Gaussian 09 GINC-KIMIK2026 CBGUSER 000248134 EM64L-G09RevD.01 27-Jan-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 204.1405999999999 0 1 AuxInfo=1/0/N:16,15,13,11,8,10,9,6,12,5,7,14,4,3,2,1/CRV:3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1/rA:30OO1NNC3C3C3CC3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;s5;s3s5;s6;s3s6;s5;s7;s4s10;s11s12;s1s2s8;s1;s15;s8;s8;s9;s3;s10;s11;s13;s4;s4;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-386.inp" -scrdir="/scratch/" chk=000248134.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000248134 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 16 16 14 14 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 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 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 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 (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 8 8 8 9 10 10 11 11 12 13 15 15 15 16 16 16 14 15 14 7 9 20 12 24 25 6 7 10 8 9 11 14 17 18 19 12 21 13 22 13 23 16 26 27 28 29 30 1.3741 1.4703 1.2103 1.4103 1.3999 0.9996 1.4239 1.0107 1.0103 1.4425 1.4368 1.4052 1.4822 1.3925 1.408 1.5064 1.1166 1.1166 1.0824 1.3952 1.0842 1.38 1.0865 1.4328 1.0876 1.5133 1.1033 1.1036 1.0963 1.0992 1.0986 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 7 7 9 12 12 24 6 6 7 5 5 8 3 3 5 6 6 6 14 14 17 3 3 6 5 5 12 7 7 13 4 4 10 11 11 12 1 1 2 1 1 1 16 16 26 15 15 15 28 28 29 1 3 3 3 4 4 4 5 5 5 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 15 15 15 16 16 16 16 16 16 15 9 20 20 24 25 25 7 10 10 8 9 9 5 11 11 14 17 18 17 18 18 6 19 19 12 21 21 13 22 22 10 13 13 12 23 23 2 8 8 16 26 27 26 27 27 28 29 30 29 30 30 117.1458 108.4092 125.556 126.0164 115.3475 115.4714 111.1591 106.7506 133.7035 119.5447 125.3739 107.6495 126.9669 107.6649 130.5131 121.822 112.6104 110.3778 110.0199 109.8484 108.3616 105.3496 109.5258 122.5397 127.9285 118.2872 119.9903 121.7148 117.8601 120.7642 121.3756 120.1003 118.2468 121.532 120.9516 120.0347 119.0057 121.4052 108.4055 130.1691 103.9119 107.6703 107.5447 113.6888 113.6149 109.8927 111.2582 111.2979 111.4507 107.9895 108.0564 106.5831 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 14 14 14 9 9 20 20 7 7 20 20 24 24 25 25 7 7 10 10 6 6 10 10 6 6 7 7 5 5 5 9 9 9 5 5 8 8 3 3 5 5 6 6 17 17 18 18 5 5 21 21 7 7 22 22 4 4 10 10 1 1 1 26 26 26 27 27 27 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 15 15 15 15 15 14 14 15 15 15 7 7 7 7 9 9 9 9 12 12 12 12 6 6 6 6 7 7 7 7 10 10 10 10 8 8 8 8 8 8 9 9 9 9 11 11 11 11 14 14 14 14 14 14 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 2 8 16 26 27 5 11 5 11 6 19 6 19 10 13 10 13 8 9 8 9 3 11 3 11 12 21 12 21 14 17 18 14 17 18 3 19 3 19 13 22 13 22 1 2 1 2 1 2 4 13 4 13 12 23 12 23 11 23 11 23 28 29 30 28 29 30 28 29 30 0.5536 179.0743 -179.8949 -59.0101 59.3655 -0.1058 179.9687 -178.6192 1.4554 0.0907 -179.0826 178.5954 -0.5779 -23.5083 160.4274 -155.4267 28.509 -178.9542 -0.0267 0.6241 179.5516 0.0812 -179.9855 -179.5684 0.3649 179.9438 0.9382 -0.5203 -179.5259 -149.5316 -26.3663 89.4754 31.7475 154.9129 -89.2455 -0.0387 179.0778 178.8668 -2.0167 179.7201 -0.354 -0.1963 179.7296 142.6269 -39.0254 19.1665 -162.4858 -95.4369 82.9108 -175.3983 0.5339 3.5892 179.5214 0.1973 179.1585 -179.7282 -0.7669 175.6261 -3.3457 -0.379 -179.3508 -179.1531 -58.6657 60.1699 64.093 -175.4196 -56.5839 -62.5867 57.9007 176.7363 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 163 180 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 30 30 30 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= 7750 NPrTT= 39718 LenC2= 6854 LenP2D= 22564. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 4.39D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 163 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00040 0.00347 0.00584 0.00671 0.00774 0.01309 0.01480 0.01626 0.01726 0.01742 0.01845 0.01912 0.01947 0.02015 0.02075 0.02116 0.02138 0.02177 0.02619 0.04038 0.04621 0.04888 0.05442 0.05671 0.05704 0.05814 0.06842 0.10803 0.11153 0.13496 0.14268 0.15070 0.15970 0.15999 0.16000 0.16001 0.16011 0.16017 0.16034 0.16046 0.16253 0.22135 0.22462 0.22846 0.23227 0.23645 0.24047 0.24836 0.24908 0.24985 0.25494 0.27605 0.30583 0.31178 0.31844 0.31990 0.33196 0.33303 0.33349 0.33800 0.33941 0.34140 0.35093 0.35234 0.35382 0.35468 0.35719 0.35988 0.37275 0.39731 0.40942 0.41745 0.42175 0.42909 0.43852 0.44897 0.45722 0.45884 0.46197 0.47833 0.48307 0.48835 0.51291 0.94541 RFO step: Lambda=-2.67947342D-08. 1 2 0.00075661 0.00000057 0.00000497 0.00000495 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 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 2.64780 2.82566 2.36661 2.65309 2.64620 1.92118 2.65406 1.91765 1.91743 2.74731 2.71728 2.68300 2.84750 2.64093 2.66461 2.87424 2.09628 2.09878 2.05284 2.67840 2.07346 2.65884 2.07120 2.71417 2.07328 2.88227 2.08862 2.08840 2.08883 2.08517 2.08521 2.02473 1.90746 2.19264 2.18309 2.10873 2.10780 2.06666 1.87212 2.32356 2.08751 2.15830 1.86575 2.25913 1.86989 2.29133 2.12196 2.04188 1.93125 1.92926 1.86415 1.85975 1.82336 1.90956 2.13071 2.24292 2.08155 2.10796 2.09367 2.06227 2.12376 2.09715 2.11011 2.08064 2.09244 2.12064 2.08583 2.07672 2.13567 1.90730 2.24020 1.86295 1.89104 1.89104 1.96531 1.96535 1.88561 1.91700 1.93563 1.93617 1.89135 1.89129 1.89119 -0.00528 3.13076 3.13047 -1.03200 1.00971 0.00026 -3.14095 -3.14007 0.00190 -0.00074 3.13916 3.13960 -0.00369 -0.00094 3.14060 3.14145 -0.00020 -3.14059 -0.00073 0.00101 3.14087 0.00029 3.14155 -3.14131 -0.00005 3.14138 -0.00115 -0.00020 3.14045 -3.10380 -0.96402 1.04727 0.03994 2.17972 -2.09217 0.00090 -3.13885 3.14063 0.00087 3.14145 -0.00014 0.00029 -3.14130 3.07516 -0.07241 0.90111 -2.24646 -1.04024 2.09538 -3.14144 0.00021 0.00108 -3.14045 -0.00027 3.14122 3.14132 -0.00037 -3.14151 0.00018 0.00003 -3.14147 -3.14154 -1.05137 1.05119 1.06871 -3.12431 -1.02174 -1.06859 1.02158 3.12415 0.00001 0.00000 0.00008 -0.00001 -0.00001 0.00001 0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00002 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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 0.00002 -0.00005 -0.00005 0.00000 -0.00001 0.00001 0.00010 0.00005 0.00005 0.00000 -0.00002 0.00004 0.00002 0.00002 0.00003 0.00006 -0.00003 0.00002 0.00000 -0.00003 0.00001 -0.00002 0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00001 -0.00003 0.00000 -0.00002 0.00003 -0.00004 -0.00002 -0.00005 0.00000 0.00001 -0.00001 0.00004 0.00000 -0.00004 0.00001 -0.00002 0.00002 -0.00002 0.00001 -0.00003 0.00009 -0.00006 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00003 0.00003 -0.00001 -0.00005 0.00006 0.00003 -0.00004 0.00001 0.00000 0.00004 -0.00004 0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00003 -0.00006 -0.00016 0.00020 0.00020 0.00022 -0.00008 -0.00003 -0.00001 0.00004 -0.00011 0.00009 -0.00017 0.00002 0.00072 0.00076 -0.00135 -0.00131 -0.00001 -0.00029 0.00017 -0.00010 0.00022 0.00018 0.00007 0.00003 -0.00013 -0.00014 0.00007 0.00006 0.00098 0.00109 0.00110 0.00131 0.00143 0.00143 0.00024 0.00003 -0.00005 -0.00026 -0.00012 -0.00007 -0.00007 -0.00002 -0.00158 -0.00168 -0.00165 -0.00176 -0.00168 -0.00178 -0.00008 -0.00012 -0.00007 -0.00011 0.00001 0.00010 -0.00003 0.00006 0.00004 -0.00004 0.00008 -0.00001 0.00004 0.00006 0.00003 0.00003 0.00005 0.00002 0.00003 0.00005 0.00002 -0.00001 0.00006 0.00005 0.00000 -0.00003 0.00001 -0.00007 -0.00004 -0.00005 -0.00002 -0.00003 0.00005 -0.00001 0.00003 0.00002 0.00000 0.00003 -0.00006 0.00000 -0.00003 0.00000 -0.00003 0.00000 0.00005 0.00000 0.00003 -0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00007 0.00001 -0.00002 0.00001 -0.00001 -0.00003 0.00005 0.00000 0.00001 -0.00001 -0.00004 0.00001 0.00003 0.00001 -0.00003 0.00003 0.00000 -0.00004 0.00006 -0.00012 0.00003 0.00006 -0.00002 0.00002 0.00000 -0.00002 -0.00001 0.00002 -0.00002 -0.00003 0.00004 0.00003 -0.00005 0.00002 0.00000 0.00004 -0.00004 0.00008 -0.00006 -0.00002 0.00006 0.00002 0.00002 -0.00005 0.00000 -0.00005 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00002 -0.00001 0.00004 -0.00040 -0.00041 -0.00045 -0.00014 -0.00007 -0.00006 0.00001 0.00011 0.00029 0.00004 0.00022 0.00087 0.00086 -0.00088 -0.00088 0.00005 -0.00005 0.00014 0.00004 0.00012 0.00006 0.00004 -0.00002 -0.00009 -0.00008 0.00001 0.00002 -0.00014 -0.00033 -0.00023 -0.00001 -0.00020 -0.00011 -0.00004 -0.00023 -0.00014 -0.00034 -0.00004 -0.00006 0.00004 0.00002 0.00188 0.00193 0.00203 0.00208 0.00199 0.00204 -0.00003 -0.00002 -0.00004 -0.00003 -0.00004 -0.00006 -0.00003 -0.00004 0.00004 0.00005 0.00004 0.00005 0.00010 0.00009 0.00010 0.00006 0.00005 0.00006 0.00016 0.00015 0.00016 0.00000 0.00001 0.00000 0.00000 -0.00003 0.00002 0.00003 0.00001 0.00000 -0.00003 -0.00005 0.00008 0.00002 0.00004 0.00004 0.00006 0.00000 -0.00003 0.00000 -0.00007 0.00001 -0.00005 0.00001 0.00007 0.00001 0.00004 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00004 0.00001 -0.00004 0.00003 -0.00001 -0.00002 0.00003 0.00000 0.00002 -0.00002 0.00001 0.00001 -0.00002 0.00001 -0.00005 0.00004 -0.00002 -0.00003 0.00003 -0.00003 -0.00002 0.00008 -0.00003 0.00004 -0.00001 -0.00002 -0.00004 0.00005 -0.00003 -0.00008 0.00010 0.00006 -0.00008 0.00003 -0.00001 0.00008 -0.00008 0.00009 -0.00007 -0.00002 0.00005 0.00004 0.00002 -0.00005 -0.00001 -0.00004 0.00000 -0.00001 -0.00001 0.00001 0.00002 -0.00001 -0.00007 -0.00012 -0.00020 -0.00021 -0.00023 -0.00022 -0.00010 -0.00007 0.00004 0.00000 0.00038 -0.00014 0.00024 0.00159 0.00162 -0.00223 -0.00219 0.00003 -0.00034 0.00031 -0.00006 0.00034 0.00023 0.00011 0.00001 -0.00022 -0.00022 0.00008 0.00008 0.00084 0.00077 0.00086 0.00130 0.00122 0.00132 0.00021 -0.00020 -0.00019 -0.00060 -0.00016 -0.00013 -0.00003 0.00000 0.00031 0.00025 0.00038 0.00032 0.00032 0.00026 -0.00011 -0.00014 -0.00011 -0.00014 -0.00003 0.00005 -0.00006 0.00002 0.00009 0.00001 0.00012 0.00004 0.00014 0.00015 0.00013 0.00009 0.00010 0.00008 0.00019 0.00020 0.00018 2.64781 2.82567 2.36661 2.65309 2.64616 1.92119 2.65409 1.91766 1.91743 2.74728 2.71722 2.68308 2.84752 2.64097 2.66465 2.87430 2.09628 2.09874 2.05284 2.67834 2.07347 2.65880 2.07120 2.71424 2.07329 2.88231 2.08861 2.08841 2.08883 2.08517 2.08521 2.02477 1.90747 2.19259 2.18312 2.10872 2.10778 2.06669 1.87212 2.32358 2.08748 2.15831 1.86575 2.25912 1.86990 2.29128 2.12201 2.04187 1.93123 1.92929 1.86411 1.85972 1.82344 1.90953 2.13075 2.24291 2.08154 2.10793 2.09372 2.06225 2.12368 2.09725 2.11017 2.08055 2.09247 2.12063 2.08591 2.07665 2.13576 1.90722 2.24018 1.86300 1.89108 1.89106 1.96527 1.96534 1.88557 1.91700 1.93562 1.93616 1.89136 1.89131 1.89118 -0.00535 3.13064 3.13027 -1.03220 1.00948 0.00005 -3.14105 -3.14014 0.00195 -0.00074 3.13954 3.13946 -0.00345 0.00065 -3.14097 3.13923 -0.00239 -3.14055 -0.00107 0.00132 3.14081 0.00063 -3.14140 -3.14120 -0.00005 3.14117 -0.00137 -0.00012 3.14054 -3.10296 -0.96326 1.04813 0.04124 2.18094 -2.09085 0.00111 -3.13906 3.14044 0.00027 3.14129 -0.00027 0.00026 -3.14130 3.07547 -0.07216 0.90148 -2.24614 -1.03992 2.09564 -3.14155 0.00007 0.00097 -3.14059 -0.00031 3.14127 3.14125 -0.00036 -3.14142 0.00019 0.00015 -3.14143 -3.14140 -1.05122 1.05132 1.06880 -3.12421 -1.02167 -1.06840 1.02178 3.12432 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000080 0.000010 0.003537 0.000757 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.461410e-08 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 8 8 8 9 10 10 11 11 12 13 15 15 15 16 16 16 14 15 14 7 9 20 12 24 25 6 7 10 8 9 11 14 17 18 19 12 21 13 22 13 23 16 26 27 28 29 30 1.4012 1.4953 1.2524 1.404 1.4003 1.0166 1.4045 1.0148 1.0147 1.4538 1.4379 1.4198 1.5068 1.3975 1.41 1.521 1.1093 1.1106 1.0863 1.4173 1.0972 1.407 1.096 1.4363 1.0971 1.5252 1.1052 1.1051 1.1054 1.1034 1.1034 -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|-DE/DX = 0.0|-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 14 7 7 9 12 12 24 6 6 7 5 5 8 3 3 5 6 6 6 14 14 17 3 3 6 5 5 12 7 7 13 4 4 10 11 11 12 1 1 2 1 1 1 16 16 26 15 15 15 28 28 29 1 3 3 3 4 4 4 5 5 5 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 15 15 15 16 16 16 16 16 16 15 9 20 20 24 25 25 7 10 10 8 9 9 5 11 11 14 17 18 17 18 18 6 19 19 12 21 21 13 22 22 10 13 13 12 23 23 2 8 8 16 26 27 26 27 27 28 29 30 29 30 30 116.0082 109.2893 125.6288 125.0818 120.8212 120.7678 118.411 107.2646 133.1302 119.6052 123.6616 106.8995 129.4388 107.1369 131.2836 121.5795 116.9912 110.6527 110.5383 106.8077 106.5556 104.4708 109.4097 122.0805 128.5097 119.2642 120.7775 119.9583 118.1595 121.6825 120.158 120.9004 119.2116 119.888 121.5036 119.509 118.9874 122.365 109.28 128.3541 106.739 108.3488 108.3485 112.6041 112.6064 108.0376 109.8363 110.9033 110.9343 108.3661 108.3631 108.3571 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 14 14 14 9 9 20 20 7 7 20 20 24 24 25 25 7 7 10 10 6 6 10 10 6 6 7 7 5 5 5 9 9 9 5 5 8 8 3 3 5 5 6 6 17 17 18 18 5 5 21 21 7 7 22 22 4 4 10 10 1 1 1 26 26 26 27 27 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 15 15 15 15 14 14 15 15 15 7 7 7 7 9 9 9 9 12 12 12 12 6 6 6 6 7 7 7 7 10 10 10 10 8 8 8 8 8 8 9 9 9 9 11 11 11 11 14 14 14 14 14 14 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 2 8 16 26 27 5 11 5 11 6 19 6 19 10 13 10 13 8 9 8 9 3 11 3 11 12 21 12 21 14 17 18 14 17 18 3 19 3 19 13 22 13 22 1 2 1 2 1 2 4 13 4 13 12 23 12 23 11 23 11 23 28 29 30 28 29 30 28 29 -0.3027 179.3793 179.363 -59.129 57.8523 0.015 -179.9632 -179.9128 0.109 -0.0425 179.8604 179.8857 -0.2114 -0.0537 -180.0571 179.992 -0.0115 -179.9425 -0.0419 0.058 179.9586 0.0167 -180.0026 -179.9837 -0.003 179.988 -0.0658 -0.0114 179.9347 -177.8347 -55.2345 60.0042 2.2885 124.8887 -119.8727 0.0518 -179.8431 179.9447 0.0498 179.9919 -0.0079 0.0164 -179.9835 176.1939 -4.1486 51.6295 -128.713 -59.6011 120.0564 -179.9913 0.0121 0.062 -179.9345 -0.0157 179.9788 179.9842 -0.0213 -179.995 0.0105 0.0016 -179.9929 -179.9973 -60.2393 60.2289 61.2323 -179.0097 -58.5416 -61.2258 58.5322 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 204.1405999999999 AuxInfo=1/0/N:16,15,13,11,8,10,9,6,12,5,7,14,4,3,2,1/CRV:3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1/rA:30OO1NNC3C3C3CC3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;s5;s3s5;s6;s3s6;s5;s7;s4s10;s11s12;s1s2s8;s1;s15;s8;s8;s9;s3;s10;s11;s13;s4;s4;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.255291 0.000000 5.545968 4.278431 0.000000 7.395212 7.865272 5.584682 0.000000 4.689145 4.401832 2.298443 3.713331 0.000000 3.564875 2.987195 2.280763 5.047633 1.442525 0.000000 5.766679 5.013558 1.410261 4.195998 1.436766 2.310807 0.000000 2.337640 2.466981 3.720164 5.648727 2.598722 1.482204 3.748053 0.000000 4.274626 2.916686 1.399874 5.983293 2.288693 1.392534 2.279338 2.572642 0.000000 5.219425 5.452058 3.623095 2.442628 1.405183 2.618482 2.455586 3.277160 3.678239 0.000000 7.046844 6.410157 2.559530 3.723761 2.485993 3.657615 1.408012 5.030332 3.661979 2.872213 0.000000 6.574956 6.725783 4.163576 1.423872 2.403975 3.813303 2.774915 4.650717 4.622309 1.395159 2.447680 0.000000 7.377426 7.135073 3.750880 2.451841 2.810469 4.220004 2.388044 5.376393 4.616872 2.467866 1.379957 1.432833 0.000000 1.374143 1.210294 4.329084 6.998842 3.811319 2.486542 4.725822 1.506370 2.990490 4.636369 6.083220 5.979601 6.595576 0.000000 1.470300 2.689800 6.568198 8.784551 6.017025 4.823757 6.968554 3.721248 5.272781 6.625800 8.271660 7.956302 8.691801 2.427693 0.000000 2.349819 4.149338 7.778699 9.180656 6.900190 5.875041 7.989947 4.654777 6.533921 7.252759 9.212358 8.554527 9.449619 3.647191 1.513268 0.000000 2.365507 3.304510 4.389332 5.121490 2.756086 2.143936 4.102796 1.116645 3.432022 2.962630 5.220868 4.342292 5.300306 2.158307 3.827758 4.425162 0.000000 2.887601 2.949558 4.219825 5.961061 3.122386 2.139392 4.247443 1.116628 3.099686 3.678164 5.486024 5.022138 5.786936 2.139100 4.212349 5.095871 1.775914 0.000000 4.220688 2.376380 2.181995 7.052875 3.345341 2.227903 3.310131 2.967836 1.082356 4.713412 4.653744 5.701305 5.677087 2.879547 4.976111 6.369092 3.962744 3.408295 0.000000 6.343101 4.852436 0.999642 6.321983 3.264141 3.242805 2.151201 4.640572 2.145842 4.535190 2.917682 4.908069 4.252979 5.093062 7.250387 8.525706 5.357362 5.111727 2.571976 0.000000 4.798950 5.449280 4.459974 2.697854 2.161724 2.945673 3.441468 3.086031 4.225481 1.084192 3.956366 2.170779 3.458759 4.461423 6.235030 6.681411 2.464827 3.402756 5.167613 5.422140 0.000000 7.895848 7.041194 2.883236 4.604898 3.470902 4.482521 2.174391 5.920432 4.194887 3.958673 1.086496 3.441841 2.155454 6.861589 9.048511 10.062694 6.204847 6.371972 5.065176 2.862852 5.042815 0.000000 8.430644 8.210235 4.679120 2.652216 3.897368 5.306363 3.383489 6.454518 5.649405 3.437422 2.142289 2.178759 1.087553 7.675844 9.740116 10.459139 6.333498 6.846197 6.693236 5.046782 4.340326 2.490054 0.000000 7.182418 7.878535 6.081965 1.010706 3.997743 5.185573 4.750418 5.532456 6.279700 2.608384 4.498875 2.069090 3.320338 6.913305 8.591303 8.870952 4.888051 5.737593 7.316389 6.900486 2.456102 5.447345 3.616441 0.000000 8.367421 8.736413 6.123110 1.010333 4.458684 5.845094 4.715330 6.538539 6.674800 3.291669 3.982113 2.070155 2.614490 7.913140 9.764481 10.185182 6.074234 6.791146 7.754820 6.767595 3.639169 4.703676 2.415548 1.667179 0.000000 2.088972 2.640963 6.840116 9.442339 6.478737 5.166614 7.377757 4.043407 5.476220 7.187479 8.737767 8.549767 9.242153 2.681781 1.103287 2.201994 4.362897 4.302345 5.016202 7.469515 6.825190 9.479079 10.314147 9.235989 10.399290 0.000000 2.087605 2.651013 6.333006 8.928775 6.048522 4.877498 6.833012 4.053099 5.121928 6.769731 8.113438 8.031022 8.630861 2.682508 1.103633 2.201368 4.230283 4.734634 4.761290 6.921100 6.518697 8.807231 9.659171 8.850986 9.897692 1.806617 0.000000 3.335189 4.841692 8.643379 10.232776 7.909910 6.845320 8.939969 5.669965 7.391703 8.309201 10.174167 9.599638 10.457954 4.539828 2.166757 1.096293 5.500859 6.103444 7.124588 9.332958 7.761047 10.987249 11.464580 9.936975 11.239238 2.589212 2.578952 0.000000 2.588502 4.555182 7.717384 8.640006 6.672094 5.824839 7.781734 4.704560 6.584288 6.887329 8.908460 8.112477 9.042583 3.900981 2.169461 1.099200 4.265593 5.296088 6.566500 8.493179 6.292133 9.779503 10.004955 8.340767 9.650255 3.111608 2.552448 1.776074 0.000000 2.603206 4.556424 8.141334 9.177284 7.072174 6.078563 8.267992 4.713364 6.869006 7.307812 9.482939 8.633248 9.631570 3.912525 2.170876 1.098559 4.413542 4.940986 6.758575 8.946244 6.622178 10.389105 10.641438 8.759568 10.171992 2.547520 3.112631 1.776308 1.761915 0.000000 1.0520402 0.2439852 0.2046630 -9.95052 -9.92921 -9.91935 -9.91396 -9.90959 -9.89542 -9.89041 -9.88908 -9.88778 -9.88732 -9.88156 -1.02352 -0.93996 -0.88254 -0.82732 -0.74878 -0.73347 -0.70559 -0.67037 -0.64807 -0.63482 -0.57961 -0.55556 -0.53710 -0.51552 -0.49416 -0.48264 -0.45150 -0.45008 -0.44102 -0.43304 -0.41429 -0.40603 -0.39857 -0.38092 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0.000000 7.413201 6.488070 2.563516 3.747669 2.485844 3.675108 1.410048 5.051670 3.673273 2.877930 0.000000 6.953263 6.839423 4.203813 1.404469 2.447869 3.863797 2.823032 4.669145 4.672532 1.417350 2.480833 0.000000 7.765063 7.235427 3.777744 2.450382 2.827105 4.252297 2.416699 5.392491 4.649286 2.469936 1.407000 1.436278 0.000000 1.401157 1.252358 4.465092 7.161330 3.949241 2.581526 4.885411 1.520983 3.097615 4.770003 6.253913 6.157640 6.775360 0.000000 1.495275 2.742204 6.861708 9.263590 6.352710 5.030389 7.340866 3.778130 5.468031 6.998945 8.704219 8.414169 9.161809 2.456931 0.000000 2.424023 4.232679 8.190194 9.903488 7.393770 6.193049 8.519139 4.789526 6.818882 7.817649 9.831271 9.225722 10.130454 3.727558 1.525232 0.000000 2.538397 3.202355 4.355865 5.420428 2.901791 2.163377 4.177115 1.109302 3.359324 3.223179 5.328450 4.604571 5.483501 2.125958 3.972356 4.754333 0.000000 2.597698 3.159283 4.343877 5.485562 2.930869 2.162935 4.189297 1.110625 3.334194 3.280564 5.350265 4.659327 5.523051 2.123574 4.007826 4.828304 1.754928 0.000000 4.357202 2.364434 2.181001 7.091015 3.354854 2.241357 3.316820 3.047320 1.086315 4.737351 4.663067 5.756489 5.711094 2.965105 5.084734 6.537847 3.841541 3.798222 0.000000 6.621714 4.893552 1.016642 6.364007 3.270720 3.258911 2.160456 4.695153 2.151941 4.557599 2.935794 4.965815 4.297628 5.237580 7.553181 8.943881 5.313499 5.295576 2.563102 0.000000 5.083228 5.529799 4.480482 2.698560 2.194078 2.977499 3.471815 3.071557 4.258139 1.097226 3.975124 2.183112 3.465476 4.579012 6.577231 7.214631 2.817757 2.892048 5.211320 5.460985 0.000000 8.288932 7.142696 2.914574 4.624101 3.486557 4.520437 2.193832 5.968057 4.229560 3.973890 1.096030 3.471718 2.174949 7.058991 9.513028 10.710932 6.299221 6.313548 5.095514 2.903415 5.071047 0.000000 8.847641 8.324552 4.709082 2.666717 3.924111 5.347605 3.414382 6.480526 5.686924 3.455614 2.168883 2.189500 1.097135 7.871828 10.252830 11.200625 6.535982 6.577268 6.730861 5.091157 4.361142 2.498045 0.000000 7.501040 7.997963 6.164887 1.014776 4.082825 5.267610 4.843130 5.557286 6.367487 2.674583 4.583566 2.112524 3.377639 7.065435 8.994845 9.491350 5.223728 5.296166 7.410898 7.003580 2.486711 5.528821 3.679594 0.000000 8.775394 8.895241 6.211830 1.014658 4.556533 5.952921 4.808260 6.612144 6.778993 3.374870 4.054093 2.111887 2.652107 8.127759 10.264183 10.917371 6.406877 6.469509 7.864305 6.869362 3.709767 4.755550 2.431997 1.743302 0.000000 2.120834 2.694205 6.887002 9.645128 6.587268 5.219860 7.475965 4.101594 5.496856 7.332948 8.857113 8.734139 9.400115 2.714861 1.105249 2.200862 4.554175 4.210508 5.001187 7.508767 6.989707 9.612311 10.493122 9.428654 10.633275 0.000000 2.120745 2.673192 6.822319 9.619669 6.549115 5.186365 7.419575 4.103072 5.443046 7.306903 8.797194 8.699758 9.350170 2.705550 1.105134 2.200802 4.221668 4.589762 4.944991 7.434741 6.981129 9.543655 10.440453 9.415361 10.602787 1.788663 0.000000 3.397458 4.875121 9.023440 10.996378 8.387997 7.130024 9.453933 5.781533 7.632099 8.878072 10.794075 10.290577 11.155830 4.590015 2.166183 1.105364 5.792796 5.853826 7.233019 9.716643 8.303903 11.637557 12.233945 10.594757 12.009679 2.550946 2.550877 0.000000 2.677339 4.649967 8.358219 9.692526 7.404237 6.299596 8.583355 4.875617 7.029475 7.714459 9.847543 9.094846 10.059981 4.002462 2.178262 1.103424 4.587191 5.004126 6.845226 9.151113 7.050305 10.759263 11.108401 9.232294 10.699918 3.114485 2.549226 1.791086 0.000000 2.677724 4.662551 8.411554 9.717975 7.438347 6.327584 8.632543 4.874700 7.071680 7.739388 9.901487 9.127991 10.106734 4.009164 2.178667 1.103444 4.895303 4.658850 6.886425 9.211841 7.058984 10.820618 11.158225 9.245973 10.730316 2.549790 3.114696 1.791068 1.789427 0.000000 1.1675590 0.2216639 0.1870063 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= 184 184 184 184 184 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 7750 NPrTT= 39718 LenC2= 6750 LenP2D= 22171. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 4.09D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 183 183 183 183 183 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -724.389593743539 -724.420168111968 -0.030574368428 -724.611908327096 -0.191740215129 -723.883946456085 0.727961871011 -724.627402077579 -0.743455621493 -724.704014696136 -0.076612618557 -724.705733512387 -0.001718816251 -724.705807456545 -0.000073944157 -724.705822818964 -0.000015362419 -724.705825618956 -0.000002799992 -724.705712770271 0.000112848685 -724.705713144374 -0.000000374103 -724.705713072888 0.000000071486 -724.705713226905 -0.000000154017 -724.705713238704 -0.000000011799 -724.705713239177 -0.000000000473 -724.705713239300 -0.000000000123 -724.705713239312 -0.000000000012 -724.705713239 18 7.218590505194e+02 -3.748766567384e+03 1.273375673839e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326699. IVT= 126898 IEndB= 126898 NGot= 939524096 MDV= 781572938 LenX= 781572938 LenY= 781537153 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.34053214e-01 -1.69145011e-01 -3.45337981e-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 8 8 7 7 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 1 0.000437844 -0.018365394 -0.004753192 0.005297471 0.062653105 0.021684803 0.004973720 -0.019467776 -0.010107318 0.000729017 0.008971866 -0.002823983 -0.000519975 0.014373400 0.004706579 -0.008981618 0.004500212 0.003608129 0.001948211 0.006371741 0.002341090 -0.002334776 -0.009385386 -0.011009164 -0.004281750 0.002505421 0.002115079 0.004558291 0.003230357 0.000083388 0.008630748 0.017485151 0.004365480 -0.012785556 -0.015404700 0.002510581 -0.001142789 -0.015818221 -0.006233498 -0.005697545 -0.049865385 -0.022742444 0.000527443 -0.000607112 -0.000211533 0.006277835 -0.005200942 0.001137331 0.003351546 0.008674971 0.000920043 0.002775041 -0.000393400 0.002508323 0.001207932 0.003099756 0.000934174 -0.005643808 0.012577336 0.007532944 0.003528587 -0.006992550 -0.004083635 -0.005097654 0.003201227 0.002792860 -0.005510020 -0.002462126 0.000874721 0.008965294 -0.007036220 -0.004218295 -0.011976791 -0.001898492 0.003122547 0.003448181 0.001536965 0.002544055 0.003786692 0.001803173 0.000907219 0.005423206 0.001184099 0.002360680 -0.002255760 -0.000666968 0.003139663 0.000360985 0.001395891 -0.004006629 0.062653105 0.011145970 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -724.717083835861 -724.717129530910 -0.000045695049 -724.717250624239 -0.000121093329 -724.717249923453 0.000000700786 -724.717250966733 -0.000001043281 -724.717250968206 -0.000000001472 -724.717251015519 -0.000000047314 -724.717251017043 -0.000000001524 -724.717251017480 -0.000000000437 -724.717251017475 0.000000000005 -724.717251017488 -0.000000000013 -724.717251017 11 7.211819419865e+02 -3.715662955929e+03 1.257341616833e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326699. IVT= 126898 IEndB= 126898 NGot= 939524096 MDV= 781572938 LenX= 781572938 LenY= 781537153 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.798743 -18.757223 -14.026471 -13.990717 -10.025700 -9.953632 -9.933128 -9.917450 -9.913962 -9.913705 -9.895923 -9.894544 -9.889902 -9.889260 -9.887664 -9.881795 -1.001553 -0.924426 -0.879591 -0.821565 -0.740193 -0.725220 -0.701070 -0.664826 -0.643949 -0.631881 -0.576224 -0.554438 -0.532821 -0.516599 -0.489453 -0.478713 -0.455016 -0.447959 -0.435939 -0.431424 -0.413153 -0.402021 -0.397718 -0.373920 -0.366667 -0.358728 -0.357243 -0.349926 -0.343128 -0.337990 -0.334769 -0.325673 -0.311470 -0.308198 -0.298514 -0.285752 -0.252772 -0.237357 -0.225036 -0.222581 -0.168038 -0.145896 -0.040610 -0.029749 0.017467 0.040367 0.055468 0.063235 0.073039 0.088578 0.100845 0.107471 0.113028 0.116406 0.135294 0.139911 0.148188 0.155498 0.162962 0.164815 0.168198 0.180478 0.185488 0.187334 0.188471 0.200869 0.207346 0.216527 0.225919 0.234123 0.248849 0.252288 0.264985 0.271461 0.276571 0.280055 0.286701 0.292046 0.302998 0.306675 0.312016 0.321894 0.343925 0.350255 0.354791 0.357071 0.367856 0.372250 0.384168 0.389925 0.394102 0.403145 0.405754 0.420384 0.433095 0.434356 0.443442 0.454421 0.459185 0.467125 0.475930 0.492504 0.495051 0.513556 0.519962 0.522046 0.561739 0.568426 0.572616 0.595106 0.605765 0.620896 0.657092 0.665396 0.681163 0.706749 0.719713 0.728027 0.775077 0.787629 0.813276 0.822674 0.834580 0.841291 0.856689 0.866610 0.910783 0.917249 0.927133 0.944103 0.954896 0.972121 0.989302 0.993913 1.021920 1.043192 1.065068 1.070857 1.082401 1.086644 1.109540 1.113526 1.137776 1.148100 1.180368 1.211499 1.247369 1.268604 1.316540 1.361235 1.391987 1.443760 1.478335 1.509938 1.650836 1.754731 22.305094 22.453861 22.494032 22.531322 22.585927 22.612281 22.622897 22.651302 22.682074 22.723662 22.766856 22.823217 31.501579 31.530056 41.511891 41.552814 29.115636 29.117036 22.045426 22.047384 15.957137 15.959762 15.957924 15.954074 15.955164 15.955404 15.955524 15.956607 15.953110 15.954292 15.955729 15.954432 2.485162 2.813820 1.818800 1.843323 1.631204 1.543303 1.559012 1.567240 1.734434 1.650070 1.567299 1.523379 1.543665 1.617333 1.482351 1.477778 1.351537 1.555335 1.129678 1.627191 1.561826 1.013847 1.891856 1.255780 1.501899 1.173174 1.343022 1.518058 1.443013 1.259198 1.457881 1.605077 1.381698 1.194338 2.038149 1.553059 2.220470 1.271704 1.299420 2.431078 1.306199 1.553669 2.249116 1.433334 1.700415 1.574597 1.876051 1.573148 1.271565 1.180448 1.154000 1.272989 1.161402 1.156044 1.773418 1.281231 1.406768 1.431859 1.115809 1.243822 1.470627 1.357747 1.521499 1.170459 1.394033 1.894562 1.700758 1.346161 1.213475 1.299873 1.452539 1.089356 1.792254 1.454158 1.503171 1.172579 1.462513 1.505689 1.247178 1.900314 1.322985 2.401890 1.474963 1.999965 1.685326 1.361502 1.920474 1.994448 1.494989 2.267754 1.709483 1.385709 2.051127 2.346325 1.495574 2.519813 2.414497 2.464251 2.321312 1.479187 2.376322 1.767043 2.341984 2.344019 2.553752 1.624284 2.336516 1.876386 1.800629 1.974872 2.350655 2.446336 2.478241 2.994324 2.632340 2.926141 2.687981 2.436628 2.368026 2.507012 2.611167 2.779454 2.672012 2.605421 2.887798 2.988654 2.810015 3.000130 2.904413 2.990694 2.890031 3.000331 2.802770 2.820323 2.955118 2.828431 2.462296 2.618937 2.905041 2.630436 2.730602 2.646402 2.823326 2.825986 2.662164 2.725241 2.796476 2.770141 2.795533 3.000487 3.268535 3.280281 2.968631 3.786181 5.039582 5.368404 57.410812 57.402787 57.404379 57.407795 57.407127 57.396361 57.393964 57.400777 57.392581 57.399153 57.390854 57.382587 80.072136 80.070971 105.850464 105.840643 7.211819419865D+02 PT2871.100S 2018-01-27T22:59:13.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O O N N 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 H -0.253826 -0.226375 -0.413129 -0.650172 0.137397 0.324287 0.213382 -0.642304 -0.392330 -0.595188 -0.323778 0.409119 -0.392752 0.261065 -0.231539 -0.682529 0.249546 0.247477 0.302030 0.296252 0.230479 0.228879 0.222640 0.277748 0.278354 0.224584 0.226246 0.211049 0.232943 0.230442 0.00000 -9.95363 -9.93313 -9.91745 -9.91396 -9.91371 -9.89592 -9.89454 -9.88990 -9.88926 -9.88766 -9.88180 -1.00155 -0.92443 -0.87959 -0.82157 -0.74019 -0.72522 -0.70107 -0.66483 -0.64395 -0.63188 -0.57622 -0.55444 -0.53282 -0.51660 -0.48945 -0.47871 -0.45502 -0.44796 -0.43594 -0.43142 -0.41315 -0.40202 -0.39772 -0.37392 -0.36667 -0.35873 -0.35724 -0.34993 -0.34313 -0.33799 -0.33477 -0.32567 -0.31147 -0.30820 -0.29851 -0.28575 -0.25277 -0.23736 -0.22504 -0.22258 -0.16804 -0.14590 -0.04061 -0.02975 0.01747 0.04037 0.05547 0.06323 0.07304 0.08858 0.10085 0.10747 0.11303 0.11641 0.13529 0.13991 0.14819 0.15550 0.16296 0.16481 0.16820 0.18048 0.18549 0.18733 0.18847 0.20087 0.20735 0.21653 0.22592 0.23412 0.24885 0.25229 0.26498 0.27146 0.27657 0.28006 0.28670 0.29205 0.30300 0.30667 0.31202 0.32189 0.34392 0.35026 0.35479 0.35707 0.36786 0.37225 0.38417 0.38992 0.39410 0.40314 0.40575 0.42038 0.43309 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26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 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 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 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 1.13242 0.85925 0.95151 0.90383 0.97457 1.18661 1.24978 0.15455 0.39246 0.46305 1.13252 0.85918 0.97456 0.86095 1.31034 1.05132 1.01891 0.44188 0.23591 0.36775 1.15912 0.83117 0.82394 0.72707 0.97638 1.00766 1.13901 0.12182 0.19417 0.43147 1.15901 0.83144 0.80723 0.75895 0.97025 0.98261 1.20418 0.21159 0.25280 0.54089 1.17431 0.81382 0.74792 0.48488 0.89991 0.90518 0.81907 -0.11488 -0.05479 0.18327 1.17424 0.81404 0.73860 0.38374 0.88015 0.88787 0.86016 -0.15064 -0.08794 0.20378 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0.50877 0.26141 0.50881 0.26155 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 O O N N 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 H -0.268027 -0.253308 -0.411794 -0.718950 0.141325 0.295991 0.221019 -0.608459 -0.392837 -0.617041 -0.322671 0.534426 -0.431302 0.255380 -0.225743 -0.673553 0.253426 0.254143 0.298763 0.298848 0.219908 0.220994 0.209181 0.297949 0.298051 0.226816 0.227344 0.210660 0.229814 0.229642 0.00000 -4.34999247e-02 -5.10695473e-01 -1.65926521e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1106 -1.2981 -0.4217 1.3693 -69.4596 -81.2358 -96.4595 -1.5703 -0.3799 6.9157 12.9254 1.1492 -14.0746 -1.5703 -0.3799 6.9157 5.1148 -7.2348 -1.0772 -66.3805 -25.0142 -7.0400 3.4430 1.0986 -6.0878 -29.2264 -4911.0517 -884.9825 -259.5491 -34.0532 -32.3044 -135.5993 -73.6180 -104.6957 -179.1999 -1064.3078 -1069.1812 -200.5906 6.2116 -6.3202 -61.3933 0 -724.717251 5.345E-9 1.754E-5 9.6096829,0.854404,-10.4640869,-1.167455,-0.2824141,5.1416503 C01 [X(C12H14N2O2)] -0.0434999 -0.5106955 -0.1659265 @ -0.000006403 -0.000020408 -0.000008286 0.000009653 0.000069003 0.000044344 0.000011846 -0.000014829 -0.000024954 -0.000012315 -0.000004899 -0.000023633 0.000014801 0.000033704 -0.000008138 -0.000003789 -0.000024565 0.000028597 0.000016277 -0.000024092 0.000020315 -0.000023966 -0.000023288 -0.000019816 -0.000011830 0.000036987 -0.000022476 -0.000033269 -0.000021939 -0.000001674 -0.000016056 -0.000005630 0.000004869 0.000047045 0.000015329 -0.000010408 -0.000003729 0.000016623 0.000012391 0.000003125 -0.000041114 -0.000044073 -0.000006403 0.000007078 0.000001281 0.000005168 -0.000021015 -0.000006233 -0.000005000 0.000002189 0.000007681 0.000013913 0.000012909 0.000012541 -0.000002168 -0.000005777 0.000012473 -0.000005125 0.000008257 -0.000001482 0.000004369 -0.000003669 -0.000000033 0.000001091 0.000003028 -0.000001602 -0.000001840 -0.000007107 -0.000000560 0.000009733 -0.000011982 0.000007477 -0.000009159 -0.000004418 0.000012306 0.000001901 0.000001197 0.000002980 0.000001780 0.000009556 0.000000302 -0.000001151 0.000010246 0.000004649 0.000000394 0.000004315 0.000002118 0.000001106 0.000004311 -0.000000955 204.1405999999999 AuxInfo=1/0/N:16,15,13,11,8,10,9,6,12,5,7,14,4,3,2,1/CRV:3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1/rA:30OO1NNC3C3C3CC3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;s5;s3s5;s6;s3s6;s5;s7;s4s10;s11s12;s1s2s8;s1;s15;s8;s8;s9;s3;s10;s11;s13;s4;s4;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000248134 EM64L-G09RevD.01 27-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C12H14N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 204.1405999999999 0 1 AuxInfo=1/0/N:16,15,13,11,8,10,9,6,12,5,7,14,4,3,2,1/CRV:3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1/rA:30OO1NNC3C3C3CC3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;s5;s3s5;s6;s3s6;s5;s7;s4s10;s11s12;s1s2s8;s1;s15;s8;s8;s9;s3;s10;s11;s13;s4;s4;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5131.inp" -scrdir="/scratch/" chk=000248134-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 000248134 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 16 16 14 14 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 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 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 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 (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| 0.000142 0.000039 0.105184 0.031543 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.009444e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1012.4221876222 188 440 188 58 58 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 30 30 30 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 0 204.1405999999999 AuxInfo=1/0/N:16,15,13,11,8,10,9,6,12,5,7,14,4,3,2,1/CRV:3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1/rA:30OO1NNC3C3C3CC3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;s5;s3s5;s6;s3s6;s5;s7;s4s10;s11s12;s1s2s8;s1;s15;s8;s8;s9;s3;s10;s11;s13;s4;s4;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.326009 0.000000 5.815469 4.317832 0.000000 7.772542 7.973270 5.607425 0.000000 4.991770 4.458625 2.286567 3.741069 0.000000 3.769809 3.004853 2.283549 5.080182 1.453811 0.000000 6.096421 5.078429 1.403955 4.226976 1.437920 2.328522 0.000000 2.384109 2.499148 3.758381 5.641913 2.610097 1.506832 3.778653 0.000000 4.473628 2.928822 1.400307 6.015164 2.290819 1.397520 2.287098 2.626609 0.000000 5.536240 5.524643 3.626828 2.454785 1.419781 2.636592 2.469922 3.266955 3.693994 0.000000 7.413201 6.488070 2.563516 3.747668 2.485844 3.675107 1.410049 5.051671 3.673274 2.877930 0.000000 6.953264 6.839423 4.203813 1.404468 2.447869 3.863796 2.823032 4.669144 4.672531 1.417350 2.480833 0.000000 7.765064 7.235427 3.777744 2.450381 2.827105 4.252297 2.416700 5.392491 4.649286 2.469936 1.407000 1.436278 0.000000 1.401157 1.252358 4.465092 7.161330 3.949242 2.581527 4.885411 1.520984 3.097615 4.770003 6.253914 6.157640 6.775361 0.000000 1.495275 2.742203 6.861708 9.263589 6.352710 5.030389 7.340865 3.778129 5.468030 6.998944 8.704219 8.414168 9.161808 2.456930 0.000000 2.424023 4.232679 8.190194 9.903487 7.393770 6.193049 8.519139 4.789526 6.818882 7.817649 9.831271 9.225722 10.130454 3.727558 1.525232 0.000000 2.538397 3.202355 4.355864 5.420428 2.901791 2.163377 4.177115 1.109301 3.359324 3.223179 5.328450 4.604570 5.483501 2.125958 3.972356 4.754333 0.000000 2.597698 3.159283 4.343876 5.485562 2.930869 2.162935 4.189297 1.110625 3.334193 3.280564 5.350265 4.659327 5.523051 2.123573 4.007825 4.828303 1.754927 0.000000 4.357202 2.364434 2.181001 7.091014 3.354854 2.241357 3.316820 3.047320 1.086316 4.737351 4.663067 5.756488 5.711095 2.965105 5.084733 6.537847 3.841541 3.798222 0.000000 6.621714 4.893553 1.016642 6.364006 3.270720 3.258910 2.160455 4.695153 2.151941 4.557598 2.935794 4.965814 4.297628 5.237581 7.553181 8.943881 5.313499 5.295576 2.563102 0.000000 5.083229 5.529799 4.480481 2.698560 2.194077 2.977499 3.471815 3.071557 4.258138 1.097226 3.975124 2.183112 3.465476 4.579012 6.577231 7.214631 2.817757 2.892048 5.211320 5.460984 0.000000 8.288932 7.142697 2.914575 4.624100 3.486557 4.520437 2.193832 5.968057 4.229560 3.973889 1.096030 3.471718 2.174949 7.058992 9.513028 10.710932 6.299221 6.313548 5.095514 2.903415 5.071047 0.000000 8.847642 8.324552 4.709082 2.666717 3.924111 5.347605 3.414383 6.480526 5.686924 3.455614 2.168882 2.189501 1.097135 7.871828 10.252830 11.200625 6.535982 6.577268 6.730862 5.091157 4.361142 2.498045 0.000000 7.501040 7.997962 6.164887 1.014776 4.082825 5.267610 4.843130 5.557285 6.367486 2.674583 4.583566 2.112523 3.377638 7.065435 8.994844 9.491349 5.223728 5.296166 7.410898 7.003580 2.486710 5.528820 3.679594 0.000000 8.775394 8.895241 6.211830 1.014658 4.556533 5.952921 4.808261 6.612144 6.778993 3.374871 4.054093 2.111887 2.652106 8.127760 10.264183 10.917371 6.406877 6.469509 7.864306 6.869362 3.709767 4.755550 2.431997 1.743302 0.000000 2.120833 2.694206 6.887002 9.645128 6.587268 5.219860 7.475965 4.101595 5.496857 7.332948 8.857114 8.734139 9.400116 2.714861 1.105249 2.200862 4.554175 4.210508 5.001187 7.508768 6.989707 9.612311 10.493123 9.428654 10.633276 0.000000 2.120744 2.673191 6.822318 9.619668 6.549115 5.186365 7.419575 4.103071 5.443046 7.306903 8.797194 8.699758 9.350170 2.705549 1.105134 2.200802 4.221668 4.589761 4.944990 7.434740 6.981129 9.543655 10.440453 9.415360 10.602787 1.788664 0.000000 3.397458 4.875120 9.023440 10.996377 8.387997 7.130025 9.453932 5.781533 7.632099 8.878071 10.794075 10.290576 11.155830 4.590014 2.166184 1.105364 5.792795 5.853825 7.233019 9.716643 8.303903 11.637557 12.233945 10.594756 12.009679 2.550946 2.550877 0.000000 2.677339 4.649967 8.358218 9.692526 7.404237 6.299596 8.583355 4.875617 7.029475 7.714459 9.847543 9.094846 10.059981 4.002462 2.178262 1.103424 4.587191 5.004126 6.845226 9.151114 7.050305 10.759264 11.108401 9.232294 10.699918 3.114485 2.549226 1.791086 0.000000 2.677724 4.662551 8.411553 9.717975 7.438347 6.327585 8.632543 4.874700 7.071679 7.739388 9.901487 9.127991 10.106734 4.009164 2.178667 1.103444 4.895303 4.658850 6.886425 9.211841 7.058984 10.820618 11.158225 9.245973 10.730317 2.549790 3.114697 1.791067 1.789428 0.000000 C12H14N2O2 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 0 204.1405999999999 AuxInfo=1/0/N:16,15,13,11,8,10,9,6,12,5,7,14,4,3,2,1/CRV:3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1/rA:30OO1NNC3C3C3CC3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;s5;s3s5;s6;s3s6;s5;s7;s4s10;s11s12;s1s2s8;s1;s15;s8;s8;s9;s3;s10;s11;s13;s4;s4;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1675592 0.2216639 0.1870064 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= 7750 NPrTT= 39718 LenC2= 6750 LenP2D= 22171. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 4.09D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 183 183 183 183 183 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -724.404356461415 -724.395459183677 0.008897277738 -724.594371313024 -0.198912129347 -724.557199535935 0.037171777089 -724.696187649837 -0.138988113901 -724.715314409998 -0.019126760162 -724.716683713189 -0.001369303190 -724.717086233806 -0.000402520617 -724.717100627725 -0.000014393919 -724.717240753507 -0.000140125782 -724.717238515046 0.000002238461 -724.717241420757 -0.000002905711 -724.717241395500 0.000000025257 -724.717241452489 -0.000000056989 -724.717241460236 -0.000000007746 -724.717241460448 -0.000000000212 -724.717241460492 -0.000000000045 -724.717241460498 -0.000000000006 -724.717241460 18 7.211820349953e+02 -3.715663302818e+03 1.257341838740e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=161327011. IVT= 127210 IEndB= 127210 NGot= 939524096 MDV= 781572626 LenX= 781572626 LenY= 781536841 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= 17766 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523604 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=161208748. 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 8.11D-15 1.08D-09 XBig12= 4.02D+02 1.10D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 8.11D-15 1.08D-09 XBig12= 1.45D+02 3.41D+00. 90 vectors produced by pass 2 Test12= 8.11D-15 1.08D-09 XBig12= 7.97D-01 6.77D-02. 90 vectors produced by pass 3 Test12= 8.11D-15 1.08D-09 XBig12= 3.15D-04 1.53D-03. 65 vectors produced by pass 4 Test12= 8.11D-15 1.08D-09 XBig12= 2.87D-08 1.77D-05. 8 vectors produced by pass 5 Test12= 8.11D-15 1.08D-09 XBig12= 2.20D-12 1.17D-07. 2 vectors produced by pass 6 Test12= 8.11D-15 1.08D-09 XBig12= 8.60D-16 4.31D-09. InvSVY: IOpt=1 It= 1 EMax= 4.75D-15 Solved reduced A of dimension 435 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 153.09 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 215.492 -14.578 168.737 0.905 0.820 75.034 354.620 -41.900 371.316 2.872 2.451 116.099 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1465.700S 2018-01-27T23:05:37.000+01:00 -18.79874 -18.75723 -14.02647 -13.99072 -10.02570 -9.95363 -9.93312 -9.91745 -9.91396 -9.91370 -9.89592 -9.89454 -9.88990 -9.88925 -9.88766 -9.88179 -1.00155 -0.92443 -0.87959 -0.82156 -0.74019 -0.72522 -0.70107 -0.66482 -0.64395 -0.63188 -0.57622 -0.55444 -0.53282 -0.51660 -0.48945 -0.47871 -0.45502 -0.44796 -0.43594 -0.43142 -0.41315 -0.40202 -0.39772 -0.37392 -0.36666 -0.35872 -0.35724 -0.34992 -0.34313 -0.33799 -0.33477 -0.32567 -0.31147 -0.30819 -0.29851 -0.28575 -0.25277 -0.23735 -0.22504 -0.22258 -0.16804 -0.14590 -0.04061 -0.02975 0.01747 0.04037 0.05547 0.06324 0.07304 0.08858 0.10086 0.10748 0.11303 0.11642 0.13530 0.13992 0.14819 0.15550 0.16296 0.16482 0.16821 0.18048 0.18548 0.18734 0.18847 0.20087 0.20735 0.21653 0.22591 0.23413 0.24885 0.25231 0.26499 0.27147 0.27658 0.28011 0.28673 0.29205 0.30307 0.30668 0.31201 0.32190 0.34394 0.35026 0.35480 0.35706 0.36786 0.37224 0.38416 0.38992 0.39413 0.40314 0.40577 0.42038 0.43310 0.43436 0.44342 0.45445 0.45921 0.46710 0.47593 0.49254 0.49506 0.51355 0.51997 0.52204 0.56175 0.56848 0.57263 0.59511 0.60571 0.62089 0.65709 0.66540 0.68115 0.70674 0.71972 0.72806 0.77508 0.78763 0.81328 0.82268 0.83454 0.84128 0.85670 0.86662 0.91078 0.91725 0.92713 0.94409 0.95489 0.97212 0.98930 0.99391 1.02192 1.04321 1.06508 1.07087 1.08241 1.08664 1.10954 1.11353 1.13783 1.14811 1.18037 1.21151 1.24737 1.26861 1.31654 1.36131 1.39198 1.44377 1.47834 1.50990 1.65084 1.75475 22.30510 22.45386 22.49404 22.53132 22.58593 22.61228 22.62290 22.65130 22.68208 22.72366 22.76686 22.82322 31.50158 31.53005 41.51189 41.55281 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 O O N N 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 H -0.268029 -0.253295 -0.411821 -0.718973 0.141476 0.296184 0.221029 -0.608486 -0.393109 -0.617194 -0.322696 0.534481 -0.431356 0.255367 -0.225675 -0.673554 0.253412 0.254132 0.298893 0.298854 0.219933 0.220989 0.209190 0.297952 0.298058 0.226806 0.227329 0.210655 0.229811 0.229638 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 O O N N C C C C C C C C C C C C -0.268029 -0.253295 -0.112967 -0.122963 0.141476 0.296184 0.221029 -0.100942 -0.094216 -0.397261 -0.101707 0.534481 -0.222166 0.255367 0.228461 -0.003451 0.00000 -8.91585719e-02 5.31123508e-01 -1.55915593e-02 2.15491798e+02 -1.45775793e+01 1.68736954e+02 9.05123099e-01 8.19540255e-01 7.50340589e+01 -10.8930 -3.3713 -0.0005 -0.0004 -0.0002 4.1647 13.4076 27.0213 54.6243 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.4132 26.7965 54.5956 69.3664 126.2124 138.8327 152.5106 154.8182 206.8440 247.5209 263.8975 282.6881 303.4605 317.1928 340.3356 357.9230 385.0145 425.6836 445.2077 471.6863 500.5709 538.1420 592.6557 599.0278 644.5948 679.5122 725.7437 750.5291 756.2209 789.5421 798.7632 814.7629 831.9771 841.1632 846.8451 910.0080 916.4834 929.3832 946.8026 1023.2208 1031.5928 1045.5493 1094.5749 1105.1878 1115.8140 1136.3429 1146.6753 1196.1084 1232.1952 1238.1431 1249.4285 1250.6058 1296.8144 1328.4761 1347.1361 1362.8363 1397.6790 1400.9405 1432.2481 1437.8828 1463.5407 1468.4975 1474.0621 1487.0019 1498.3637 1568.4122 1598.7418 1635.9254 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