1.462136 1.860848 1.724334 1.417056 1.459129 1.416566 1.390015 1.673544 1.853060 1.309058 2.073715 1.516715 2.121592 1.092372 1.966976 1.739527 1.712109 1.652857 1.456720 1.926169 1.185009 2.130554 1.940061 1.112612 1.287746 1.557108 1.382260 1.235579 1.839543 1.518208 1.754618 1.805130 1.295181 1.497615 1.618273 1.284516 1.369914 1.912138 2.077847 1.600536 1.331467 2.077628 2.337956 2.118014 1.408948 1.921725 1.908359 1.624066 1.533586 1.707371 1.808970 2.032318 1.735310 1.531595 2.113119 2.176186 1.582235 2.615961 2.256141 2.198032 1.491703 2.068020 1.550572 1.919143 1.559931 2.137110 2.352821 2.804043 2.562205 1.924318 2.534202 3.020898 2.378583 2.325197 2.486774 2.872580 2.173273 2.152215 2.061807 2.655270 2.420420 2.614256 2.685839 2.709722 2.550852 2.310744 2.396996 2.523160 2.701220 2.557109 2.545337 2.779032 2.710641 2.488167 2.901916 2.671294 2.930233 2.777184 2.921801 2.766394 2.943184 2.909933 2.899869 2.760855 2.962243 2.505516 2.863464 2.556877 2.768655 2.838373 2.889234 2.993584 2.874699 2.862829 2.712597 2.981912 3.041773 2.853739 2.783173 2.769675 2.882970 3.941830 2.982230 3.051246 3.141709 4.738265 5.047841 5.404754 5.312603 5.429978 57.410614 57.407301 57.410085 57.391014 57.408402 57.403952 57.406096 57.404193 57.400652 57.390591 57.389668 57.396043 57.400524 57.384020 57.381283 80.066348 105.850611 105.848775 105.841711 105.840383 105.839235 1.004265636609D+03 PT3152.700S 2018-04-13T02:02:51.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 O O O O O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.231465 -0.294081 -0.211153 -0.182131 -0.163028 0.027083 0.308539 -0.402497 0.173720 0.375214 0.277210 -0.505068 -0.300421 -0.336583 -0.390230 -0.418611 -0.234393 -0.233532 0.167215 -0.238731 -0.499140 0.232340 0.232433 0.316945 0.268692 0.282092 0.229399 0.334927 0.230079 0.236434 0.232712 0.230638 0.242774 0.242618 0.00000 -14.21173 -10.04217 -10.02029 -9.98712 -9.98662 -9.96081 -9.95068 -9.94991 -9.94698 -9.94581 -9.92851 -9.91554 -9.91324 -9.91015 -9.90879 -9.90473 -1.10758 -1.01965 -1.01576 -0.94967 -0.94177 -0.82820 -0.78665 -0.75765 -0.73463 -0.71234 -0.67948 -0.67414 -0.65721 -0.63913 -0.59176 -0.57745 -0.55494 -0.53630 -0.52270 -0.50990 -0.48878 -0.47603 -0.46986 -0.46573 -0.46032 -0.45107 -0.43666 -0.43538 -0.42579 -0.41403 -0.41003 -0.40823 -0.39627 -0.38514 -0.38370 -0.37672 -0.37485 -0.36588 -0.35692 -0.32681 -0.32407 -0.31617 -0.31221 -0.31087 -0.30057 -0.27420 -0.26747 -0.26287 -0.25242 -0.24189 -0.23809 -0.23035 -0.22979 -0.22658 -0.13652 -0.10049 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1.20613 1.25472 1.28172 1.30237 1.34160 1.37591 1.41689 1.44614 1.51173 1.60567 1.65126 1.72811 1.74752 1.82072 22.22725 22.32979 22.47267 22.49674 22.51224 22.53367 22.55118 22.58171 22.59303 22.63922 22.65595 22.67851 22.69424 22.75313 22.77681 31.34270 41.46118 41.49566 41.52995 41.54234 41.57110 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.83178 -18.82041 -18.79741 -18.79488 -18.77091 -14.21173 -10.04217 -10.02029 -9.98712 -9.98662 -9.96081 -9.95068 -9.94991 -9.94698 -9.94581 -9.92851 -9.91554 -9.91324 -9.91015 -9.90879 -9.90473 -1.10758 -1.01965 -1.01576 -0.94967 -0.94177 -0.82820 -0.78665 -0.75765 -0.73463 -0.71234 -0.67948 -0.67414 -0.65721 -0.63913 -0.59176 -0.57745 -0.55494 -0.53630 -0.52270 -0.50990 -0.48878 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40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 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-0.219054 0.173014 -0.236244 -0.498108 0.233328 0.232921 0.327400 0.265036 0.279212 0.222329 0.315149 0.227537 0.232682 0.230338 0.233266 0.246124 0.246307 0.00000 -1.14404679e-01 2.37418534e+00 1.90653343e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2908 6.0346 4.8459 7.7449 -101.3414 -123.9636 -125.6286 -8.7972 -6.2959 -1.5170 15.6364 -6.9857 -8.6508 -8.7972 -6.2959 -1.5170 -18.7587 11.7466 47.2533 8.9886 71.0792 70.8475 6.5606 20.5276 45.2389 25.5113 -8705.6256 -1185.4517 -836.9598 -509.7305 -529.8266 -41.9627 -437.0643 -233.5647 -434.4217 -1876.3512 -1921.9038 -359.1781 -35.3224 -80.1086 -14.7392 0 -1008.9197028 4.255E-9 3.688E-5 11.6253122,-5.1936815,-6.4316307,-6.5405288,-4.6808769,-1.1278779 C01 [X(C15H13N1O5)] -0.1144047 2.3741853 1.9065334 @ 0.000025957 -0.000016484 -0.000023029 0.000030923 0.000045183 0.000075765 -0.000039271 -0.000075849 -0.000048342 -0.000079798 -0.000057423 -0.000066575 0.000077024 -0.000036590 0.000007561 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0.000004560 -0.000011692 -0.000015669 0.000019855 -0.000011056 0.000003318 -0.000019628 274.1641999999998 AuxInfo=1/0/N:21,20,17,18,15,16,14,13,12,8,10,11,9,7,19,6,3,4,5,2,1/E:(3,4)(5,6)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,17.1,18.1,19.1/rA:34OOO1O1O1NC3CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;s4s5;s1;s1;s6s7;s8;;s9s11;s7;s11s13;s10;s10;s15;s16;s2s3s11;s17s18;s2;s8;s8;s12;s13;s14;s15;s16;s17;s18;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000289857 EM64L-G09RevD.01 13-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C15H13NO5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 274.1641999999998 0 1 AuxInfo=1/0/N:21,20,17,18,15,16,14,13,12,8,10,11,9,7,19,6,3,4,5,2,1/E:(3,4)(5,6)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,17.1,18.1,19.1/rA:34OOO1O1O1NC3CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;s4s5;s1;s1;s6s7;s8;;s9s11;s7;s11s13;s10;s10;s15;s16;s2s3s11;s17s18;s2;s8;s8;s12;s13;s14;s15;s16;s17;s18;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4780.inp" -scrdir="/scratch/" chk=000289857-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000289857 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 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000158 0.000047 0.025236 0.008623 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.456620e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1527.2609246491 236 556 236 75 75 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 34 34 34 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 0 0 0 274.1641999999998 AuxInfo=1/0/N:21,20,17,18,15,16,14,13,12,8,10,11,9,7,19,6,3,4,5,2,1/E:(3,4)(5,6)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,17.1,18.1,19.1/rA:34OOO1O1O1NC3CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;s4s5;s1;s1;s6s7;s8;;s9s11;s7;s11s13;s10;s10;s15;s16;s2s3s11;s17s18;s2;s8;s8;s12;s13;s14;s15;s16;s17;s18;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.412358 0.000000 6.498464 2.332357 0.000000 4.205294 6.297241 4.860989 0.000000 2.616526 7.236497 6.424521 2.271809 0.000000 2.916950 6.135468 5.160641 1.294829 1.288855 0.000000 1.374863 5.061679 5.157026 3.705845 2.912772 2.570009 0.000000 1.477275 7.057203 7.548361 5.682481 3.984783 4.393935 2.465860 0.000000 2.423256 4.842264 4.300835 2.374377 2.402605 1.486019 1.436349 3.782321 0.000000 2.421231 8.541326 8.878246 6.326684 4.266354 5.048621 3.721504 1.519404 4.834054 0.000000 4.233980 2.390916 2.440371 4.114171 4.846854 3.776096 2.859647 5.151547 2.451469 6.538170 0.000000 3.712108 3.689966 2.892564 2.704780 3.639338 2.460813 2.469447 4.935303 1.408736 6.130810 1.410027 0.000000 2.461023 4.173885 4.887595 4.823801 4.330694 3.842813 1.424870 2.883322 2.451188 4.374656 2.449029 2.817115 0.000000 3.733946 2.772064 3.714718 4.987100 5.113256 4.307261 2.462394 4.285143 2.823407 5.772796 1.418958 2.439260 1.401823 0.000000 3.746899 9.508645 10.070804 7.742704 5.675004 6.461796 4.954319 2.523623 6.169198 1.417722 7.673850 7.411550 5.354590 6.747190 0.000000 2.724861 9.136032 9.120456 5.830411 3.591441 4.642367 4.091829 2.565078 4.857790 1.415158 6.939122 6.252218 5.095091 6.432938 2.450232 0.000000 4.872692 10.872906 11.323834 8.590194 6.394545 7.351368 6.170266 3.829885 7.274226 2.454022 8.961862 8.584053 6.703798 8.103551 1.411541 2.832286 0.000000 4.138644 10.550365 10.490628 6.920271 4.648763 5.820385 5.502749 3.854783 6.203423 2.446858 8.343372 7.608243 6.498683 7.844785 2.819520 1.414456 2.444343 0.000000 5.722095 1.399438 1.254367 4.968847 6.123894 4.944765 4.348322 6.617093 3.796105 8.021880 1.489267 2.489392 3.829252 2.550725 9.134191 8.421490 10.437535 9.822231 0.000000 5.032521 11.347797 11.516637 8.233644 5.967653 7.080663 6.402410 4.353709 7.292075 2.834832 9.260323 8.673179 7.196438 8.588089 2.447936 2.455915 1.414819 1.412994 10.749562 0.000000 7.876713 1.482212 2.729332 7.363466 8.542539 7.377986 6.516844 8.539013 6.181126 10.023369 3.753836 4.919276 5.655733 4.253968 10.984614 10.601561 12.352524 12.015204 2.434568 12.827881 0.000000 2.118084 6.879178 7.560426 6.132476 4.596795 4.878670 2.758169 1.109673 4.110172 2.179588 5.154769 5.118001 2.832036 4.163508 2.844790 3.290552 4.179780 4.492444 6.565176 4.854247 8.342963 0.000000 2.118659 6.871354 7.555173 6.130617 4.604433 4.879884 2.756044 1.109642 4.108358 2.179100 5.148986 5.114018 2.826813 4.157188 2.839006 3.294189 4.175188 4.494466 6.558912 4.852883 8.335713 1.803775 0.000000 4.583379 4.060089 2.582093 2.314254 3.913241 2.627472 3.453990 5.900340 2.162358 6.996398 2.175262 1.093598 3.910682 3.434627 8.325860 6.954719 9.434729 8.253285 2.689760 9.405897 5.054370 6.122660 6.119068 0.000000 2.724639 4.799415 5.838126 5.814714 5.029495 4.744136 2.184006 2.540782 3.447426 4.049774 3.431936 3.909524 1.092522 2.155472 4.787187 5.032335 6.186443 6.377212 4.703734 6.871516 6.252727 2.306083 2.300257 5.003115 0.000000 4.626826 2.409199 4.021492 6.047161 6.191817 5.399980 3.453154 4.930024 3.916586 6.448201 2.172042 3.425970 2.170456 1.093227 7.269584 7.256756 8.663878 8.653679 2.768636 9.283014 3.808186 4.677454 4.670413 4.333909 2.485430 0.000000 4.146311 9.312019 10.124684 8.309609 6.379829 7.015042 5.165890 2.720479 6.502676 2.186593 7.689345 7.628288 5.269665 6.609523 1.098163 3.447165 2.173845 3.917665 9.098866 3.439887 10.765136 2.779441 2.769702 8.614568 4.513429 6.976072 0.000000 2.316746 8.612287 8.363327 4.784050 2.523794 3.641897 3.567624 2.773706 4.062692 2.171786 6.317194 5.471400 4.777184 6.014461 3.437745 1.093491 3.925738 2.187654 7.771250 3.450624 10.048536 3.533713 3.540369 6.073177 4.950739 6.939418 4.346407 0.000000 5.859587 11.656935 12.242987 9.668160 7.484299 8.420024 7.112734 4.698212 8.278031 3.444949 9.848975 9.556592 7.519100 8.905286 2.175169 3.927923 1.095645 3.439291 11.308572 2.181622 13.127863 4.930579 4.924166 10.440285 6.894313 9.378701 2.497476 5.021359 0.000000 4.751923 11.118663 10.844063 6.886438 4.662204 5.919917 6.061973 4.735211 6.547874 3.436479 8.831183 7.952817 7.192910 8.484454 3.915127 2.173032 3.438645 1.095616 10.283023 2.178507 12.560104 5.398371 5.401911 8.476724 7.197946 9.363203 5.013277 2.514023 4.347220 0.000000 6.095187 12.435758 12.558873 9.100259 6.829107 7.997236 7.468763 5.449310 8.306132 3.930477 10.328357 9.698829 8.289327 9.679110 3.441174 3.448384 2.181263 2.181045 11.816992 1.095645 13.914921 5.928176 5.926649 10.394190 7.964689 10.378651 4.344101 4.357250 2.514989 2.513118 0.000000 8.364680 2.058385 3.795662 8.284038 9.294872 8.186564 7.043116 8.861995 6.899653 10.373166 4.448803 5.732513 6.011980 4.641699 11.226163 11.073683 12.620011 12.486165 3.315306 13.203483 1.098783 8.593311 8.584625 5.997713 6.440356 3.956690 10.901701 10.609360 13.328030 13.103263 14.297792 0.000000 8.249281 2.130967 2.713524 7.411225 8.729987 7.534515 6.887667 8.988235 6.431810 10.447700 4.100791 5.125399 6.131474 4.754433 11.452639 10.958015 12.802202 12.364018 2.725988 13.223739 1.102803 8.730892 8.908319 5.123011 6.787723 4.417800 11.277222 10.356605 13.603527 12.863838 14.302617 1.816956 0.000000 8.251179 2.131197 2.708440 7.406859 8.732032 7.533814 6.889757 8.991243 6.431871 10.449226 4.101135 5.124039 6.135288 4.758062 11.453513 10.958985 12.802080 12.363934 2.724208 13.223183 1.102791 8.918537 8.728562 5.119441 6.792808 4.423328 11.278434 10.358053 13.603043 12.863432 14.301452 1.817001 1.796882 0.000000 C15H13NO5 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 0 0 0 274.1641999999998 AuxInfo=1/0/N:21,20,17,18,15,16,14,13,12,8,10,11,9,7,19,6,3,4,5,2,1/E:(3,4)(5,6)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,17.1,18.1,19.1/rA:34OOO1O1O1NC3CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;s4s5;s1;s1;s6s7;s8;;s9s11;s7;s11s13;s10;s10;s15;s16;s2s3s11;s17s18;s2;s8;s8;s12;s13;s14;s15;s16;s17;s18;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7272641 0.1244914 0.1064428 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= 11628 NPrTT= 60511 LenC2= 9456 LenP2D= 30155. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 4.40D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 222 222 222 222 223 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1008.44949886372 -1008.46815992216 -0.018661058447 -1005.99597045409 2.472189468069 -1008.46082905867 -2.464858604577 -1007.91716621109 0.543662847582 -1008.88885118205 -0.971684970958 -1008.90004206779 -0.011190885748 -1008.91913164701 -0.019089579218 -1008.91961444542 -0.000482798405 -1008.91975528151 -0.000140836090 -1008.91979506310 -0.000039781591 -1008.91979931350 -0.000004250399 -1008.91974471656 0.000054596942 -1008.91971280675 0.000031909810 -1008.91974697790 -0.000034171150 -1008.91974876273 -0.000001784833 -1008.91974928681 -0.000000524084 -1008.91974934441 -0.000000057597 -1008.91974935859 -0.000000014177 -1008.91974935945 -0.000000000859 -1008.91974935962 -0.000000000173 -1008.91974935962 -0.000000000001 -1008.91974936 22 1.004265238857e+03 -5.411672624989e+03 1.871226712123e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=397907395. IVT= 188926 IEndB= 188926 NGot= 402653184 MDV= 11401698 LenX= 11401698 LenY= 11345561 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= 27966 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 402652604 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=397728774. 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.21D-14 1.00D-09 XBig12= 7.25D+02 1.44D+01. AX will form 102 AO Fock derivatives at one time. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. 102 vectors produced by pass 1 Test12= 1.21D-14 1.00D-09 XBig12= 1.02D+03 1.04D+01. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. 102 vectors produced by pass 2 Test12= 1.21D-14 1.00D-09 XBig12= 2.83D+00 1.55D-01. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. 102 vectors produced by pass 3 Test12= 1.21D-14 1.00D-09 XBig12= 1.55D-03 4.39D-03. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. 88 vectors produced by pass 4 Test12= 1.21D-14 1.00D-09 XBig12= 3.52D-07 7.24D-05. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 22 vectors produced by pass 5 Test12= 1.21D-14 1.00D-09 XBig12= 2.23D-11 9.89D-07. 2 vectors produced by pass 6 Test12= 1.21D-14 1.00D-09 XBig12= 4.98D-15 8.27D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 520 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 199.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 313.237 -6.646 206.411 -0.057 -0.118 79.680 569.738 17.276 471.136 -0.832 -0.586 120.361 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3086.500S 2018-04-13T02:16:01.000+02:00 -18.83178 -18.82042 -18.79742 -18.79488 -18.77091 -14.21174 -10.04217 -10.02028 -9.98713 -9.98663 -9.96081 -9.95068 -9.94991 -9.94698 -9.94581 -9.92853 -9.91556 -9.91325 -9.91016 -9.90880 -9.90475 -1.10758 -1.01965 -1.01576 -0.94968 -0.94177 -0.82820 -0.78666 -0.75765 -0.73463 -0.71235 -0.67949 -0.67414 -0.65722 -0.63913 -0.59176 -0.57745 -0.55495 -0.53630 -0.52270 -0.50990 -0.48878 -0.47603 -0.46986 -0.46573 -0.46032 -0.45107 -0.43666 -0.43539 -0.42580 -0.41403 -0.41003 -0.40823 -0.39627 -0.38514 -0.38371 -0.37672 -0.37485 -0.36588 -0.35692 -0.32683 -0.32407 -0.31617 -0.31221 -0.31088 -0.30058 -0.27420 -0.26747 -0.26287 -0.25242 -0.24189 -0.23809 -0.23035 -0.22979 -0.22658 -0.13652 -0.10049 -0.06170 -0.04551 -0.04007 -0.00910 0.01095 0.03081 0.05717 0.06923 0.08216 0.08394 0.08612 0.08760 0.10370 0.12447 0.12743 0.13158 0.13557 0.14270 0.14592 0.15358 0.15657 0.16355 0.16858 0.17551 0.18149 0.18529 0.19854 0.20576 0.21284 0.21616 0.22010 0.22705 0.22727 0.22917 0.24664 0.25404 0.25487 0.26623 0.27358 0.27908 0.27993 0.28994 0.29781 0.30250 0.30428 0.30914 0.31776 0.32896 0.33082 0.34035 0.34719 0.35065 0.35622 0.35809 0.36395 0.36743 0.37062 0.37501 0.39309 0.39525 0.39540 0.39986 0.40964 0.41644 0.41757 0.42717 0.43129 0.44612 0.44884 0.47073 0.47575 0.48339 0.49826 0.49991 0.51226 0.51931 0.55026 0.55726 0.56825 0.59486 0.59682 0.60662 0.61501 0.62191 0.63056 0.64133 0.65364 0.67033 0.67749 0.68311 0.70296 0.71531 0.72279 0.74088 0.74376 0.78890 0.80337 0.80494 0.82540 0.83201 0.83418 0.84796 0.85065 0.88842 0.90448 0.91533 0.92734 0.94409 0.96824 0.98466 0.99348 1.00568 1.02009 1.03475 1.05121 1.06217 1.06238 1.08737 1.09676 1.11031 1.12048 1.15270 1.17879 1.19920 1.20612 1.25470 1.28168 1.30240 1.34160 1.37589 1.41689 1.44615 1.51171 1.60567 1.65127 1.72812 1.74751 1.82071 22.22725 22.32977 22.47267 22.49674 22.51222 22.53367 22.55116 22.58170 22.59301 22.63922 22.65594 22.67850 22.69424 22.75313 22.77679 31.34270 41.46117 41.49566 41.52994 41.54234 41.57110 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 32 33 34 O O O O O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.233670 -0.292721 -0.239830 -0.206010 -0.189363 0.022403 0.307042 -0.397367 0.225400 0.366999 0.277833 -0.483705 -0.298878 -0.350664 -0.377417 -0.412896 -0.228400 -0.219047 0.172971 -0.236233 -0.498095 0.233338 0.232933 0.327412 0.264991 0.279212 0.222350 0.315102 0.227545 0.232707 0.230350 0.233270 0.246126 0.246312 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O O O N C C C C C C C C C C C C C C C -0.233670 -0.292721 -0.239830 -0.206010 -0.189363 0.022403 0.307042 0.068903 0.225400 0.366999 0.277833 -0.156293 -0.033887 -0.071452 -0.155067 -0.097794 -0.000855 0.013660 0.172971 -0.005883 0.227613 0.00000 2.52687317e-02 -3.04699109e+00 4.78950443e-03 3.13236859e+02 -6.64556928e+00 2.06410604e+02 -5.69219125e-02 -1.18241246e-01 7.96799272e+01 -27.0283 -0.0005 0.0004 0.0008 2.1984 6.6558 8.8886 26.4644 40.1542 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -26.9786 26.0699 40.0273 48.8791 54.0606 78.4232 90.3778 105.1641 109.7649 138.9580 172.6181 186.3725 202.1677 214.6804 244.8585 312.8395 317.7089 327.4347 370.9691 403.6849 432.7325 437.8851 467.2504 476.6512 530.0560 557.8654 594.2804 616.5542 642.4334 660.5877 671.1163 705.4270 729.8897 742.2454 743.5576 752.6739 771.0809 815.9698 831.2176 845.7765 860.9945 920.2048 948.1045 966.5243 975.5851 984.9843 988.5489 989.0617 1002.3578 1023.5550 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