Gaussian 09 GINC-KIMIK2064 CBGUSER 000202670 EM64L-G09RevD.01 7-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 168.10849999999994 0 1 AuxInfo=1/0/N:8,9,10,11,12,5,6,7,13,3,4,1,2/E:(2,3)(4,5)(12,13)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,12.1,13.1/rA:25O1O1NNCCC3CC3C3C3C3C3HHHHHHHHHHHH/rB:;;s1s2;;s3s5;s5;s6;s7;s7;s9;s10;s4s11s12;s5;s5;s6;s8;s8;s8;s9;s10;s3;s3;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6429.inp" -scrdir="/scratch/" chk=000202670.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 000202670 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 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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 3 3 4 5 5 5 5 6 6 7 7 8 8 8 9 9 10 10 11 11 12 12 4 4 6 22 23 13 6 7 14 15 8 16 9 10 17 18 19 11 20 12 21 13 24 13 25 1.2213 1.2211 1.4862 1.0142 1.014 1.4744 1.56 1.4984 1.1081 1.1092 1.5302 1.1239 1.4067 1.4075 1.1 1.0946 1.0961 1.3925 1.09 1.392 1.0901 1.4047 1.0958 1.4051 1.0958 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 22 1 1 2 6 6 6 7 7 14 3 3 3 5 5 8 5 5 9 6 6 6 17 17 18 7 7 11 7 7 12 9 9 13 10 10 13 4 4 11 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 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 22 23 23 2 13 13 7 14 15 14 15 15 5 8 16 8 16 16 9 10 10 17 18 19 18 19 19 11 20 20 12 21 21 13 24 24 13 25 25 11 12 12 111.9658 112.1714 107.7926 124.5976 117.6924 117.71 111.3919 109.6598 109.7163 111.0424 109.7829 105.0551 112.2759 109.232 106.6793 110.9244 108.3567 109.2426 120.3791 119.9692 119.6516 110.4778 112.6943 111.3047 107.0266 107.4392 107.6524 120.4137 119.9456 119.6405 120.4196 119.9444 119.636 119.2945 121.039 119.6665 119.2827 121.0532 119.6641 119.5286 119.5337 120.9377 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 22 22 23 23 23 1 1 2 2 7 7 7 14 14 14 15 15 15 6 6 14 14 15 15 3 3 3 5 5 5 16 16 16 5 5 10 10 5 5 9 9 7 7 20 20 7 7 21 21 9 9 24 24 10 10 25 25 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 6 6 6 6 6 6 13 13 13 13 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 5 8 16 5 8 16 11 12 11 12 3 8 16 3 8 16 3 8 16 9 10 9 10 9 10 17 18 19 17 18 19 17 18 19 11 20 11 20 12 21 12 21 13 24 13 24 13 25 13 25 4 12 4 12 4 11 4 11 52.5004 175.9813 -66.0554 -68.8427 54.6382 172.6015 0.1662 -179.8384 -179.8215 0.174 -169.2841 68.1875 -51.7215 67.3868 -55.1416 -175.0506 -47.5132 -170.0417 70.0493 -102.4004 77.4745 20.1369 -159.9882 135.8673 -44.2578 53.1632 -66.5046 172.4387 177.441 57.7732 -63.2834 -63.1799 177.1523 56.0956 -179.9549 0.1886 0.1698 -179.6867 -179.9909 -0.0382 -0.1151 179.8376 -0.0853 179.9261 179.7716 -0.2171 -0.0224 -179.9907 -179.9752 0.0565 179.9408 -0.0546 -0.0704 179.9342 -179.887 0.1084 0.0817 -179.9229 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 135 150 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= 4827 LenP2D= 16675. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 6.21D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00319 0.00392 0.00539 0.00707 0.00750 0.01535 0.01548 0.01659 0.02000 0.02057 0.02069 0.02098 0.02104 0.02131 0.02147 0.03901 0.04091 0.05037 0.05476 0.05541 0.05677 0.05787 0.09272 0.09853 0.12987 0.15437 0.15827 0.15999 0.16000 0.16000 0.16003 0.16011 0.16044 0.16086 0.17086 0.18373 0.21568 0.22002 0.22749 0.23107 0.24716 0.24998 0.25000 0.25058 0.27503 0.29480 0.30803 0.31504 0.32684 0.32817 0.33253 0.33675 0.34110 0.34151 0.34185 0.34284 0.34796 0.34808 0.36307 0.41717 0.41744 0.44138 0.44647 0.45293 0.45678 0.45830 0.48486 0.64398 0.94855 RFO step: Lambda=-6.81434075D-07. 1 2 3 0.00158678 0.00000130 0.00000000 0.00000215 0.00000193 0.00000193 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 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 2.44429 2.44441 2.78107 1.93604 1.93696 2.79499 2.99257 2.86118 2.09243 2.09351 2.91090 2.09501 2.68701 2.68988 2.08395 2.09445 2.08457 2.65993 2.07083 2.65806 2.07170 2.66976 2.06576 2.67069 2.06581 2.01463 1.99818 1.96362 2.16062 2.06140 2.06117 1.98291 1.88178 1.86898 1.93314 1.91806 1.87474 1.96893 1.90390 1.87496 1.94889 1.86955 1.89454 2.11919 2.09773 2.06557 1.91633 1.93115 1.94456 1.88691 1.90013 1.88340 2.11766 2.08100 2.08451 2.11791 2.08260 2.08262 2.07034 2.12982 2.08302 2.07007 2.13051 2.08259 2.07930 2.07906 2.12481 1.05120 -3.05554 -1.00515 -1.27053 0.90591 2.95631 0.00306 3.13974 -3.13972 -0.00305 -3.00626 1.12527 -0.94673 1.12753 -1.02413 -3.09614 -0.88518 -3.03684 1.17434 -1.77986 1.32087 0.34115 -2.84131 2.40986 -0.77260 0.98817 -1.09326 3.09462 -3.10689 1.09487 -1.00044 -1.04982 -3.13124 1.05663 3.10421 -0.04281 0.00275 3.13892 -3.10203 0.05084 -0.00006 -3.13038 -0.00448 3.13421 -3.14063 -0.00194 -0.00079 -3.13735 3.12953 -0.00704 3.14015 0.00361 0.00138 -3.13516 -3.13756 -0.00102 -0.00085 3.13569 -0.00026 -0.00026 -0.00028 -0.00001 0.00001 0.00014 0.00012 0.00001 0.00002 0.00001 -0.00002 -0.00001 0.00010 0.00008 0.00004 0.00006 0.00002 0.00000 0.00001 0.00002 0.00002 0.00000 0.00003 -0.00003 0.00003 -0.00001 0.00002 0.00003 0.00021 -0.00010 -0.00011 0.00003 0.00000 -0.00004 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00005 0.00002 -0.00007 0.00003 0.00001 -0.00002 -0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00002 -0.00003 0.00001 0.00002 -0.00003 0.00001 0.00001 0.00000 -0.00001 0.00002 0.00001 0.00003 -0.00002 -0.00004 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00003 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00023 -0.00022 -0.00039 -0.00010 -0.00012 -0.00037 0.00036 -0.00012 0.00002 0.00000 -0.00006 -0.00004 0.00004 0.00002 0.00006 -0.00005 0.00001 -0.00010 -0.00001 -0.00009 -0.00002 0.00017 0.00005 0.00015 0.00005 0.00058 0.00064 0.00055 -0.00014 0.00006 0.00008 0.00000 -0.00004 -0.00002 0.00018 0.00004 -0.00018 0.00017 0.00027 -0.00002 -0.00021 -0.00024 0.00003 0.00001 0.00003 -0.00005 0.00019 0.00004 0.00002 -0.00013 -0.00020 0.00006 -0.00003 0.00003 0.00000 -0.00003 0.00001 0.00002 0.00028 -0.00015 -0.00013 0.00028 -0.00015 -0.00014 0.00023 0.00022 -0.00046 0.00130 0.00135 0.00152 -0.00081 -0.00076 -0.00059 -0.00013 -0.00011 0.00011 0.00012 0.00128 0.00097 0.00120 0.00108 0.00077 0.00100 0.00132 0.00100 0.00124 0.00067 0.00034 0.00075 0.00042 0.00066 0.00033 0.00026 0.00028 0.00016 0.00053 0.00054 0.00042 0.00012 0.00013 0.00002 -0.00005 -0.00003 0.00027 0.00030 0.00008 -0.00005 -0.00025 -0.00037 -0.00004 -0.00018 -0.00007 -0.00020 -0.00001 0.00017 0.00011 0.00029 -0.00022 -0.00023 -0.00008 -0.00010 0.00025 0.00026 0.00007 0.00008 -0.00029 -0.00029 -0.00079 -0.00005 0.00000 0.00047 0.00039 0.00001 0.00006 0.00003 -0.00010 0.00000 0.00023 0.00017 0.00010 0.00018 0.00007 0.00000 0.00004 0.00005 0.00005 -0.00008 0.00009 -0.00012 0.00010 0.00021 0.00045 0.00063 0.00094 -0.00045 -0.00048 0.00003 0.00010 -0.00037 0.00000 0.00008 0.00016 -0.00022 -0.00008 0.00053 -0.00029 -0.00014 0.00025 0.00020 0.00007 -0.00023 0.00014 0.00010 -0.00020 0.00006 -0.00021 0.00011 0.00008 0.00005 -0.00014 0.00008 0.00008 -0.00016 0.00001 -0.00014 0.00013 0.00001 -0.00014 0.00013 -0.00001 -0.00003 0.00004 0.00088 0.00028 0.00083 -0.00081 -0.00141 -0.00086 0.00012 -0.00018 0.00029 -0.00001 -0.00083 -0.00033 -0.00039 -0.00092 -0.00043 -0.00048 -0.00098 -0.00048 -0.00054 0.00070 0.00176 0.00086 0.00191 0.00111 0.00216 0.00029 0.00007 -0.00001 -0.00025 -0.00048 -0.00056 -0.00044 -0.00066 -0.00074 0.00038 0.00032 -0.00066 -0.00073 -0.00045 -0.00036 0.00058 0.00067 0.00015 0.00040 0.00021 0.00047 0.00000 -0.00033 -0.00008 -0.00042 0.00016 0.00047 -0.00009 0.00022 -0.00023 -0.00054 0.00009 -0.00022 -0.00052 -0.00052 -0.00118 -0.00015 -0.00011 0.00010 0.00076 -0.00011 0.00009 0.00003 -0.00015 -0.00004 0.00027 0.00019 0.00016 0.00013 0.00008 -0.00010 0.00003 -0.00005 0.00004 0.00009 0.00014 0.00003 0.00014 0.00078 0.00109 0.00117 0.00080 -0.00039 -0.00041 0.00003 0.00006 -0.00039 0.00018 0.00011 -0.00002 -0.00005 0.00018 0.00052 -0.00050 -0.00038 0.00028 0.00021 0.00010 -0.00028 0.00034 0.00014 -0.00018 -0.00007 -0.00041 0.00017 0.00005 0.00008 -0.00013 0.00006 0.00009 -0.00015 0.00030 -0.00029 -0.00001 0.00030 -0.00029 -0.00001 0.00022 0.00020 -0.00042 0.00218 0.00164 0.00235 -0.00162 -0.00217 -0.00145 0.00000 -0.00029 0.00039 0.00010 0.00045 0.00063 0.00081 0.00016 0.00034 0.00052 0.00034 0.00052 0.00070 0.00138 0.00210 0.00161 0.00234 0.00177 0.00250 0.00056 0.00034 0.00015 0.00027 0.00006 -0.00013 -0.00031 -0.00053 -0.00072 0.00033 0.00029 -0.00039 -0.00043 -0.00037 -0.00041 0.00034 0.00030 0.00010 0.00022 0.00015 0.00027 -0.00001 -0.00016 0.00003 -0.00012 -0.00006 0.00024 -0.00017 0.00013 0.00001 -0.00028 0.00015 -0.00014 2.44377 2.44389 2.77989 1.93590 1.93685 2.79509 2.99333 2.86107 2.09252 2.09353 2.91075 2.09497 2.68728 2.69007 2.08411 2.09458 2.08465 2.65983 2.07086 2.65802 2.07173 2.66984 2.06590 2.67071 2.06595 2.01540 1.99927 1.96479 2.16142 2.06101 2.06076 1.98294 1.88184 1.86859 1.93332 1.91818 1.87473 1.96888 1.90408 1.87548 1.94839 1.86917 1.89482 2.11939 2.09783 2.06529 1.91667 1.93129 1.94438 1.88684 1.89972 1.88357 2.11771 2.08109 2.08437 2.11797 2.08269 2.08248 2.07063 2.12953 2.08302 2.07037 2.13022 2.08258 2.07952 2.07926 2.12439 1.05339 -3.05390 -1.00279 -1.27215 0.90375 2.95486 0.00306 3.13944 -3.13933 -0.00295 -3.00580 1.12590 -0.94592 1.12769 -1.02379 -3.09562 -0.88484 -3.03631 1.17504 -1.77848 1.32297 0.34276 -2.83898 2.41163 -0.77010 0.98873 -1.09291 3.09477 -3.10662 1.09493 -1.00058 -1.05013 -3.13177 1.05591 3.10455 -0.04252 0.00237 3.13849 -3.10241 0.05043 0.00028 -3.13008 -0.00438 3.13443 -3.14048 -0.00168 -0.00080 -3.13751 3.12956 -0.00716 3.14009 0.00385 0.00121 -3.13503 -3.13755 -0.00130 -0.00070 3.13555 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000278 0.000054 0.005326 0.001587 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.728898e-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 3 3 4 5 5 5 5 6 6 7 7 8 8 8 9 9 10 10 11 11 12 12 4 4 6 22 23 13 6 7 14 15 8 16 9 10 17 18 19 11 20 12 21 13 24 13 25 1.2935 1.2935 1.4717 1.0245 1.025 1.479 1.5836 1.5141 1.1073 1.1078 1.5404 1.1086 1.4219 1.4234 1.1028 1.1083 1.1031 1.4076 1.0958 1.4066 1.0963 1.4128 1.0932 1.4133 1.0932 -DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 22 1 1 2 6 6 6 7 7 14 3 3 3 5 5 8 5 5 9 6 6 6 17 17 18 7 7 11 7 7 12 9 9 13 10 10 13 4 4 11 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 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 22 23 23 2 13 13 7 14 15 14 15 15 5 8 16 8 16 16 9 10 10 17 18 19 18 19 19 11 20 20 12 21 21 13 24 24 13 25 25 11 12 12 115.4295 114.4875 112.5074 123.7942 118.1097 118.0961 113.6123 107.8183 107.0845 110.761 109.8969 107.415 112.8113 109.0854 107.4274 111.6634 107.1176 108.549 121.4204 120.1913 118.3482 109.7975 110.6466 111.4149 108.1122 108.8696 107.9107 121.3332 119.2327 119.4334 121.3473 119.3241 119.3255 118.6216 122.0297 119.3485 118.6064 122.0693 119.3237 119.135 119.1214 121.7429 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 22 22 22 23 23 23 1 1 2 2 7 7 7 14 14 14 15 15 15 6 6 14 14 15 15 3 3 3 5 5 5 16 16 16 5 5 10 10 5 5 9 9 7 7 20 20 7 7 21 21 9 9 24 24 10 10 25 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 6 6 6 6 6 6 13 13 13 13 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 5 8 16 5 8 16 11 12 11 12 3 8 16 3 8 16 3 8 16 9 10 9 10 9 10 17 18 19 17 18 19 17 18 19 11 20 11 20 12 21 12 21 13 24 13 24 13 25 13 25 4 12 4 12 4 11 4 60.2295 -175.0696 -57.5906 -72.7959 51.9051 169.384 0.1754 179.8937 -179.893 -0.1747 -172.2458 64.4733 -54.2439 64.6025 -58.6783 -177.3955 -50.7171 -173.998 67.2848 -101.9784 75.6802 19.5462 -162.7952 138.0747 -44.2667 56.6178 -62.639 177.3085 -178.0119 62.7313 -57.3212 -60.1502 -179.407 60.5404 177.8583 -2.4528 0.1578 179.8467 -177.7333 2.9127 -0.0036 -179.3576 -0.2567 179.577 -179.9449 -0.1113 -0.045 -179.7571 179.309 -0.4031 179.9173 0.2068 0.0791 -179.6314 -179.7688 -0.0582 -0.0486 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 168.10849999999994 AuxInfo=1/0/N:8,9,10,11,12,5,6,7,13,3,4,1,2/E:(2,3)(4,5)(12,13)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,12.1,13.1/rA:25O1O1NNCCC3CC3C3C3C3C3HHHHHHHHHHHH/rB:;;s1s2;;s3s5;s5;s6;s7;s7;s9;s10;s4s11s12;s5;s5;s6;s8;s8;s8;s9;s10;s3;s3;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.162454 0.000000 8.640122 8.494374 0.000000 1.221252 1.221139 7.940907 0.000000 6.424754 6.423380 2.529893 5.764738 0.000000 7.182689 7.086937 1.486215 6.497973 1.560046 0.000000 4.953312 4.953726 3.838868 4.266392 1.498354 2.526656 0.000000 7.033063 7.284259 2.459396 6.550340 2.545665 1.530214 3.089681 0.000000 4.128965 4.723497 4.808307 3.761368 2.521092 3.472977 1.406744 3.467600 0.000000 4.723188 4.129095 4.504404 3.761179 2.516573 3.240986 1.407512 4.004807 2.432928 0.000000 2.737927 3.575355 6.072844 2.487700 3.801440 4.663099 2.429232 4.570017 1.392462 2.808087 0.000000 3.575716 2.738530 5.833417 2.488089 3.798194 4.491527 2.429585 4.991114 2.808369 1.392018 2.444714 0.000000 2.310645 2.310765 6.499041 1.474447 4.290293 5.071166 2.791946 5.220553 2.413745 2.413544 1.404677 1.405056 0.000000 6.743835 7.046487 2.847408 6.251011 1.108060 2.196514 2.159890 2.752080 2.642985 3.417948 4.023196 4.572146 4.802915 0.000000 6.989774 6.751994 2.698165 6.226132 1.109249 2.198131 2.144892 3.496784 3.326247 2.719105 4.494931 4.063959 4.779445 1.759759 0.000000 7.056929 6.661558 2.104932 6.241698 2.191157 1.123874 2.700834 2.176743 3.816117 2.904423 4.784769 4.090389 4.888090 3.110272 2.589207 0.000000 7.832246 8.002829 2.660671 7.337215 3.506705 2.174674 4.085537 1.099973 4.505872 4.826775 5.513701 5.779283 6.072215 3.760437 4.339711 2.534613 0.000000 7.346719 7.855195 2.796930 7.001357 2.805739 2.198224 3.486771 1.094608 3.590351 4.643189 4.783583 5.620153 5.670780 2.557394 3.775467 3.111613 1.764435 0.000000 6.086617 6.420550 3.420486 5.657173 2.829549 2.182132 2.800045 1.096074 2.909919 3.623958 3.784849 4.359613 4.419166 3.131930 3.869207 2.498907 1.770303 1.768385 0.000000 4.793036 5.685452 4.805815 4.636873 2.730887 3.623710 2.167472 3.352232 1.090021 3.421477 2.151368 3.898381 3.402613 2.412658 3.630986 4.235087 4.407180 3.138939 2.932078 0.000000 5.685348 4.793416 4.250943 4.636866 2.723158 3.220010 2.168215 4.287258 3.421423 1.090099 3.898182 2.150985 3.402567 3.763450 2.579984 2.656227 4.975900 5.026399 4.110827 4.323223 0.000000 8.959614 8.643055 1.014171 8.177038 2.711466 2.089254 4.054253 3.361303 5.186190 4.540377 6.430519 5.918964 6.731827 3.123025 2.447925 2.451469 3.626968 3.710077 4.227497 5.286834 4.097406 0.000000 9.013741 9.075147 1.014004 8.417341 2.835496 2.091526 4.239070 2.651350 5.007900 5.129397 6.349599 6.445792 6.961025 2.747252 3.075969 2.974612 2.890988 2.573595 3.697591 4.785239 5.008935 1.638668 0.000000 2.427619 3.905184 6.913313 2.694112 4.690354 5.524919 3.429021 5.213767 2.170988 3.903727 1.095780 3.432133 2.167377 4.728527 5.438949 5.735220 6.131140 5.276446 4.377388 2.496564 4.993822 7.340196 7.089460 0.000000 3.905709 2.428429 6.538342 2.694569 4.685848 5.267424 3.429580 5.857500 3.904053 2.170774 3.432098 1.095826 2.167730 5.541866 4.801575 4.688867 6.549803 6.576241 5.239017 4.994064 2.496337 6.534424 7.241619 4.327146 0.000000 2.3370140 0.3404842 0.3206927 -9.94666 -9.93925 -9.93439 -9.93391 -9.92781 -9.92739 -9.91370 -9.88930 -1.16887 -0.99799 -0.82720 -0.81849 -0.75742 -0.70900 -0.69950 -0.65856 -0.60793 -0.57989 -0.54426 -0.53225 -0.49934 -0.49674 -0.46298 -0.45256 -0.44348 -0.43064 -0.42259 -0.41829 -0.40396 -0.38972 -0.36482 -0.35297 -0.34509 -0.32869 -0.32761 -0.31685 -0.30878 -0.27366 -0.25744 -0.25611 -0.25200 -0.23875 -0.19121 -0.11955 -0.06148 -0.04007 0.05528 0.06490 0.07627 0.09570 0.10117 0.10588 0.11460 0.12022 0.12966 0.14320 0.14613 0.15251 0.15678 0.16182 0.17819 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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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.79295 -18.79290 -14.21798 -13.98239 -9.96609 -9.94666 -9.93925 -9.93439 -9.93391 -9.92781 -9.92739 -9.91370 -9.88930 -1.16887 -0.99799 -0.82720 -0.81849 -0.75742 -0.70900 -0.69950 -0.65856 -0.60793 -0.57989 -0.54426 -0.53225 -0.49934 -0.49674 -0.46298 -0.45256 -0.44348 -0.43064 -0.42259 -0.41829 -0.40396 -0.38972 -0.36482 -0.35297 -0.34509 -0.32869 -0.32761 -0.31685 -0.30878 -0.27366 -0.25744 -0.25611 -0.25200 -0.23875 -0.19121 -0.11955 -0.06148 -0.04007 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6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.13259 0.85894 0.98147 0.90705 1.27685 0.99516 1.07890 0.38042 0.22139 0.35793 1.13259 0.85894 0.98147 0.90704 1.26685 1.05454 1.02956 0.37448 0.25640 0.32876 1.15938 0.83103 0.84381 0.77467 0.96149 0.94994 1.15363 0.25479 0.12871 0.46521 1.15949 0.83052 0.90136 0.55716 1.03235 0.96886 0.98362 0.19441 0.06831 0.26449 1.17427 0.81408 0.72317 0.68900 0.86932 0.92810 0.88523 0.11432 0.26520 0.14352 1.17444 0.81418 0.73527 0.54462 0.78561 0.90145 0.87280 0.04463 0.15259 0.08208 1.17442 0.81391 0.76326 0.37893 0.91301 0.90594 0.76391 -0.14125 -0.23641 0.12294 1.17421 0.81431 0.72641 0.68389 0.93618 0.86927 0.92225 0.24232 0.13082 0.21865 1.17436 0.81401 0.75236 0.54739 0.91921 0.91877 0.79354 0.09349 0.14299 0.24029 1.17434 0.81402 0.75094 0.54897 0.91835 0.92343 0.79293 0.07547 0.15991 0.21441 1.17437 0.81402 0.75475 0.55275 0.93059 0.92739 0.76601 0.11097 0.14220 0.19365 1.17437 0.81401 0.75435 0.55874 0.93193 0.91811 0.77399 0.10794 0.12580 0.20849 1.17435 0.81398 0.76684 0.36027 0.78393 0.94685 0.86138 -0.02960 -0.17893 0.16800 0.51268 0.27444 0.51181 0.27362 0.51254 0.25660 0.50972 0.23894 0.51458 0.28344 0.51347 0.25105 0.51727 0.23129 0.51718 0.23349 0.51247 0.22899 0.51018 0.23314 0.50712 0.21145 0.50711 0.21129 5.2555 -0.3803 2.2270 5.7205 -98.0115 -72.0845 -77.9758 1.7298 5.9944 0.3504 -15.3209 10.6061 4.7148 1.7298 5.9944 0.3504 35.3269 -15.4011 -2.5140 2.6952 -4.5412 58.5692 -17.0244 1.3826 3.7408 -2.6590 -4092.6723 -459.5109 -267.4118 100.8692 159.2544 28.1669 1.7777 -14.2871 -15.4435 -673.4875 -646.9874 -122.8562 -48.1613 2.0414 15.4021 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.10849999999994 AuxInfo=1/0/N:8,9,10,11,12,5,6,7,13,3,4,1,2/E:(2,3)(4,5)(12,13)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,12.1,13.1/rA:25O1O1NNCCC3CC3C3C3C3C3HHHHHHHHHHHH/rB:;;s1s2;;s3s5;s5;s6;s7;s7;s9;s10;s4s11s12;s5;s5;s6;s8;s8;s8;s9;s10;s3;s3;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.281988 0.000000 8.759912 8.616390 0.000000 1.293460 1.293526 8.014782 0.000000 6.529036 6.523181 2.545725 5.816301 0.000000 7.319167 7.207383 1.471678 6.579069 1.583599 0.000000 5.043002 5.042950 3.887866 4.302894 1.514074 2.592483 0.000000 7.121338 7.351413 2.453792 6.583397 2.584869 1.540383 3.142091 0.000000 4.184603 4.804562 4.862562 3.777322 2.561028 3.557893 1.421903 3.553888 0.000000 4.804036 4.183327 4.582338 3.776515 2.546799 3.307526 1.423425 4.027513 2.443364 0.000000 2.777871 3.653456 6.142992 2.493628 3.857700 4.757915 2.466703 4.644545 1.407575 2.830196 0.000000 3.653851 2.777594 5.919832 2.493875 3.847576 4.570130 2.467342 5.017838 2.830769 1.406586 2.468630 0.000000 2.379779 2.379667 6.570115 1.479043 4.337306 5.150767 2.823856 5.257850 2.425356 2.424739 1.412774 1.413267 0.000000 6.846401 7.159848 2.817772 6.309021 1.107267 2.192474 2.169560 2.792319 2.680946 3.449112 4.080352 4.626391 4.854392 0.000000 7.112573 6.857592 2.700208 6.290495 1.107837 2.183093 2.159032 3.510717 3.371603 2.749432 4.561956 4.118605 4.837181 1.785386 0.000000 7.224793 6.797394 2.090977 6.347016 2.184108 1.108630 2.767937 2.165258 3.907497 2.978645 4.897344 4.183951 4.988287 3.085789 2.524744 0.000000 7.895590 8.023428 2.675696 7.337842 3.540817 2.177059 4.125197 1.102778 4.585919 4.821039 5.574983 5.769480 6.081715 3.808321 4.339454 2.496597 0.000000 7.464278 7.967644 2.739287 7.072003 2.858695 2.192066 3.559052 1.108333 3.702330 4.695669 4.887950 5.683338 5.743349 2.614470 3.814772 3.094578 1.790102 0.000000 6.137019 6.452439 3.423415 5.651679 2.824539 2.197829 2.804988 1.103107 2.948144 3.600890 3.815323 4.342406 4.412962 3.125268 3.846288 2.523572 1.794387 1.788082 0.000000 4.841704 5.774803 4.849658 4.658240 2.767230 3.710546 2.178200 3.475125 1.095836 3.436870 2.167510 3.926601 3.419826 2.444117 3.672188 4.324164 4.537945 3.288267 3.010994 0.000000 5.773859 4.839312 4.341370 4.656847 2.745114 3.277790 2.180940 4.302076 3.437650 1.096295 3.926443 2.165832 3.419065 3.787864 2.590574 2.713569 4.958786 5.068225 4.088182 4.343772 0.000000 9.184499 8.854273 1.024509 8.349237 2.832691 2.123749 4.201909 3.390066 5.342078 4.709594 6.603541 6.096621 6.901811 3.211501 2.563338 2.441255 3.622248 3.715639 4.270331 5.429356 4.266141 0.000000 9.148165 9.226859 1.024994 8.514749 2.915138 2.113516 4.327640 2.659821 5.092846 5.244955 6.444235 6.564958 7.059230 2.783616 3.168953 2.982443 2.917047 2.515189 3.705095 4.855978 5.138919 1.704173 0.000000 2.431496 3.974513 6.983418 2.690104 4.751619 5.625556 3.467008 5.306310 2.192799 3.922983 1.093151 3.448196 2.169048 4.794879 5.511078 5.852979 6.216893 5.401566 4.430941 2.525996 5.019187 7.512416 7.181046 0.000000 3.974288 2.430664 6.636926 2.689881 4.737570 5.345635 3.468066 5.872632 3.923581 2.192336 3.447966 1.093179 2.169245 5.598050 4.860366 4.784402 6.520933 6.628295 5.213318 5.019396 2.524117 6.718958 7.370807 4.332060 0.000000 2.2576004 0.3309979 0.3128053 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= 149 149 149 149 149 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 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= 4807 LenP2D= 16554. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 6.71D-04 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= 149 149 149 149 149 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -608.856329477928 -608.893075604261 -0.036746126333 -606.402755081425 2.490320522836 -608.925611470050 -2.522856388625 -608.153448864595 0.772162605455 -609.216779995346 -1.063331130752 -609.227167306472 -0.010387311125 -609.233177925173 -0.006010618701 -609.233198227344 -0.000020302172 -609.233351782583 -0.000153555238 -609.233365265616 -0.000013483033 -609.233469757954 -0.000104492338 -609.233459631286 0.000010126667 -609.233473633359 -0.000014002072 -609.233473939882 -0.000000306524 -609.233473999807 -0.000000059924 -609.233474011356 -0.000000011549 -609.233474017147 -0.000000005791 -609.233474017327 -0.000000000180 -609.233474017369 -0.000000000042 -609.233474017376 -0.000000000007 -609.233474017 21 6.071051767019e+02 -2.946874565907e+03 9.677328224140e+02 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. 2.06767956e+00 -1.49616421e-01 8.76164784e-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 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.040521779 0.085378649 0.019299940 -0.042897665 -0.078326598 -0.036893166 -0.007637398 0.001941188 -0.006810927 0.067290866 -0.005719833 0.014413530 0.002730101 -0.003581254 0.006352546 0.008630129 -0.007322834 -0.003634860 0.006997837 -0.000079569 0.009052283 -0.000217690 -0.000769436 -0.010552703 0.001763101 0.002518165 0.000482712 0.002710597 -0.002311446 -0.001603231 -0.012574440 0.011194059 0.000234245 -0.012367440 -0.008622825 -0.006626983 0.011520580 -0.000935586 0.002270442 0.000724621 0.002021377 -0.002729113 0.000716878 -0.001618737 -0.003615784 0.002459682 0.006550712 0.006353378 0.001855742 -0.001781571 -0.002010947 0.002702715 0.003639128 0.007847656 -0.004913567 0.001061938 -0.000482571 0.002157812 0.002091701 0.001898352 0.002054655 -0.003327744 0.000233075 0.001095572 -0.014626024 0.001861976 0.006846868 0.012638566 0.004560629 -0.000601200 -0.001753656 -0.000554307 -0.000526578 0.001741631 0.000653828 0.085378649 0.018402184 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -609.249382937404 -609.249424055847 -0.000041118443 -609.249421947037 0.000002108809 -609.249424750410 -0.000002803373 -609.249424810379 -0.000000059969 -609.249424811756 -0.000000001377 -609.249424830034 -0.000000018278 -609.249424830485 -0.000000000451 -609.249424830505 -0.000000000020 -609.249424830507 -0.000000000002 -609.249424831 10 6.063464679405e+02 -2.924700770899e+03 9.572595606961e+02 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. (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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.794968 -18.794957 -14.205880 -13.986482 -9.973330 -9.948868 -9.945139 -9.938097 -9.937822 -9.932266 -9.932174 -9.916035 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0.900194 0.917965 0.939807 0.953152 0.974912 1.000174 1.013382 1.028970 1.036946 1.083659 1.110590 1.130606 1.159728 1.180658 1.207075 1.277217 1.301676 1.345965 1.383237 1.437516 1.461241 1.545913 1.741791 22.272594 22.495904 22.538682 22.550287 22.605435 22.635000 22.658833 22.690169 22.752409 31.348085 31.462821 41.453198 41.556812 29.116190 29.117690 22.046898 22.049296 15.954720 15.961531 15.955773 15.954133 15.954370 15.954336 15.954810 15.956072 15.956473 2.493253 2.817947 1.638343 1.655134 1.746883 1.629477 1.676212 1.619531 1.799739 1.469430 1.631307 1.358738 2.129835 1.264011 1.699739 1.741772 1.467423 1.922477 1.334900 1.314747 1.238906 1.214086 1.224376 1.121615 1.279035 1.359357 1.365791 1.206059 1.194357 2.200619 1.412142 2.380037 1.362722 2.585217 1.685726 2.435007 1.398877 1.822986 1.191779 2.256127 1.738951 1.745569 1.224821 1.480653 1.198140 1.201600 1.172106 1.393243 1.365276 1.614406 1.459211 1.332614 1.901420 1.582161 1.466055 1.864950 1.377596 1.412358 1.951105 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.79497 -18.79496 -14.20588 -13.98648 -9.97333 -9.94887 -9.94514 -9.93810 -9.93782 -9.93227 -9.93217 -9.91603 -9.89273 -1.10329 -0.94775 -0.82260 -0.81446 -0.75195 -0.70619 -0.69458 -0.65641 -0.60893 -0.57956 -0.54554 -0.53104 -0.49331 -0.46566 -0.46342 -0.45249 -0.44132 -0.42491 -0.42159 -0.41638 -0.40301 -0.39085 -0.36611 -0.35041 -0.34549 -0.33202 -0.32801 -0.31669 -0.30776 -0.26506 -0.25438 -0.25233 -0.25173 -0.23337 -0.19038 -0.13397 -0.06528 -0.04686 0.05194 0.05560 0.07138 0.09140 0.09664 0.10083 0.10606 0.11241 0.12903 0.14042 0.14255 0.14978 0.15340 0.15682 0.16101 0.17614 0.17778 0.19503 0.19862 0.20822 0.21429 0.22433 0.25896 0.26880 0.27356 0.28921 0.29650 0.30175 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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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.13276 0.85883 0.99070 0.93100 1.25891 0.95114 1.07601 0.39962 0.23946 0.37649 1.13276 0.85883 0.99069 0.93103 1.25112 1.02082 1.01410 0.39548 0.27710 0.34310 1.15929 0.83120 0.83177 0.75762 0.95774 0.94806 1.17735 0.24430 0.13895 0.50177 1.15967 0.83046 0.89494 0.64592 1.00364 0.94313 0.96043 0.18438 0.07563 0.27624 1.17430 0.81409 0.72355 0.69272 0.85739 0.92834 0.88219 0.10377 0.25486 0.15084 1.17444 0.81419 0.73551 0.54168 0.78220 0.90700 0.86797 0.02989 0.15917 0.08448 1.17446 0.81395 0.76256 0.40285 0.90610 0.89517 0.75970 -0.13305 -0.23021 0.11963 1.17424 0.81432 0.72576 0.68939 0.93147 0.86433 0.91537 0.23796 0.13402 0.21088 1.17439 0.81404 0.75205 0.56200 0.91099 0.91022 0.79219 0.09255 0.13687 0.24296 1.17438 0.81404 0.75063 0.56604 0.91012 0.91785 0.78799 0.07680 0.15786 0.21170 1.17439 0.81404 0.75558 0.55915 0.92313 0.92298 0.76643 0.11209 0.14066 0.19147 1.17439 0.81403 0.75528 0.56395 0.92463 0.91232 0.77574 0.11005 0.12386 0.20737 1.17439 0.81402 0.76745 0.36706 0.77369 0.94370 0.85793 -0.05820 -0.16871 0.15961 0.51237 0.28178 0.51180 0.27666 0.51843 0.25445 0.50879 0.24415 0.50955 0.29659 0.51051 0.25841 0.51467 0.23935 0.51463 0.24212 0.50311 0.22835 0.50108 0.23380 0.50691 0.20879 0.50695 0.20871 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 N N C C C C C C C C C H H H H H H H H H H H H -0.214927 -0.215050 -0.548035 0.025552 -0.582051 -0.096535 0.528852 -0.697735 -0.388244 -0.367406 -0.359903 -0.361620 0.369065 0.205849 0.211538 0.227120 0.247053 0.193856 0.231085 0.245977 0.243249 0.268547 0.265125 0.284303 0.284336 0.00000 2.45787824e+00 -2.36435878e-01 8.36563773e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.2473 -0.6010 2.1263 6.6266 -96.5230 -71.9781 -78.5416 1.0658 4.4666 0.9930 -14.1754 10.3694 3.8060 1.0658 4.4666 0.9930 73.8773 -17.9741 -3.4592 5.8559 -11.4588 55.6217 -14.5904 1.2140 3.7035 -0.9824 -4095.9474 -463.8042 -284.9690 85.7088 120.0451 30.8076 1.4424 -27.2947 -16.2310 -678.7724 -670.8300 -125.9553 -38.5682 -1.8266 16.9218 0 -609.2494248 7.736E-9 1.098E-4 -10.5390579,7.7094199,2.8296381,0.7923797,3.320832,0.7382555 C01 [X(C9H12N2O2)] 2.4578782 -0.2364359 0.8365638 @ 0.000218901 -0.000188174 0.000015622 0.000225263 0.000129517 0.000126476 -0.000271736 0.000068292 0.000082528 -0.000584780 0.000062648 -0.000153898 -0.000090855 0.000012092 0.000112127 0.000354173 -0.000086883 -0.000167769 0.000160455 -0.000010609 -0.000022739 0.000008658 -0.000045848 0.000068812 -0.000085039 0.000055987 0.000001983 -0.000043838 -0.000034474 0.000000006 0.000006519 -0.000063955 0.000010314 -0.000025423 0.000059840 0.000039717 0.000137835 -0.000029569 0.000020381 0.000004753 0.000008420 0.000018396 0.000025086 -0.000021870 -0.000037441 -0.000031522 0.000008577 0.000022505 -0.000000801 0.000027846 -0.000044956 0.000019799 0.000046177 0.000033697 -0.000019565 -0.000007089 -0.000025446 -0.000006638 0.000010535 0.000020379 -0.000005332 -0.000022929 -0.000009056 -0.000011648 -0.000007007 -0.000061357 0.000014842 0.000031080 -0.000047738 0.000000432 0.000032286 0.000016912 0.000000462 -0.000034890 -0.000019453 168.10849999999994 AuxInfo=1/0/N:8,9,10,11,12,5,6,7,13,3,4,1,2/E:(2,3)(4,5)(12,13)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,12.1,13.1/rA:25O1O1NNCCC3CC3C3C3C3C3HHHHHHHHHHHH/rB:;;s1s2;;s3s5;s5;s6;s7;s7;s9;s10;s4s11s12;s5;s5;s6;s8;s8;s8;s9;s10;s3;s3;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000202670 EM64L-G09RevD.01 7-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C9H12N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 168.10849999999994 0 1 AuxInfo=1/0/N:8,9,10,11,12,5,6,7,13,3,4,1,2/E:(2,3)(4,5)(12,13)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,12.1,13.1/rA:25O1O1NNCCC3CC3C3C3C3C3HHHHHHHHHHHH/rB:;;s1s2;;s3s5;s5;s6;s7;s7;s9;s10;s4s11s12;s5;s5;s6;s8;s8;s8;s9;s10;s3;s3;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6950.inp" -scrdir="/scratch/" chk=000202670-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 000202670 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 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000572 0.000119 0.028396 0.010334 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.709687e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 751.8453312602 154 360 154 48 48 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 0 168.10849999999994 AuxInfo=1/0/N:8,9,10,11,12,5,6,7,13,3,4,1,2/E:(2,3)(4,5)(12,13)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,12.1,13.1/rA:25O1O1NNCCC3CC3C3C3C3C3HHHHHHHHHHHH/rB:;;s1s2;;s3s5;s5;s6;s7;s7;s9;s10;s4s11s12;s5;s5;s6;s8;s8;s8;s9;s10;s3;s3;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.281988 0.000000 8.759912 8.616390 0.000000 1.293460 1.293526 8.014782 0.000000 6.529036 6.523180 2.545725 5.816301 0.000000 7.319168 7.207382 1.471677 6.579069 1.583599 0.000000 5.043003 5.042949 3.887866 4.302894 1.514074 2.592483 0.000000 7.121338 7.351412 2.453792 6.583396 2.584869 1.540383 3.142091 0.000000 4.184603 4.804561 4.862563 3.777321 2.561028 3.557894 1.421903 3.553888 0.000000 4.804037 4.183327 4.582338 3.776515 2.546798 3.307526 1.423425 4.027512 2.443364 0.000000 2.777872 3.653455 6.142992 2.493627 3.857701 4.757916 2.466703 4.644545 1.407575 2.830197 0.000000 3.653852 2.777593 5.919832 2.493876 3.847576 4.570131 2.467342 5.017838 2.830769 1.406586 2.468631 0.000000 2.379779 2.379666 6.570116 1.479043 4.337307 5.150768 2.823856 5.257850 2.425356 2.424740 1.412774 1.413267 0.000000 6.846401 7.159847 2.817773 6.309020 1.107267 2.192474 2.169559 2.792318 2.680945 3.449111 4.080352 4.626390 4.854392 0.000000 7.112573 6.857591 2.700209 6.290495 1.107837 2.183093 2.159032 3.510717 3.371602 2.749432 4.561956 4.118604 4.837181 1.785386 0.000000 7.224793 6.797394 2.090976 6.347016 2.184107 1.108630 2.767937 2.165258 3.907497 2.978644 4.897344 4.183951 4.988288 3.085788 2.524743 0.000000 7.895591 8.023428 2.675696 7.337842 3.540817 2.177060 4.125198 1.102779 4.585919 4.821038 5.574983 5.769480 6.081715 3.808321 4.339454 2.496598 0.000000 7.464278 7.967643 2.739287 7.072002 2.858696 2.192066 3.559053 1.108333 3.702330 4.695668 4.887950 5.683337 5.743349 2.614470 3.814773 3.094578 1.790102 0.000000 6.137019 6.452438 3.423415 5.651679 2.824539 2.197830 2.804988 1.103108 2.948144 3.600890 3.815323 4.342406 4.412962 3.125267 3.846288 2.523573 1.794388 1.788081 0.000000 4.841704 5.774803 4.849657 4.658240 2.767230 3.710546 2.178201 3.475124 1.095836 3.436870 2.167511 3.926601 3.419826 2.444117 3.672188 4.324164 4.537945 3.288267 3.010993 0.000000 5.773859 4.839311 4.341371 4.656847 2.745114 3.277790 2.180940 4.302075 3.437649 1.096294 3.926443 2.165831 3.419064 3.787864 2.590573 2.713569 4.958786 5.068224 4.088182 4.343771 0.000000 9.184500 8.854273 1.024509 8.349237 2.832691 2.123749 4.201909 3.390066 5.342079 4.709594 6.603541 6.096621 6.901812 3.211501 2.563339 2.441255 3.622249 3.715640 4.270331 5.429356 4.266141 0.000000 9.148166 9.226859 1.024995 8.514749 2.915138 2.113516 4.327640 2.659821 5.092847 5.244955 6.444235 6.564959 7.059231 2.783616 3.168953 2.982444 2.917048 2.515190 3.705096 4.855978 5.138920 1.704173 0.000000 2.431497 3.974513 6.983418 2.690104 4.751619 5.625557 3.467008 5.306309 2.192799 3.922983 1.093151 3.448197 2.169048 4.794878 5.511078 5.852979 6.216893 5.401565 4.430941 2.525996 5.019187 7.512416 7.181047 0.000000 3.974288 2.430664 6.636926 2.689881 4.737570 5.345635 3.468066 5.872632 3.923581 2.192336 3.447966 1.093179 2.169245 5.598049 4.860365 4.784402 6.520933 6.628295 5.213318 5.019396 2.524116 6.718958 7.370807 4.332061 0.000000 C9H12N2O2 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 0 168.10849999999994 AuxInfo=1/0/N:8,9,10,11,12,5,6,7,13,3,4,1,2/E:(2,3)(4,5)(12,13)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,12.1,13.1/rA:25O1O1NNCCC3CC3C3C3C3C3HHHHHHHHHHHH/rB:;;s1s2;;s3s5;s5;s6;s7;s7;s9;s10;s4s11s12;s5;s5;s6;s8;s8;s8;s9;s10;s3;s3;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 2.2576005 0.3309979 0.3128053 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= 4807 LenP2D= 16554. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 6.71D-04 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= 149 149 149 149 149 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -608.859048393025 -608.910106476300 -0.051058083274 -606.433787583854 2.476318892445 -608.912549698461 -2.478762114607 -607.567458098567 1.345091599893 -609.223297910019 -1.655839811452 -609.239780368445 -0.016482458426 -609.247742086421 -0.007961717976 -609.248356535446 -0.000614449025 -609.249259207679 -0.000902672233 -609.249284259307 -0.000025051629 -609.249287278301 -0.000003018994 -609.249424893542 -0.000137615241 -609.249424145612 0.000000747930 -609.249425370994 -0.000001225382 -609.249425349771 0.000000021224 -609.249425373912 -0.000000024142 -609.249425407939 -0.000000034027 -609.249425408931 -0.000000000992 -609.249425409000 -0.000000000069 -609.249425409001 -0.000000000001 -609.249425409 21 6.063463877023e+02 -2.924700643460e+03 9.572594990882e+02 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=73097378. 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= 6.52D-15 1.28D-09 XBig12= 1.02D+03 2.56D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 6.52D-15 1.28D-09 XBig12= 5.54D+02 6.95D+00. 75 vectors produced by pass 2 Test12= 6.52D-15 1.28D-09 XBig12= 9.17D-01 1.29D-01. 75 vectors produced by pass 3 Test12= 6.52D-15 1.28D-09 XBig12= 8.24D-04 4.63D-03. 47 vectors produced by pass 4 Test12= 6.52D-15 1.28D-09 XBig12= 1.25D-07 3.87D-05. 8 vectors produced by pass 5 Test12= 6.52D-15 1.28D-09 XBig12= 1.52D-11 8.11D-07. 2 vectors produced by pass 6 Test12= 6.52D-15 1.28D-09 XBig12= 4.77D-15 1.14D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 357 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 138.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 225.870 4.731 118.367 10.765 -7.301 71.395 440.873 16.478 298.620 36.426 -36.261 115.650 (Enter /mnt/data/applications/G09/g09/l716.exe) PT919.600S Tue Nov 7 13:41:34 2017 -18.79497 -18.79496 -14.20588 -13.98649 -9.97333 -9.94887 -9.94513 -9.93810 -9.93782 -9.93227 -9.93217 -9.91604 -9.89274 -1.10329 -0.94775 -0.82260 -0.81446 -0.75195 -0.70618 -0.69458 -0.65641 -0.60893 -0.57956 -0.54554 -0.53104 -0.49331 -0.46567 -0.46342 -0.45249 -0.44132 -0.42491 -0.42159 -0.41638 -0.40301 -0.39086 -0.36611 -0.35042 -0.34549 -0.33202 -0.32801 -0.31669 -0.30776 -0.26506 -0.25438 -0.25233 -0.25173 -0.23337 -0.19038 -0.13397 -0.06528 -0.04686 0.05194 0.05560 0.07138 0.09139 0.09664 0.10084 0.10605 0.11241 0.12903 0.14042 0.14255 0.14978 0.15340 0.15682 0.16101 0.17614 0.17778 0.19502 0.19862 0.20823 0.21429 0.22431 0.25896 0.26881 0.27356 0.28920 0.29649 0.30174 0.31404 0.31730 0.32546 0.32805 0.33766 0.34394 0.36227 0.36809 0.37891 0.38520 0.40354 0.40647 0.42315 0.43438 0.45164 0.46093 0.47195 0.47881 0.49203 0.50507 0.54044 0.54110 0.56403 0.56983 0.59010 0.60707 0.62072 0.63970 0.64995 0.68007 0.68977 0.70212 0.73015 0.73958 0.74863 0.82661 0.84647 0.87859 0.88940 0.90022 0.91796 0.93981 0.95316 0.97491 1.00017 1.01339 1.02896 1.03694 1.08366 1.11058 1.13060 1.15973 1.18067 1.20710 1.27721 1.30169 1.34595 1.38322 1.43752 1.46125 1.54591 1.74179 22.27259 22.49590 22.53868 22.55029 22.60544 22.63500 22.65883 22.69017 22.75241 31.34808 31.46282 41.45320 41.55681 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 N N C C C C C C C C C H H H H H H H H H H H H -0.214925 -0.215039 -0.548027 0.025530 -0.582152 -0.096493 0.529086 -0.697932 -0.388265 -0.367529 -0.360072 -0.361542 0.369115 0.205847 0.211543 0.227142 0.247096 0.193917 0.231110 0.245940 0.243297 0.268552 0.265126 0.284336 0.284340 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O N N C C C C C C C C C -0.214925 -0.215039 -0.014349 0.025530 -0.164763 0.130649 0.529086 -0.025809 -0.142325 -0.124232 -0.075735 -0.077202 0.369115 0.00000 -2.48247043e+00 -2.69290659e-02 -7.96413497e-01 2.25870009e+02 4.73074456e+00 1.18366984e+02 1.07652976e+01 -7.30135333e+00 7.13953273e+01 -4.1355 -0.0007 -0.0006 -0.0002 6.5551 12.4299 43.2119 53.2268 65.8518 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 42.6052 53.1125 65.8035 73.9688 147.1045 208.1686 242.2064 258.5390 277.2999 290.8253 352.9609 395.7225 400.0577 409.5233 451.0959 505.3891 508.4689 557.7499 627.9214 635.6965 670.8762 726.9735 769.5649 811.4375 826.1840 849.7429 873.0555 884.2178 933.8637 984.6586 990.4030 993.1972 1004.9933 1066.2764 1094.1231 1109.4320 1133.0402 1170.6395 1180.1017 1218.5685 1222.0014 1235.9112 1280.1342 1299.8679 1320.8568 1358.6697 1365.9164 1388.4634 1403.3566 1419.4910 1465.1038 1472.8351 1478.6620 1479.8883 1591.7503 1605.9965 1637.2917 2976.3758 2978.9482 2988.3212 3043.8983 3075.5955 3105.6798 3134.4008 3139.2375 3180.9680 3183.2994 3454.1660 3584.3334 3.4955 5.3105 4.5736 5.0793 5.3653 3.6945 1.2092 1.0933 3.8085 3.9899 2.8210 2.3943 3.5558 2.9061 2.1590 3.7787 5.3414 1.5189 6.8305 6.1625 4.7739 4.3930 7.1342 2.3840 4.7225 1.2483 1.9445 1.4540 1.7982 1.3306 1.3900 1.3708 3.0312 1.5964 3.3076 1.5911 1.5546 1.6842 1.3715 2.9677 5.0315 1.4009 1.4372 1.2967 1.2132 4.6235 1.6009 1.2980 7.3855 3.2499 1.1098 1.0469 1.1813 1.9759 7.6083 6.2080 1.0994 1.0465 1.0608 1.0763 1.1033 1.0943 1.1005 1.0903 1.0905 1.0941 1.0953 1.0444 1.0982 0.0037 0.0088 0.0117 0.0164 0.0684 0.0943 0.0418 0.0431 0.1725 0.1988 0.2071 0.2209 0.3353 0.2872 0.2588 0.5686 0.8137 0.2784 1.5868 1.4673 1.2659 1.3679 2.4894 0.9248 1.8992 0.5311 0.8733 0.6698 0.9240 0.7601 0.8033 0.7967 1.8038 1.0694 2.3329 1.1539 1.1759 1.3598 1.1254 2.5964 4.4268 1.2608 1.3876 1.2909 1.2470 5.0287 1.7598 1.4743 8.5697 3.8583 1.4035 1.3380 1.5218 2.5496 11.3577 9.4340 1.7365 5.4624 5.5463 5.6629 6.0227 6.0986 6.2537 6.3111 6.3318 6.5230 6.5392 7.3419 8.3128 0.6082 0.8211 0.5072 0.4025 2.3506 0.4419 1.0297 47.6562 6.7409 2.1818 0.2709 20.1919 0.5346 0.0855 3.4075 8.4942 2.9305 455.7829 0.3919 6.5218 28.0070 14.8705 12.0036 16.5130 11.3340 0.3544 34.4883 17.5784 33.4434 5.4015 8.0698 0.9166 1.8329 62.7585 16.3835 34.2734 18.0064 169.7629 55.4454 2.1611 381.8490 1.3987 22.6731 0.2365 14.8553 80.7376 21.4708 20.8514 3.9257 40.7902 3.5904 7.3344 10.2861 3.9340 2.5704 116.4586 46.8608 13.2231 32.9739 33.7266 24.3881 38.1659 27.0670 12.5128 7.9937 0.0935 3.6839 9.2829 0.7785 8 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.04 0.03 0.14 0.06 -0.03 -0.17 0.02 -0.06 0.06 0.01 0.00 -0.01 0.01 -0.07 0.03 0.00 0.08 0.03 0.01 -0.05 0.02 -0.09 0.23 -0.17 -0.03 -0.02 0.10 0.04 -0.05 -0.06 -0.03 -0.01 0.10 0.04 -0.04 -0.07 0.01 -0.02 0.01 0.01 -0.13 -0.07 0.01 -0.14 0.12 0.06 0.19 0.17 -0.07 0.32 -0.14 -0.18 0.11 -0.30 -0.11 0.36 -0.21 -0.05 -0.02 0.16 0.06 -0.07 -0.12 0.08 -0.16 0.22 -0.03 -0.16 -0.08 -0.05 0.01 0.16 0.07 -0.05 -0.14 -0.12 0.08 0.22 -0.04 0.05 0.07 0.04 0.15 0.16 -0.07 0.04 0.08 -0.03 -0.08 -0.05 0.08 0.01 0.03 -0.02 -0.08 -0.14 0.28 -0.01 0.02 -0.04 -0.07 -0.13 0.01 -0.07 -0.16 -0.05 -0.03 -0.08 0.00 -0.04 -0.12 -0.04 -0.02 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