Gaussian 09 GINC-KIMIK2075 CBGUSER 000231220 EM64L-G09RevD.01 3-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 172.0972 0 1 AuxInfo=1/0/N:12,13,9,7,11,8,10,6,4,5,3,1,2/CRV:5.3,6.3,7.3,11.1,12.1,13.1/rA:25O1O1O1NNCCC3CC3C3CCHHHHHHHHHHHH/rB:;;;;s4;s6;s1s5s6;s7;s2s4s5;s3s6;s9;s5;s7;s7;s4;s9;s9;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12143.inp" -scrdir="/scratch/" chk=000231220.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 000231220 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 16 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 0 2 2 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 9 9 9 11 12 12 12 13 13 13 8 10 11 6 10 16 8 10 13 7 8 11 9 14 15 12 17 18 19 20 21 22 23 24 25 1.2014 1.204 1.2014 1.4936 1.4289 1.0206 1.4187 1.4399 1.4753 1.5318 1.5617 1.5551 1.5349 1.1145 1.1085 1.5256 1.1065 1.1129 1.1002 1.0958 1.0973 1.097 1.1055 1.1045 1.1056 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 10 8 8 10 4 4 4 7 7 8 6 6 6 9 9 14 1 1 5 7 7 7 12 12 17 2 2 4 3 3 6 9 9 9 20 20 21 5 5 5 23 23 24 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 10 16 16 10 13 13 7 8 11 8 11 11 9 14 15 14 15 15 5 6 6 12 17 18 17 18 18 4 5 5 6 19 19 20 21 22 21 22 22 23 24 25 24 25 25 110.7992 117.3819 118.8894 112.6884 124.5034 122.7553 114.2867 103.307 106.1282 109.4682 114.1938 108.7902 113.507 108.2859 109.9908 109.0292 109.9833 105.7313 125.6774 128.5148 105.8075 111.1522 110.8377 109.304 109.63 109.6228 106.1653 126.7686 126.6897 106.4878 122.1667 124.0233 113.8074 112.105 111.6455 111.0098 107.4554 107.3488 107.0158 109.9133 110.7642 110.0758 108.5501 109.0618 108.4305 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 16 16 16 6 6 16 16 10 10 13 13 8 8 13 13 8 8 8 10 10 10 4 4 4 8 8 8 11 11 11 4 4 7 7 11 11 4 4 7 7 8 8 6 6 6 14 14 14 15 15 15 7 7 7 17 17 17 18 18 18 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 10 10 10 10 8 8 8 8 10 10 10 10 13 13 13 13 13 13 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 7 8 11 7 8 11 2 5 2 5 1 6 1 6 2 4 2 4 23 24 25 23 24 25 9 14 15 9 14 15 9 14 15 1 5 1 5 1 5 3 19 3 19 3 19 12 17 18 12 17 18 12 17 18 20 21 22 20 21 22 20 21 22 -109.2869 9.5592 123.9491 31.8593 150.7054 -94.9047 173.1875 -9.3511 32.6984 -149.8402 -179.4336 0.7525 -2.021 178.165 -177.3237 5.2124 5.2117 -172.2522 27.7418 -92.2066 147.8889 -155.097 84.9547 -34.9499 -61.6904 177.0981 62.0066 -176.9892 61.7993 -53.2922 60.7784 -60.433 -175.5245 174.1216 -6.0715 -63.7453 116.0616 61.6643 -118.5288 130.444 -48.9906 3.6241 -175.8106 -118.9786 61.5868 175.7816 53.5942 -63.0828 -63.4246 174.388 57.7109 52.0805 -70.1069 173.216 -61.0598 59.5712 178.8903 61.8255 -177.5435 -58.2245 177.9919 -61.3771 57.942 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 143 150 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5253 NPrTT= 26874 LenC2= 4936 LenP2D= 17097. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 2.23D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 143 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00044 0.00266 0.00315 0.00397 0.00421 0.00443 0.00561 0.01029 0.01353 0.02542 0.03687 0.03782 0.04130 0.04299 0.04817 0.04881 0.05102 0.05528 0.05586 0.06137 0.07021 0.07522 0.07962 0.08603 0.09093 0.11902 0.12343 0.12881 0.15495 0.15700 0.15766 0.15989 0.16021 0.16078 0.16284 0.17259 0.19092 0.21427 0.21834 0.22699 0.24046 0.24928 0.24983 0.25592 0.26778 0.27500 0.28944 0.29998 0.30906 0.31275 0.32310 0.32809 0.32894 0.33020 0.33150 0.33293 0.33640 0.33916 0.34035 0.34162 0.34265 0.35638 0.37256 0.39337 0.41038 0.44500 0.85703 1.03261 1.03978 RFO step: Lambda=-9.55031087D-08. 1 2 3 0.00109622 0.00000170 0.00000000 0.00000161 0.00000013 0.00000013 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 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 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 2.36688 2.36620 2.35502 2.78256 2.62644 1.92346 2.63858 2.71811 2.76934 2.92606 2.96529 2.93461 2.92086 2.08909 2.09200 2.91822 2.09724 2.09043 2.11610 2.09020 2.08908 2.08754 2.08479 2.08396 2.08181 1.99248 2.17001 2.11861 1.96380 2.17602 2.14168 2.01498 1.76322 1.89993 1.93328 1.96816 1.86869 1.99460 1.86462 1.89649 1.91603 1.91411 1.87377 2.21397 2.20823 1.86095 1.94261 1.92072 1.91608 1.90069 1.90770 1.87468 2.24736 2.19237 1.84345 2.17077 2.13871 1.97370 1.94059 1.93310 1.94149 1.88151 1.88283 1.88187 1.92972 1.92495 1.87789 1.89587 1.91598 1.91957 -2.10183 -0.01572 1.94762 0.97109 3.05720 -1.26265 3.13013 -0.00736 0.05496 -3.08253 3.09251 -0.04136 0.01200 -3.12187 -3.10606 0.03160 -0.02416 3.11350 1.04544 -1.05173 3.13765 -2.02909 2.15693 0.06313 -1.01990 3.14049 1.12387 -3.00985 1.15054 -0.86608 1.17941 -0.94339 -2.96001 -3.10057 0.03334 -0.95682 2.17709 1.19561 -1.95366 2.54667 -0.59289 0.28680 -2.85276 -1.84394 1.29969 -3.13554 1.03883 -1.02101 -1.04127 3.13309 1.07326 1.01348 -1.09535 3.12801 -1.04251 1.04911 -3.14142 1.07802 -3.11354 -1.02088 3.12125 -1.07032 1.02235 -0.00010 -0.00003 0.00005 -0.00010 0.00002 0.00000 0.00002 -0.00008 -0.00002 0.00004 0.00003 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00001 -0.00002 0.00003 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00003 0.00000 -0.00003 0.00002 -0.00004 0.00002 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00002 -0.00001 0.00002 0.00002 -0.00001 0.00000 0.00000 0.00003 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00003 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00006 -0.00003 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -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 -0.00003 -0.00001 0.00001 -0.00010 -0.00001 0.00000 -0.00003 0.00001 -0.00001 0.00011 0.00007 -0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00002 0.00002 0.00000 0.00000 0.00001 0.00004 -0.00002 -0.00002 0.00004 -0.00002 -0.00002 0.00001 -0.00006 0.00004 0.00004 0.00000 0.00010 -0.00002 -0.00012 0.00002 -0.00004 -0.00003 0.00009 0.00001 -0.00002 0.00000 0.00000 0.00003 -0.00002 0.00004 -0.00002 0.00003 0.00001 -0.00007 0.00001 0.00002 0.00000 -0.00002 -0.00005 0.00002 0.00004 -0.00002 -0.00003 0.00003 0.00000 0.00000 0.00002 0.00029 0.00004 -0.00032 0.00002 -0.00017 0.00015 0.00007 0.00006 0.00011 0.00009 0.00008 0.00013 -0.00010 -0.00001 -0.00012 -0.00003 0.00018 0.00010 0.00018 0.00011 0.00003 -0.00006 0.00001 -0.00007 0.00330 0.00306 0.00305 0.00331 0.00307 0.00306 -0.00002 0.00002 -0.00001 -0.00003 0.00001 -0.00002 0.00005 0.00008 0.00006 -0.00017 -0.00009 -0.00013 -0.00005 -0.00028 -0.00020 0.00013 0.00013 0.00008 0.00009 0.00017 0.00018 -0.00004 -0.00006 -0.00008 -0.00009 -0.00012 -0.00013 -0.00011 -0.00013 -0.00014 0.00007 0.00004 0.00006 0.00007 0.00004 0.00007 0.00004 0.00001 0.00004 -0.00012 -0.00005 0.00003 -0.00030 0.00008 0.00000 0.00012 -0.00022 -0.00005 0.00003 0.00010 0.00004 0.00000 -0.00003 0.00007 -0.00005 0.00003 -0.00007 0.00008 0.00003 0.00003 -0.00001 -0.00003 -0.00004 0.00005 0.00011 0.00006 -0.00016 0.00007 -0.00012 0.00006 0.00009 -0.00001 0.00014 -0.00017 0.00000 -0.00006 -0.00012 -0.00014 0.00005 0.00013 -0.00003 0.00012 -0.00003 0.00014 -0.00011 0.00000 0.00006 -0.00011 0.00005 0.00001 -0.00001 -0.00005 0.00013 -0.00008 0.00013 -0.00007 -0.00006 0.00004 0.00004 -0.00009 0.00000 0.00001 0.00001 -0.00027 0.00022 0.00017 0.00003 -0.00007 -0.00007 -0.00024 -0.00040 -0.00042 -0.00003 -0.00020 -0.00022 -0.00008 0.00024 -0.00029 0.00003 -0.00041 -0.00031 -0.00062 -0.00052 0.00037 0.00006 0.00057 0.00026 0.00052 0.00053 0.00038 0.00029 0.00030 0.00015 -0.00047 -0.00046 -0.00056 -0.00040 -0.00038 -0.00048 -0.00020 -0.00019 -0.00029 0.00051 0.00041 0.00053 0.00042 0.00038 0.00028 0.00047 0.00036 0.00024 0.00013 0.00049 0.00038 -0.00057 -0.00068 -0.00063 -0.00073 -0.00084 -0.00080 -0.00053 -0.00064 -0.00059 0.00021 0.00026 0.00023 0.00033 0.00038 0.00035 0.00035 0.00040 0.00037 -0.00015 -0.00006 0.00005 -0.00039 0.00007 0.00000 0.00009 -0.00021 -0.00006 0.00014 0.00017 0.00003 0.00001 -0.00005 0.00006 -0.00004 0.00002 -0.00005 0.00011 0.00003 0.00003 0.00000 0.00001 -0.00006 0.00003 0.00015 0.00004 -0.00018 0.00009 -0.00018 0.00010 0.00013 -0.00002 0.00024 -0.00019 -0.00013 -0.00004 -0.00015 -0.00016 0.00014 0.00013 -0.00006 0.00012 -0.00003 0.00017 -0.00013 0.00004 0.00005 -0.00008 0.00006 -0.00006 -0.00001 -0.00004 0.00013 -0.00010 0.00008 -0.00006 -0.00002 0.00002 0.00001 -0.00006 0.00000 0.00000 0.00002 0.00002 0.00025 -0.00015 0.00005 -0.00025 0.00008 -0.00017 -0.00034 -0.00031 0.00006 -0.00011 -0.00009 -0.00018 0.00023 -0.00040 0.00000 -0.00023 -0.00021 -0.00044 -0.00041 0.00040 0.00000 0.00058 0.00019 0.00382 0.00358 0.00343 0.00360 0.00336 0.00322 -0.00049 -0.00044 -0.00057 -0.00042 -0.00038 -0.00050 -0.00015 -0.00011 -0.00023 0.00034 0.00031 0.00040 0.00037 0.00010 0.00007 0.00060 0.00049 0.00032 0.00021 0.00066 0.00055 -0.00061 -0.00074 -0.00071 -0.00082 -0.00096 -0.00093 -0.00063 -0.00077 -0.00074 0.00027 0.00030 0.00029 0.00040 0.00042 0.00042 0.00039 0.00041 0.00041 2.36674 2.36615 2.35507 2.78217 2.62651 1.92346 2.63867 2.71790 2.76928 2.92620 2.96546 2.93464 2.92087 2.08904 2.09206 2.91817 2.09726 2.09038 2.11621 2.09023 2.08911 2.08754 2.08480 2.08391 2.08184 1.99263 2.17005 2.11843 1.96389 2.17584 2.14178 2.01512 1.76320 1.90017 1.93309 1.96804 1.86865 1.99444 1.86445 1.89663 1.91616 1.91405 1.87389 2.21394 2.20840 1.86082 1.94265 1.92076 1.91600 1.90075 1.90764 1.87467 2.24733 2.19250 1.84335 2.17085 2.13866 1.97368 1.94061 1.93311 1.94144 1.88152 1.88284 1.88189 1.92973 1.92520 1.87774 1.89592 1.91573 1.91964 -2.10200 -0.01606 1.94731 0.97115 3.05709 -1.26273 3.12995 -0.00713 0.05456 -3.08253 3.09228 -0.04157 0.01157 -3.12228 -3.10566 0.03160 -0.02358 3.11369 1.04926 -1.04814 3.14109 -2.02549 2.16030 0.06634 -1.02039 3.14005 1.12330 -3.01027 1.15016 -0.86658 1.17926 -0.94349 -2.96024 -3.10023 0.03365 -0.95642 2.17746 1.19571 -1.95359 2.54726 -0.59241 0.28712 -2.85255 -1.84328 1.30024 -3.13614 1.03809 -1.02172 -1.04209 3.13214 1.07233 1.01284 -1.09611 3.12727 -1.04224 1.04941 -3.14112 1.07842 -3.11312 -1.02047 3.12164 -1.06990 1.02276 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000104 0.000020 0.005711 0.001096 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.472801e-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 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 9 9 9 11 12 12 12 13 13 13 8 10 11 6 10 16 8 10 13 7 8 11 9 14 15 12 17 18 19 20 21 22 23 24 25 1.2525 1.2521 1.2462 1.4725 1.3899 1.0179 1.3963 1.4384 1.4655 1.5484 1.5692 1.5529 1.5457 1.1055 1.107 1.5443 1.1098 1.1062 1.1198 1.1061 1.1055 1.1047 1.1032 1.1028 1.1016 -DE/DX = -0.0001|-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 = -0.0001|-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 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 6 6 10 8 8 10 4 4 4 7 7 8 6 6 6 9 9 14 1 1 5 7 7 7 12 12 17 2 2 4 3 3 6 9 9 9 20 20 21 5 5 5 23 23 24 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 10 16 16 10 13 13 7 8 11 8 11 11 9 14 15 14 15 15 5 6 6 12 17 18 17 18 18 4 5 5 6 19 19 20 21 22 21 22 22 23 24 25 24 25 25 114.1608 124.3326 121.3873 112.5175 124.6767 122.7093 115.45 101.0249 108.8579 110.7688 112.7675 107.0681 114.2821 106.8347 108.6608 109.7804 109.6707 107.3591 126.8514 126.5222 106.6248 111.3033 110.049 109.7835 108.9017 109.3034 107.4111 128.7644 125.6135 105.6216 124.3758 122.5392 113.0848 111.1874 110.7585 111.2394 107.8027 107.8783 107.823 110.5648 110.2913 107.5949 108.6251 109.7775 109.9831 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 10 10 10 16 16 16 6 6 16 16 10 10 13 13 8 8 13 13 8 8 8 10 10 10 4 4 4 8 8 8 11 11 11 4 4 7 7 11 11 4 4 7 7 8 8 6 6 6 14 14 14 15 15 15 7 7 7 17 17 17 18 18 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 6 6 6 6 6 6 10 10 10 10 8 8 8 8 10 10 10 10 13 13 13 13 13 13 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 7 8 11 7 8 11 2 5 2 5 1 6 1 6 2 4 2 4 23 24 25 23 24 25 9 14 15 9 14 15 9 14 15 1 5 1 5 1 5 3 19 3 19 3 19 12 17 18 12 17 18 12 17 18 20 21 22 20 21 22 20 21 -120.426 -0.9005 111.5902 55.6394 175.1648 -72.3445 179.3432 -0.4219 3.1492 -176.6159 177.1879 -2.3699 0.6876 -178.8702 -177.9641 1.8106 -1.3845 178.3902 59.8992 -60.2595 179.7744 -116.2581 123.5832 3.6171 -58.4358 179.937 64.3932 -172.4516 65.9212 -49.6226 67.5752 -54.052 -169.5959 -177.6497 1.91 -54.8218 124.7379 68.5036 -111.9367 145.9132 -33.9703 16.4325 -163.451 -105.6498 74.4667 -179.6529 59.5205 -58.4993 -59.6603 179.5131 61.4933 58.068 -62.7586 179.2216 -59.7314 60.1094 -179.9899 61.7662 -178.393 -58.4923 178.8346 -61.3246 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 172.0972 AuxInfo=1/0/N:12,13,9,7,11,8,10,6,4,5,3,1,2/CRV:5.3,6.3,7.3,11.1,12.1,13.1/rA:25O1O1O1NNCCC3CC3C3CCHHHHHHHHHHHH/rB:;;;;s4;s6;s1s5s6;s7;s2s4s5;s3s6;s9;s5;s7;s7;s4;s9;s9;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.637220 0.000000 3.782304 5.694396 0.000000 3.571576 2.356069 3.434561 0.000000 2.333282 2.365288 4.551661 2.298472 0.000000 2.493771 3.568807 2.418891 1.493598 2.378783 0.000000 3.118141 4.504813 2.849010 2.541553 3.424425 1.531850 0.000000 1.201404 3.534854 3.457563 2.396541 1.418702 1.561677 2.525866 0.000000 4.588340 5.197482 3.025089 3.102522 4.676058 2.564757 1.534868 3.922719 0.000000 3.530516 1.204009 4.604659 1.428911 1.439898 2.405892 3.447963 2.379476 4.307213 0.000000 3.104437 4.576828 1.201393 2.437141 3.456632 1.555114 2.591816 2.534113 3.127279 3.487747 0.000000 5.544427 6.339491 4.281722 4.471975 5.811206 3.905684 2.524496 5.044914 1.525574 5.521461 4.553954 0.000000 2.965027 2.971914 5.866385 3.711373 1.475272 3.816932 4.771234 2.561307 6.096568 2.558981 4.777298 7.137071 0.000000 2.900219 5.413933 2.787187 3.475634 3.942033 2.158681 1.114468 2.754046 2.171018 4.288949 2.827576 2.790953 5.156337 0.000000 3.304914 4.286304 3.936806 2.825528 3.309157 2.176326 1.108510 2.707524 2.178880 3.358755 3.540731 2.712944 4.504922 1.772211 0.000000 4.455479 2.694784 3.782567 1.020559 3.204679 2.162056 2.710202 3.305553 2.776600 2.119525 3.003388 4.067031 4.576113 3.772902 2.938691 0.000000 5.098080 4.666970 3.544662 2.745720 4.667940 2.786980 2.188247 4.219851 1.106499 3.968098 3.416676 2.164694 6.100164 3.098478 2.597152 2.093888 0.000000 4.842686 5.790866 2.334896 3.509451 5.172426 2.838930 2.173388 4.273496 1.112865 4.847898 2.800712 2.169366 6.619496 2.483194 3.093067 3.268180 1.774392 0.000000 3.427488 4.423051 2.032983 2.646615 3.457823 2.238346 3.559844 2.836209 4.111806 3.455067 1.100225 5.585980 4.627658 3.854846 4.395748 3.327403 4.215070 3.788026 0.000000 5.707853 6.154893 5.088384 4.617852 5.757870 4.216181 2.807550 5.172878 2.187778 5.450545 5.161805 1.095819 6.981169 3.196645 2.540693 4.180992 2.540133 3.098475 6.149512 0.000000 5.477191 7.037440 4.329603 5.101340 6.167611 4.244309 2.789534 5.211396 2.183180 6.113367 4.771210 1.097259 7.433399 2.600980 3.039341 4.867976 3.090239 2.534424 5.859601 1.768091 0.000000 6.549296 7.014039 4.803044 5.137174 6.719377 4.728812 3.484741 5.997911 2.175040 6.277832 5.192195 1.096994 8.086018 3.784441 3.741312 4.576902 2.501537 2.502801 6.185495 1.766669 1.764046 0.000000 2.675835 3.970457 6.118347 4.407074 2.123589 4.175715 4.916172 2.710644 6.365412 3.428060 5.145692 7.267416 1.105531 5.088431 4.587318 5.278663 6.538829 6.898226 5.124952 7.087458 7.415424 8.284728 0.000000 3.425117 3.353423 6.103749 4.159003 2.133502 4.322692 5.489498 3.107742 6.767602 3.051877 4.981466 7.928742 1.104543 5.845095 5.386201 5.077735 6.743286 7.159087 4.593459 7.870336 8.223540 8.842991 1.794203 0.000000 3.929483 2.714089 6.676349 4.070513 2.125671 4.457938 5.284327 3.401313 6.514327 2.724044 5.567772 7.471561 1.105578 5.800489 4.841237 4.778484 6.383920 7.158333 5.441726 7.175590 7.866209 8.390003 1.800790 1.792894 0.000000 1.1703822 0.5441989 0.4837871 -10.05297 -10.03585 -10.00891 -9.98214 -9.94859 -9.92075 -9.90745 -9.88988 -1.02497 -1.01498 -1.00966 -0.91683 -0.85281 -0.74635 -0.70214 -0.67904 -0.62598 -0.59619 -0.56678 -0.54068 -0.52801 -0.48438 -0.47724 -0.45074 -0.43895 -0.42571 -0.40988 -0.40350 -0.40002 -0.38865 -0.38455 -0.37583 -0.37161 -0.36888 -0.36703 -0.34642 -0.32491 -0.31007 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.79383 -18.77915 -18.76902 -14.06770 -14.04828 -10.05297 -10.03585 -10.00891 -9.98214 -9.94859 -9.92075 -9.90745 -9.88988 -1.02497 -1.01498 -1.00966 -0.91683 -0.85281 -0.74635 -0.70214 -0.67904 -0.62598 -0.59619 -0.56678 -0.54068 -0.52801 -0.48438 -0.47724 -0.45074 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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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.13244 0.85920 0.97618 0.82520 1.28747 1.07250 1.05210 0.41787 0.22322 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0.49013 0.19782 0.51913 0.31195 0.50783 0.23533 0.51479 0.28708 0.51481 0.27178 0.51322 0.26223 0.51384 0.25925 0.50456 0.23676 0.50900 0.24211 0.50501 0.23708 0.0458 1.4172 0.8644 1.6607 -75.5870 -88.4409 -77.6033 12.0952 -0.5042 3.2194 4.9567 -7.8971 2.9404 12.0952 -0.5042 3.2194 -52.2420 -8.9746 0.5177 5.3931 -15.1885 24.1087 -16.6291 -1.3921 -1.8916 -17.4563 -2035.3106 -784.0212 -481.2325 46.6000 -15.4534 10.2443 4.8242 14.0094 -8.3226 -531.3744 -439.1480 -211.8905 -11.9949 6.0267 3.4099 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.0972 AuxInfo=1/0/N:12,13,9,7,11,8,10,6,4,5,3,1,2/CRV:5.3,6.3,7.3,11.1,12.1,13.1/rA:25O1O1O1NNCCC3CC3C3CCHHHHHHHHHHHH/rB:;;;;s4;s6;s1s5s6;s7;s2s4s5;s3s6;s9;s5;s7;s7;s4;s9;s9;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.709212 0.000000 3.664407 5.755896 0.000000 3.570586 2.383023 3.583321 0.000000 2.369820 2.394636 4.472258 2.253271 0.000000 2.523957 3.618067 2.479934 1.472468 2.380246 0.000000 3.103300 4.693911 2.904282 2.554453 3.525966 1.548402 0.000000 1.252499 3.553337 3.394607 2.348225 1.396278 1.569165 2.565727 0.000000 4.611538 5.342212 3.294975 3.118638 4.750073 2.599032 1.545650 3.968147 0.000000 3.565238 1.252140 4.614054 1.389852 1.438363 2.403149 3.561600 2.357274 4.382729 0.000000 3.129982 4.528917 1.246223 2.461288 3.369832 1.552930 2.582679 2.510839 3.201940 3.406967 0.000000 5.533260 6.635817 4.439063 4.550130 5.967037 3.955973 2.551093 5.111463 1.544253 5.710739 4.589698 0.000000 2.988155 2.967343 5.748599 3.659972 1.465473 3.809671 4.848000 2.534870 6.148554 2.548450 4.694993 7.272181 0.000000 2.895993 5.576012 2.658450 3.457997 4.039539 2.147364 1.105500 2.808216 2.183501 4.375595 2.736737 2.791861 5.248237 0.000000 3.200717 4.572096 3.962573 2.844390 3.444339 2.172559 1.107038 2.702925 2.183237 3.542647 3.517497 2.777982 4.601056 1.782680 0.000000 4.538139 2.706565 3.931661 1.017850 3.224988 2.212411 2.947753 3.341439 2.987948 2.107434 2.934548 4.416475 4.576795 3.941501 3.283844 0.000000 5.115067 4.804315 3.976619 2.809323 4.723211 2.855619 2.190175 4.251893 1.109811 4.044318 3.608711 2.174114 6.116493 3.103094 2.542238 2.380240 0.000000 4.927470 5.779550 2.685011 3.441002 5.178609 2.842112 2.184069 4.321343 1.106207 4.800732 2.863127 2.176653 6.621179 2.528906 3.097849 3.243310 1.786080 0.000000 3.644149 4.233457 2.075628 2.590873 3.388137 2.242587 3.554394 2.915256 4.098864 3.285090 1.119792 5.567087 4.600464 3.823546 4.388587 3.011707 4.288155 3.721873 0.000000 5.624526 6.573605 5.217182 4.743717 5.951116 4.269361 2.813885 5.215878 2.200637 5.725644 5.199764 1.106085 7.142694 3.155967 2.584445 4.665920 2.539246 3.105037 6.158057 0.000000 5.458449 7.316513 4.312806 5.142014 6.320593 4.260497 2.810106 5.275110 2.194760 6.283010 4.711695 1.105494 7.582281 2.596326 3.135446 5.157257 3.100107 2.533949 5.776321 1.786965 0.000000 6.564712 7.269007 5.059335 5.210464 6.855950 4.787928 3.518419 6.069305 2.200231 6.436705 5.271091 1.104680 8.201428 3.807081 3.796409 4.881887 2.518101 2.523072 6.174685 1.787166 1.786060 0.000000 3.031702 3.690153 6.241327 4.247768 2.121446 4.230757 4.968917 2.864352 6.347569 3.249012 5.289790 7.284359 1.103226 5.290069 4.516818 5.166354 6.377191 6.947132 5.386723 7.017500 7.543212 8.268735 0.000000 3.025092 3.749256 5.786345 4.280824 2.117699 4.239446 5.389366 2.862140 6.738087 3.288015 4.810274 7.904082 1.102785 5.627529 5.296160 5.227987 6.813414 7.078406 4.602594 7.874508 8.107893 8.849925 1.791746 0.000000 4.036105 2.495190 6.469813 3.912909 2.082613 4.429031 5.515353 3.399399 6.669624 2.581698 5.324788 7.838413 1.101647 6.064768 5.231685 4.686536 6.462250 7.159762 5.084982 7.671832 8.270226 8.697600 1.803668 1.805579 0.000000 1.1643443 0.5303886 0.4724371 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= 152 152 152 152 152 MxSgAt= 25 MxSgA2= 25. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5253 NPrTT= 26874 LenC2= 4926 LenP2D= 17025. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 1.85D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 152 152 152 152 152 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -646.057666687403 -645.742163714634 0.315502972769 -646.309859234067 -0.567695519432 -646.420011305532 -0.110152071465 -646.425372100969 -0.005360795437 -646.430827089486 -0.005454988516 -646.431218826420 -0.000391736934 -646.431241790925 -0.000022964505 -646.431244821775 -0.000003030851 -646.431212051272 0.000032770503 -646.431211490188 0.000000561084 -646.431212335012 -0.000000844823 -646.431212350318 -0.000000015307 -646.431212363966 -0.000000013648 -646.431212365757 -0.000000001791 -646.431212365842 -0.000000000085 -646.431212365856 -0.000000000014 -646.431212365851 0.000000000005 -646.431212366 18 6.439730496168e+02 -3.172477410583e+03 1.051009558988e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181536. IVT= 91596 IEndB= 91596 NGot= 402653184 MDV= 331333509 LenX= 331333509 LenY= 331309352 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.80069384e-02 5.57587575e-01 3.40065964e-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 8 8 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.004628569 -0.067155492 0.036315679 -0.044242772 0.053405123 -0.009232773 0.065354115 -0.032542083 -0.011380385 -0.008176430 -0.010783225 0.020727004 0.001549796 0.000314905 -0.002173503 -0.010852394 0.001375077 -0.006142578 0.006499990 -0.006672025 0.005391779 -0.012460255 0.071567383 -0.038339890 0.004558516 -0.004651121 -0.007479918 0.047351538 -0.051825523 0.003651628 -0.050703781 0.026804609 0.021233755 0.005574356 0.003143770 0.000142729 0.001003077 0.001556012 0.001183002 -0.001878952 0.003168452 -0.003234418 -0.001823639 0.000978832 -0.001552059 -0.002483692 0.002819474 -0.004963665 -0.000446562 0.003366067 0.000168697 -0.002391807 0.003382530 0.004249452 -0.008703294 -0.000059230 -0.008300703 -0.003526547 0.004049192 0.004620847 0.000938598 -0.005236092 0.002074022 0.004298765 0.002741496 -0.002122739 0.002860492 0.001045853 -0.002621871 0.000221166 -0.000104940 -0.000306681 0.002851148 -0.000689043 -0.001907412 0.071567383 0.020999483 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -646.447398632666 -646.447621374480 -0.000222741815 -646.447620868371 0.000000506109 -646.447533020800 0.000087847571 -646.447532432630 0.000000588170 -646.447533252504 -0.000000819874 -646.447533265661 -0.000000013157 -646.447533280062 -0.000000014401 -646.447533281246 -0.000000001183 -646.447533281307 -0.000000000062 -646.447533281301 0.000000000007 -646.447533281318 -0.000000000017 -646.447533281 12 6.434786805516e+02 -3.159246491240e+03 1.044676024150e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181536. IVT= 91596 IEndB= 91596 NGot= 402653184 MDV= 331333509 LenX= 331333509 LenY= 331309352 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= 11935 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 O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.798331 -18.776025 -18.767602 -14.075237 -14.058564 -10.057813 -10.037944 -10.015666 -9.993687 -9.947944 -9.920815 -9.911923 -9.894230 -1.008470 -0.991149 -0.979869 -0.919505 -0.862531 -0.748373 -0.705671 -0.685489 -0.626942 -0.605595 -0.571554 -0.545706 -0.536212 -0.491670 -0.471899 -0.456305 -0.441927 -0.423050 -0.410593 -0.401043 -0.395724 -0.386857 -0.382250 -0.370519 -0.367045 -0.364353 -0.353792 -0.345788 -0.322133 -0.309800 -0.302079 -0.262660 -0.258073 -0.253061 -0.238055 -0.226114 -0.110679 -0.070816 -0.007928 0.035877 0.066295 0.075207 0.081499 0.087539 0.093759 0.105916 0.116897 0.121476 0.132692 0.139126 0.155862 0.157930 0.162021 0.168670 0.169638 0.177427 0.191357 0.196424 0.202434 0.208157 0.219393 0.234651 0.235893 0.248693 0.255601 0.260265 0.268199 0.287140 0.294496 0.308624 0.317789 0.325815 0.344260 0.351692 0.358353 0.364253 0.389469 0.397582 0.408500 0.417362 0.460515 0.461051 0.478028 0.487349 0.492001 0.501094 0.519261 0.553763 0.578538 0.590114 0.610768 0.646037 0.678408 0.698975 0.713834 0.732885 0.775437 0.781777 0.799313 0.819684 0.823332 0.845762 0.861830 0.875091 0.895251 0.906727 0.927351 0.949142 0.971915 1.006336 1.034768 1.051667 1.054990 1.067992 1.083401 1.111152 1.117896 1.128236 1.148845 1.202019 1.221118 1.250058 1.353802 1.429167 1.476127 1.631015 1.639039 1.731982 22.331331 22.398275 22.499152 22.522353 22.541699 22.590238 22.637520 22.658047 31.437871 31.503303 41.492074 41.516524 41.540551 29.116693 29.116983 29.117603 22.044404 22.044659 15.958814 15.955694 15.955056 15.956857 15.957519 15.957052 15.958475 15.957572 2.211412 2.684298 2.639037 2.303735 2.031536 1.592739 1.558409 1.546087 1.484216 1.841995 1.473410 1.574363 1.519349 1.389053 1.418017 1.319224 1.557170 1.215003 1.146223 2.296196 2.170873 1.671112 1.671635 1.668726 1.514650 1.325142 1.819183 1.169242 1.404424 1.257294 1.079474 2.138434 2.332725 2.029139 2.336416 2.252019 2.107969 2.278194 2.346413 1.499991 1.497523 1.339798 1.460975 1.420571 1.412148 1.647074 1.131185 1.316707 1.406302 1.368925 1.089480 1.345803 1.480347 0.944392 1.447750 1.367196 1.817954 1.375281 1.616614 1.375897 1.683007 1.862806 2.203483 1.558257 1.657384 1.922660 1.310996 1.684618 1.548383 1.596070 1.527437 1.436424 1.833010 1.557158 2.897035 1.845299 2.650530 1.834214 1.934827 2.272779 2.249736 2.385344 3.101078 2.090092 2.617828 3.153408 2.273790 2.292683 2.068265 2.124366 2.227726 2.581013 2.053591 2.377862 2.553397 2.641021 2.669442 2.617603 2.777771 2.910721 2.748570 2.713974 2.799245 2.980262 2.894882 2.924176 2.927222 2.714462 3.022303 2.999863 2.905674 2.582189 2.570813 2.607271 2.630676 2.703188 2.740830 2.633791 2.733007 2.778006 2.751413 2.842697 3.484883 3.300727 4.027602 5.136210 5.063562 5.201609 57.399741 57.399757 57.403299 57.394021 57.409128 57.408762 57.390866 57.375058 80.073107 80.075610 105.845174 105.845995 105.841203 6.434786805516D+02 PT2794.100S Wed Jan 3 16:21:59 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O O N N C C C C C C C C H H H H H H H H H H H H -0.155859 -0.182309 -0.123149 -0.417944 -0.212884 0.138461 -0.410419 0.145588 -0.358088 0.171773 -0.108106 -0.710554 -0.601263 0.243975 0.214475 0.312056 0.168922 0.256840 0.198138 0.213413 0.224554 0.226905 0.258683 0.248884 0.257906 0.00000 -10.05781 -10.03794 -10.01567 -9.99369 -9.94794 -9.92081 -9.91192 -9.89423 -1.00847 -0.99115 -0.97987 -0.91951 -0.86253 -0.74837 -0.70567 -0.68549 -0.62694 -0.60560 -0.57155 -0.54571 -0.53621 -0.49167 -0.47190 -0.45631 -0.44193 -0.42305 -0.41059 -0.40104 -0.39572 -0.38686 -0.38225 -0.37052 -0.36705 -0.36435 -0.35379 -0.34579 -0.32213 -0.30980 -0.30208 -0.26266 -0.25807 -0.25306 -0.23806 -0.22611 -0.11068 -0.07082 -0.00793 0.03588 0.06630 0.07521 0.08150 0.08754 0.09376 0.10592 0.11690 0.12148 0.13269 0.13913 0.15586 0.15793 0.16202 0.16867 0.16964 0.17743 0.19136 0.19642 0.20243 0.20816 0.21939 0.23465 0.23589 0.24869 0.25560 0.26026 0.26820 0.28714 0.29450 0.30862 0.31779 0.32582 0.34426 0.35169 0.35835 0.36425 0.38947 0.39758 0.40850 0.41736 0.46051 0.46105 0.47803 0.48735 0.49200 0.50109 0.51926 0.55376 0.57854 0.59011 0.61077 0.64604 0.67841 0.69898 0.71383 0.73289 0.77544 0.78178 0.79931 0.81968 0.82333 0.84576 0.86183 0.87509 0.89525 0.90673 0.92735 0.94914 0.97191 1.00634 1.03477 1.05167 1.05499 1.06799 1.08340 1.11115 1.11790 1.12824 1.14884 1.20202 1.22112 1.25006 1.35380 1.42917 1.47613 1.63102 1.63904 1.73198 22.33133 22.39828 22.49915 22.52235 22.54170 22.59024 22.63752 22.65805 31.43787 31.50330 41.49207 41.51652 41.54055 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 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6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.13254 0.85912 0.97961 0.85137 1.29288 1.03826 1.03889 0.43236 0.24847 0.31767 1.13253 0.85917 0.97702 0.84556 1.16369 1.10106 1.11440 0.33854 0.31097 0.38930 1.13258 0.85907 0.98548 0.85262 1.06020 1.01859 1.27476 0.24635 0.29740 0.41609 1.15909 0.83118 0.81263 0.75411 0.96206 1.01591 1.15037 0.15038 0.20843 0.40893 1.15921 0.83102 0.82866 0.68581 0.98374 1.01394 1.08928 0.08818 0.16886 0.33590 1.17438 0.81381 0.73306 0.57024 0.90066 0.78804 0.87816 -0.01543 -0.06077 0.02434 1.17429 0.81419 0.72552 0.64692 0.85176 0.93505 0.87613 0.04123 0.18341 0.13113 1.17451 0.81401 0.78460 0.26739 0.86060 0.83854 0.79077 0.08276 0.10332 0.13733 1.17428 0.81427 0.72271 0.61925 0.86307 0.89928 0.89553 0.08140 0.14082 0.15911 1.17448 0.81440 0.79277 0.11480 0.86275 0.83835 0.79774 0.12990 0.12038 0.16297 1.17470 0.81383 0.79889 0.48827 0.82995 0.73628 0.88991 0.09899 0.12616 0.15077 1.17425 0.81437 0.72466 0.69211 0.88766 0.92343 0.89180 0.17188 0.23204 0.18153 1.17422 0.81443 0.73591 0.70022 0.78159 0.97733 0.94140 0.09899 0.19124 0.18458 0.50610 0.24686 0.51122 0.27752 0.48556 0.17977 0.51522 0.30432 0.51304 0.25514 0.50630 0.30231 0.51058 0.27710 0.50992 0.26642 0.51069 0.26696 0.50825 0.23958 0.50829 0.23984 0.50393 0.23120 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O O N N C C C C C C C C H H H H H H H H H H H H -0.191172 -0.232241 -0.143152 -0.453084 -0.184606 0.193517 -0.379649 0.146172 -0.369728 0.191456 -0.107756 -0.693730 -0.599912 0.247041 0.211259 0.334672 0.180459 0.231819 0.191393 0.212323 0.223659 0.222350 0.252173 0.251867 0.264870 0.00000 1.21782997e-01 7.96908441e-01 3.58765606e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3095 2.0255 0.0912 2.0511 -76.1471 -90.2913 -76.7162 13.1846 -1.3617 2.4809 4.9044 -9.2397 4.3354 13.1846 -1.3617 2.4809 -40.4621 -5.4442 -6.7829 5.1093 -17.8780 23.7441 -12.3594 3.9756 -2.6672 -18.4505 -2108.7230 -788.0554 -470.7702 57.1054 -53.2289 23.8314 6.1349 -16.4471 0.0607 -544.9237 -455.9774 -219.2858 -3.4804 -0.1110 4.9591 0 -646.4475333 4.288E-9 4.807E-5 3.6462988,-6.8695265,3.2232276,9.8023936,-1.0124203,1.844504 C01[X(C8H12N2O3)] 0.121783 0.7969084 0.0358766 @ -0.000014581 0.000095935 -0.000035126 0.000032515 -0.000010670 0.000009184 0.000037665 -0.000038913 0.000004464 0.000055979 -0.000125469 0.000068599 0.000014254 0.000149365 -0.000032221 -0.000057505 0.000142864 -0.000136594 0.000042329 -0.000037080 0.000047822 0.000017533 -0.000153984 0.000106617 0.000001650 0.000014588 -0.000006938 -0.000091443 -0.000047843 -0.000014442 0.000003313 0.000002332 0.000049166 -0.000006636 0.000008070 -0.000019030 0.000034239 -0.000082033 -0.000016507 -0.000016842 0.000009103 -0.000009217 0.000003936 0.000028525 0.000012007 -0.000016674 -0.000001099 -0.000009624 -0.000002475 0.000005773 -0.000020968 -0.000004104 -0.000002649 0.000018250 -0.000013707 -0.000016552 -0.000013828 -0.000007584 0.000019170 0.000000747 0.000003523 0.000006200 0.000002377 -0.000006614 0.000012999 -0.000013296 0.000007259 0.000015978 -0.000002150 -0.000025359 0.000006701 0.000022888 0.000009331 -0.000001307 -0.000012181 172.0972 AuxInfo=1/0/N:12,13,9,7,11,8,10,6,4,5,3,1,2/CRV:5.3,6.3,7.3,11.1,12.1,13.1/rA:25O1O1O1NNCCC3CC3C3CCHHHHHHHHHHHH/rB:;;;;s4;s6;s1s5s6;s7;s2s4s5;s3s6;s9;s5;s7;s7;s4;s9;s9;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000231220 EM64L-G09RevD.01 3-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C8H12N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 172.0972 0 1 AuxInfo=1/0/N:12,13,9,7,11,8,10,6,4,5,3,1,2/CRV:5.3,6.3,7.3,11.1,12.1,13.1/rA:25O1O1O1NNCCC3CC3C3CCHHHHHHHHHHHH/rB:;;;;s4;s6;s1s5s6;s7;s2s4s5;s3s6;s9;s5;s7;s7;s4;s9;s9;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13117.inp" -scrdir="/scratch/" chk=000231220-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 000231220 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 16 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 0 2 2 0 0 0 0 0 0 0 0 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 (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| 0.000155 0.000051 0.023223 0.007235 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.140935e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 824.6442764330 154 360 154 49 49 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.0972 AuxInfo=1/0/N:12,13,9,7,11,8,10,6,4,5,3,1,2/CRV:5.3,6.3,7.3,11.1,12.1,13.1/rA:25O1O1O1NNCCC3CC3C3CCHHHHHHHHHHHH/rB:;;;;s4;s6;s1s5s6;s7;s2s4s5;s3s6;s9;s5;s7;s7;s4;s9;s9;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.709212 0.000000 3.664407 5.755895 0.000000 3.570586 2.383024 3.583320 0.000000 2.369821 2.394635 4.472258 2.253271 0.000000 2.523958 3.618067 2.479933 1.472468 2.380247 0.000000 3.103299 4.693911 2.904282 2.554453 3.525965 1.548402 0.000000 1.252500 3.553337 3.394607 2.348225 1.396278 1.569166 2.565727 0.000000 4.611538 5.342212 3.294975 3.118637 4.750072 2.599031 1.545651 3.968147 0.000000 3.565238 1.252140 4.614054 1.389852 1.438363 2.403149 3.561600 2.357274 4.382729 0.000000 3.129983 4.528917 1.246222 2.461288 3.369832 1.552930 2.582679 2.510839 3.201940 3.406968 0.000000 5.533260 6.635817 4.439063 4.550130 5.967037 3.955973 2.551093 5.111463 1.544253 5.710739 4.589698 0.000000 2.988156 2.967343 5.748599 3.659972 1.465473 3.809671 4.847999 2.534870 6.148553 2.548450 4.694993 7.272181 0.000000 2.895993 5.576013 2.658451 3.457997 4.039539 2.147364 1.105500 2.808216 2.183502 4.375595 2.736737 2.791861 5.248238 0.000000 3.200717 4.572096 3.962573 2.844389 3.444339 2.172559 1.107038 2.702925 2.183237 3.542647 3.517498 2.777981 4.601056 1.782680 0.000000 4.538139 2.706565 3.931661 1.017851 3.224988 2.212411 2.947753 3.341439 2.987947 2.107434 2.934548 4.416475 4.576795 3.941501 3.283844 0.000000 5.115067 4.804316 3.976619 2.809323 4.723211 2.855619 2.190175 4.251893 1.109811 4.044318 3.608711 2.174114 6.116492 3.103094 2.542237 2.380240 0.000000 4.927470 5.779549 2.685011 3.441001 5.178608 2.842111 2.184069 4.321343 1.106207 4.800731 2.863126 2.176653 6.621179 2.528905 3.097849 3.243310 1.786080 0.000000 3.644149 4.233457 2.075627 2.590874 3.388137 2.242586 3.554393 2.915256 4.098864 3.285090 1.119792 5.567086 4.600465 3.823546 4.388586 3.011708 4.288155 3.721872 0.000000 5.624525 6.573605 5.217182 4.743717 5.951116 4.269361 2.813885 5.215878 2.200637 5.725644 5.199763 1.106085 7.142694 3.155967 2.584445 4.665919 2.539246 3.105036 6.158056 0.000000 5.458449 7.316512 4.312806 5.142013 6.320592 4.260496 2.810106 5.275110 2.194759 6.283009 4.711695 1.105493 7.582281 2.596326 3.135445 5.157256 3.100106 2.533948 5.776320 1.786964 0.000000 6.564711 7.269007 5.059334 5.210463 6.855950 4.787927 3.518419 6.069305 2.200231 6.436705 5.271090 1.104680 8.201427 3.807081 3.796408 4.881886 2.518101 2.523072 6.174684 1.787166 1.786059 0.000000 3.031702 3.690153 6.241326 4.247768 2.121447 4.230757 4.968916 2.864352 6.347568 3.249012 5.289790 7.284358 1.103226 5.290069 4.516818 5.166354 6.377191 6.947132 5.386723 7.017500 7.543211 8.268734 0.000000 3.025092 3.749255 5.786345 4.280824 2.117699 4.239447 5.389366 2.862140 6.738086 3.288015 4.810275 7.904081 1.102785 5.627529 5.296160 5.227987 6.813414 7.078405 4.602594 7.874508 8.107893 8.849925 1.791747 0.000000 4.036106 2.495190 6.469813 3.912909 2.082614 4.429032 5.515353 3.399399 6.669624 2.581699 5.324789 7.838413 1.101647 6.064769 5.231685 4.686536 6.462250 7.159762 5.084983 7.671832 8.270226 8.697600 1.803668 1.805578 0.000000 C8H12N2O3 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 0 172.0972 AuxInfo=1/0/N:12,13,9,7,11,8,10,6,4,5,3,1,2/CRV:5.3,6.3,7.3,11.1,12.1,13.1/rA:25O1O1O1NNCCC3CC3C3CCHHHHHHHHHHHH/rB:;;;;s4;s6;s1s5s6;s7;s2s4s5;s3s6;s9;s5;s7;s7;s4;s9;s9;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.1643442 0.5303887 0.4724371 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= 5253 NPrTT= 26874 LenC2= 4926 LenP2D= 17025. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 1.85D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 152 152 152 152 152 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -646.057336744756 -645.582621814848 0.474714929908 -646.145111916083 -0.562490101235 -646.438558220374 -0.293446304291 -646.437279525261 0.001278695114 -646.433918704321 0.003360820940 -646.447401882018 -0.013483177698 -646.447592940605 -0.000191058586 -646.447598902978 -0.000005962373 -646.447600950669 -0.000002047691 -646.447510466962 0.000090483707 -646.447510621547 -0.000000154585 -646.447510589048 0.000000032499 -646.447510647022 -0.000000057974 -646.447510652489 -0.000000005467 -646.447510652682 -0.000000000193 -646.447510652691 -0.000000000009 -646.447510652720 -0.000000000030 -646.447510653 18 6.434787805545e+02 -3.159246622706e+03 1.044676055065e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=73181792. IVT= 91852 IEndB= 91852 NGot= 402653184 MDV= 331333253 LenX= 331333253 LenY= 331309096 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652776 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=73097392. 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 6.60D-15 1.28D-09 XBig12= 1.74D+02 5.89D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 6.60D-15 1.28D-09 XBig12= 6.99D+01 1.45D+00. 75 vectors produced by pass 2 Test12= 6.60D-15 1.28D-09 XBig12= 1.77D-01 5.11D-02. 75 vectors produced by pass 3 Test12= 6.60D-15 1.28D-09 XBig12= 8.43D-05 8.65D-04. 46 vectors produced by pass 4 Test12= 6.60D-15 1.28D-09 XBig12= 1.73D-08 3.38D-05. 7 vectors produced by pass 5 Test12= 6.60D-15 1.28D-09 XBig12= 2.70D-12 1.65D-07. 1 vectors produced by pass 6 Test12= 6.60D-15 1.28D-09 XBig12= 6.20D-16 1.98D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 354 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 107.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 132.319 11.330 102.689 3.857 -6.893 86.874 214.491 51.943 209.396 8.154 -29.704 147.775 (Enter /mnt/data/applications/G09/g09/l716.exe) PT958.300S Wed Jan 3 16:26:10 2018 -18.79833 -18.77603 -18.76760 -14.07524 -14.05856 -10.05781 -10.03795 -10.01567 -9.99368 -9.94794 -9.92081 -9.91192 -9.89423 -1.00847 -0.99115 -0.97987 -0.91951 -0.86253 -0.74837 -0.70567 -0.68549 -0.62694 -0.60560 -0.57155 -0.54571 -0.53621 -0.49167 -0.47190 -0.45631 -0.44193 -0.42305 -0.41059 -0.40104 -0.39572 -0.38686 -0.38225 -0.37052 -0.36704 -0.36435 -0.35379 -0.34579 -0.32213 -0.30980 -0.30208 -0.26266 -0.25807 -0.25306 -0.23806 -0.22611 -0.11068 -0.07082 -0.00793 0.03588 0.06629 0.07521 0.08150 0.08754 0.09376 0.10592 0.11690 0.12148 0.13269 0.13913 0.15585 0.15793 0.16202 0.16867 0.16964 0.17742 0.19136 0.19642 0.20244 0.20815 0.21939 0.23465 0.23589 0.24869 0.25560 0.26026 0.26820 0.28714 0.29450 0.30862 0.31779 0.32582 0.34427 0.35167 0.35835 0.36426 0.38947 0.39757 0.40850 0.41736 0.46052 0.46105 0.47803 0.48735 0.49201 0.50109 0.51927 0.55376 0.57853 0.59011 0.61078 0.64604 0.67841 0.69898 0.71384 0.73289 0.77544 0.78178 0.79931 0.81969 0.82333 0.84577 0.86183 0.87509 0.89526 0.90673 0.92736 0.94914 0.97191 1.00634 1.03477 1.05167 1.05499 1.06799 1.08341 1.11115 1.11790 1.12824 1.14884 1.20202 1.22112 1.25006 1.35380 1.42917 1.47612 1.63102 1.63904 1.73199 22.33133 22.39827 22.49915 22.52235 22.54170 22.59024 22.63752 22.65805 31.43787 31.50330 41.49207 41.51652 41.54055 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O O N N C C C C C C C C H H H H H H H H H H H H -0.191152 -0.232231 -0.143159 -0.453122 -0.184583 0.193700 -0.379660 0.146113 -0.369721 0.191417 -0.107797 -0.693688 -0.599919 0.247027 0.211247 0.334661 0.180437 0.231807 0.191399 0.212311 0.223648 0.222345 0.252173 0.251871 0.264876 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O O N N C C C C C C C C -0.191152 -0.232231 -0.143159 -0.118462 -0.184583 0.193700 0.078613 0.146113 0.042523 0.191417 0.083602 -0.035383 0.169001 0.00000 1.40950392e-01 -7.93163724e-01 -4.69198536e-02 1.32318737e+02 1.13302856e+01 1.02689044e+02 3.85712844e+00 -6.89292629e+00 8.68741315e+01 -15.3547 -11.0758 -7.8804 0.0008 0.0011 0.0011 47.7397 67.3989 72.1071 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 47.6207 67.3043 72.0762 80.0963 86.8888 100.3884 143.9386 198.0184 230.3812 242.6469 258.2224 264.0441 279.5153 305.4533 368.2232 408.6786 467.1071 487.1446 584.5450 635.9690 680.3785 681.8095 718.0326 726.9302 756.4080 841.0216 873.1572 906.2459 919.5534 985.3158 1010.8926 1045.5587 1071.7316 1121.2782 1131.2680 1150.8198 1162.3081 1202.8226 1248.5782 1253.3830 1286.8346 1296.5574 1341.3194 1350.7949 1363.5663 1373.2045 1393.6004 1438.7836 1450.4269 1470.7301 1471.9309 1478.5847 1484.4728 1484.7135 1630.4874 1666.3390 1720.6108 2888.2389 2967.3133 2979.3892 2999.0660 3003.8330 3032.1971 3067.0795 3079.5015 3082.3016 3096.6266 3122.2697 3609.2443 3.2073 1.9483 2.1020 1.7188 3.3508 4.0555 7.3927 3.2174 1.5689 1.8649 3.0444 3.0256 5.1517 3.0431 7.3014 6.7682 4.3912 1.1157 10.6831 3.5073 6.8634 6.6404 5.5586 1.8519 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