Gaussian 09 GINC-KIMIK2033 CBGUSER 000074187 EM64L-G09RevD.01 6-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 138.1057 0 1 AuxInfo=1/0/N:8,11,10,9,7,5,4,6,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.2/rA:20NN2NC3C3C3C3CC3C3C3HHHHHHHHH/rB:;;s1;s2s4;s1s2s3;s4;s1;s5;s7;s9s10;s7;s8;s8;s8;s9;s10;s11;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13984.inp" -scrdir="/scratch/" chk=000074187.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000074187 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 14.0030740 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 2 2 2 0 0 0 0 0 0 0 0 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 (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 1 1 1 2 2 3 3 3 4 4 5 7 7 8 8 8 9 9 10 10 11 4 6 8 5 6 6 19 20 5 7 9 10 12 13 14 15 11 16 11 17 18 1.3715 1.3671 1.4469 1.376 1.3143 1.3543 1.015 1.0149 1.3922 1.3953 1.4051 1.3987 1.0837 1.0932 1.0932 1.091 1.4004 1.0852 1.3968 1.0873 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 6 5 6 6 19 1 1 5 2 2 4 1 1 2 4 4 10 1 1 1 13 13 14 5 5 11 7 7 11 9 9 10 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 6 8 8 6 19 20 20 5 7 7 4 9 9 2 3 3 10 12 12 13 14 15 14 15 15 11 16 16 11 17 17 10 18 18 107.7808 125.5068 126.7124 105.0441 121.1365 123.402 115.4615 104.3867 132.29 123.3233 110.8286 130.0064 119.165 111.9598 119.5139 128.5263 116.747 122.5792 120.6738 108.3481 108.3494 110.7492 110.7136 109.3428 109.33 118.4944 121.0508 120.4548 121.2475 119.3377 119.4148 121.0229 119.4218 119.5554 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 8 8 4 4 8 8 4 4 4 6 6 6 6 6 5 5 19 19 20 20 1 1 7 7 1 1 5 5 2 2 4 4 4 4 12 12 5 5 16 16 7 7 17 17 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 10 10 10 10 4 4 4 4 6 6 6 6 8 8 8 8 8 8 5 5 6 6 6 6 6 6 5 5 5 5 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 5 7 5 7 2 3 2 3 13 14 15 13 14 15 4 9 1 3 1 2 1 2 2 9 2 9 10 12 10 12 11 16 11 16 11 17 11 17 10 18 10 18 9 18 9 18 -0.0118 179.993 -179.956 0.0488 0.0145 -179.9403 179.9579 0.003 119.7857 -120.0419 -0.1355 -60.148 60.0244 179.9308 0.0026 179.9984 -0.0104 179.9393 179.9651 0.0187 -0.0152 -179.9616 0.0059 -179.9905 -179.9984 0.0052 -179.9969 -0.0106 0.0087 179.995 179.9949 0.0057 -0.0095 -179.9987 -0.0184 179.9935 179.995 0.0068 -0.0001 -179.9927 179.9892 -0.0034 0.0146 -179.9928 -179.9973 -0.0047 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 111 120 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 20 20 20 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= 3570 NPrTT= 18403 LenC2= 3431 LenP2D= 12491. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 6.37D-04 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01072 0.01635 0.02050 0.02072 0.02077 0.02104 0.02115 0.02118 0.02126 0.02130 0.02136 0.02281 0.02297 0.02297 0.02379 0.07300 0.07647 0.11488 0.16000 0.16000 0.16000 0.16000 0.16000 0.16039 0.16115 0.16612 0.22024 0.22726 0.23479 0.24644 0.25000 0.25106 0.28798 0.34443 0.34448 0.34792 0.35149 0.35166 0.35378 0.35571 0.38553 0.39583 0.41719 0.43282 0.45044 0.45154 0.45402 0.45787 0.45979 0.47447 0.49393 0.50777 0.54682 0.62046 RFO step: Lambda=-2.01103611D-06. 1 2 0.00054004 0.00000034 0.00000030 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 2.67575 2.66172 2.75992 2.67365 2.54367 2.60787 1.91904 1.91667 2.71946 2.65671 2.66747 2.67660 2.07145 2.09225 2.09224 2.08078 2.67180 2.06804 2.68752 2.07055 2.07087 1.85244 2.22321 2.20754 1.82256 2.04636 2.14359 2.09324 1.83412 2.30969 2.13938 1.93097 2.26516 2.08706 1.98468 2.12338 2.17512 2.04129 2.13771 2.10418 1.94588 1.94574 1.90420 1.90461 1.88063 1.88050 2.06396 2.09693 2.12230 2.11582 2.08242 2.08494 2.11886 2.08488 2.07945 -0.00010 3.14155 -3.14124 0.00041 0.00011 -3.14153 3.14126 -0.00037 2.07289 -2.07691 -0.00213 -1.06817 1.06521 3.14000 0.00000 3.14158 -0.00006 3.14157 -3.14150 0.00006 0.00012 -3.14152 0.00006 -3.14152 -3.14158 0.00002 3.14151 -0.00012 -0.00002 3.14154 -3.14159 0.00000 -0.00001 3.14158 0.00000 3.14158 -3.14156 0.00002 -0.00001 -3.14159 3.14159 0.00001 0.00001 3.14159 -3.14157 0.00001 -0.00026 -0.00071 -0.00002 -0.00007 -0.00014 0.00015 0.00005 -0.00011 -0.00049 0.00015 0.00003 -0.00009 -0.00006 -0.00004 -0.00004 -0.00012 0.00008 -0.00004 0.00002 -0.00002 -0.00008 0.00005 -0.00001 -0.00004 -0.00022 -0.00004 0.00005 0.00000 -0.00002 -0.00011 0.00013 0.00005 -0.00009 0.00004 0.00015 0.00013 -0.00027 -0.00008 0.00008 0.00000 0.00001 0.00001 0.00018 -0.00003 -0.00009 -0.00009 -0.00008 0.00007 0.00002 -0.00003 -0.00005 0.00008 0.00002 -0.00005 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00017 -0.00016 -0.00018 0.00025 0.00010 0.00009 0.00000 -0.00006 -0.00014 -0.00015 -0.00006 0.00006 -0.00002 -0.00001 -0.00001 0.00003 -0.00003 0.00000 -0.00010 -0.00003 -0.00001 -0.00004 0.00016 -0.00012 0.00001 -0.00061 0.00000 0.00060 0.00011 -0.00004 -0.00007 -0.00011 0.00003 0.00008 0.00003 0.00011 -0.00014 0.00004 -0.00005 0.00001 0.00007 0.00007 0.00011 -0.00003 -0.00012 -0.00012 0.00000 -0.00007 0.00007 0.00001 0.00002 -0.00002 -0.00007 0.00008 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00003 0.00004 0.00000 -0.00004 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00054 -0.00140 -0.00004 -0.00005 -0.00020 0.00029 0.00012 -0.00024 -0.00101 0.00035 0.00006 -0.00020 -0.00015 -0.00009 -0.00009 -0.00032 0.00022 -0.00011 0.00010 -0.00005 -0.00021 0.00001 0.00004 -0.00005 -0.00085 -0.00030 0.00028 0.00002 -0.00015 -0.00038 0.00052 0.00041 -0.00045 0.00004 0.00058 0.00059 -0.00117 -0.00039 0.00049 -0.00010 0.00009 0.00008 0.00113 -0.00029 -0.00052 -0.00052 -0.00035 0.00031 0.00003 -0.00007 -0.00038 0.00045 0.00024 -0.00039 0.00015 -0.00001 -0.00001 -0.00006 -0.00007 -0.00001 0.00003 0.00005 0.00009 0.00016 -0.00010 0.00003 0.00009 -0.00017 -0.00004 -0.00002 0.00000 0.00002 -0.00002 -0.00002 0.00002 0.00004 0.00008 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00037 -0.00156 -0.00022 0.00019 -0.00010 0.00039 0.00012 -0.00030 -0.00115 0.00020 -0.00001 -0.00014 -0.00018 -0.00009 -0.00009 -0.00030 0.00019 -0.00011 0.00000 -0.00008 -0.00022 -0.00003 0.00021 -0.00017 -0.00084 -0.00091 0.00029 0.00062 -0.00004 -0.00042 0.00046 0.00030 -0.00042 0.00013 0.00061 0.00070 -0.00132 -0.00035 0.00044 -0.00009 0.00016 0.00015 0.00124 -0.00032 -0.00064 -0.00064 -0.00035 0.00025 0.00010 -0.00006 -0.00037 0.00043 0.00017 -0.00031 0.00014 0.00000 -0.00001 -0.00007 -0.00007 -0.00001 0.00003 0.00006 0.00009 0.00013 -0.00006 0.00003 0.00006 -0.00014 -0.00004 -0.00002 0.00000 0.00002 -0.00002 -0.00002 0.00002 0.00004 0.00008 0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 2.67538 2.66016 2.75971 2.67384 2.54357 2.60826 1.91916 1.91638 2.71832 2.65691 2.66746 2.67647 2.07127 2.09216 2.09215 2.08048 2.67199 2.06793 2.68752 2.07047 2.07065 1.85241 2.22341 2.20736 1.82172 2.04545 2.14388 2.09386 1.83408 2.30926 2.13984 1.93127 2.26473 2.08718 1.98530 2.12408 2.17381 2.04094 2.13815 2.10409 1.94604 1.94589 1.90544 1.90429 1.87999 1.87986 2.06361 2.09718 2.12240 2.11577 2.08205 2.08537 2.11903 2.08457 2.07959 -0.00010 3.14154 -3.14131 0.00033 0.00010 -3.14150 3.14131 -0.00028 2.07302 -2.07697 -0.00210 -1.06811 1.06507 3.13995 -0.00002 3.14158 -0.00005 3.14155 -3.14151 0.00008 0.00016 -3.14144 0.00008 -3.14152 -3.14156 0.00003 3.14151 -0.00011 -0.00003 3.14154 3.14157 -0.00001 -0.00001 3.14159 0.00001 3.14159 -3.14155 0.00003 0.00000 -3.14158 3.14159 0.00000 0.00000 3.14158 -3.14157 0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000712 0.000111 0.003297 0.000540 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.741694e-06 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 1 1 1 2 2 3 3 3 4 4 5 7 7 8 8 8 9 9 10 10 11 4 6 8 5 6 6 19 20 5 7 9 10 12 13 14 15 11 16 11 17 18 1.4159 1.4085 1.4605 1.4148 1.3461 1.38 1.0155 1.0143 1.4391 1.4059 1.4116 1.4164 1.0962 1.1072 1.1072 1.1011 1.4139 1.0944 1.4222 1.0957 1.0959 -DE/DX = -0.0003|-DE/DX = -0.0007|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0005|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = -0.0001 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 4 4 6 5 6 6 19 1 1 5 2 2 4 1 1 2 4 4 10 1 1 1 13 13 14 5 5 11 7 7 11 9 9 10 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 6 8 8 6 19 20 20 5 7 7 4 9 9 2 3 3 10 12 12 13 14 15 14 15 15 11 16 16 11 17 17 10 18 18 106.137 127.3803 126.4827 104.425 117.2477 122.8185 119.9338 105.0873 132.3352 122.5775 110.6366 129.7839 119.5795 113.714 121.6605 124.6254 116.9575 122.4819 120.5606 111.4907 111.4825 109.1024 109.1263 107.752 107.7449 118.256 120.1453 121.5988 121.2278 119.3137 119.4585 121.4017 119.4547 119.1436 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 6 6 8 8 4 4 8 8 4 4 4 6 6 6 6 6 5 5 19 19 20 20 1 1 7 7 1 1 5 5 2 2 4 4 4 4 12 12 5 5 16 16 7 7 17 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 10 10 10 4 4 4 4 6 6 6 6 8 8 8 8 8 8 5 5 6 6 6 6 6 6 5 5 5 5 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 5 7 5 7 2 3 2 3 13 14 15 13 14 15 4 9 1 3 1 2 1 2 2 9 2 9 10 12 10 12 11 16 11 16 11 17 11 17 10 18 10 18 9 18 9 -0.0055 179.9977 -179.9799 0.0233 0.006 -179.9961 179.9807 -0.0214 118.7679 -118.9983 -0.1221 -61.2015 61.0323 179.9085 -0.0001 179.9995 -0.0037 179.9985 -179.9944 0.0032 0.0067 -179.9957 0.0036 -179.996 -179.9992 0.0012 179.9953 -0.0067 -0.001 179.9969 180.0001 -0.0003 -0.0004 179.9992 0.0001 179.9994 -179.9979 0.0014 -0.0005 -179.9996 179.9999 0.0008 0.0006 179.9998 -179.9986 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 138.1057 AuxInfo=1/0/N:8,11,10,9,7,5,4,6,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.2/rA:20NN2NC3C3C3C3CC3C3C3HHHHHHHHH/rB:;;s1;s2s4;s1s2s3;s4;s1;s5;s7;s9s10;s7;s8;s8;s8;s9;s10;s11;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.222645 0.000000 2.350960 2.403925 0.000000 1.371453 2.279036 3.491415 0.000000 2.183562 1.376013 3.468348 1.392210 0.000000 1.367067 1.314325 1.354267 2.212427 2.135349 0.000000 2.530400 3.608886 4.820943 1.395286 2.453443 3.589990 0.000000 1.446875 3.616132 2.899226 2.505856 3.595061 2.515389 3.154028 0.000000 3.517873 2.520641 4.821175 2.412295 1.405102 3.516878 2.844127 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-0.00082 -0.37774 -0.32770 -0.00001 0.01512 0.66584 0.70932 -0.69815 -0.46720 0.72156 -0.52490 -0.00072 -0.54149 -0.00062 0.42808 -0.05234 -0.00004 0.20688 -0.51614 -0.00052 0.53280 0.36085 0.26971 0.00179 0.25950 -0.00109 0.54787 -0.54950 0.52106 -0.26215 0.00073 -0.00052 0.01097 -0.34050 -0.04909 -0.02552 0.10910 0.00110 -0.01385 0.00053 -0.22657 -0.18636 -0.03182 2.28310 0.25989 0.76692 -0.27099 -0.55447 1.98203 0.36174 0.43834 0.32457 0.27239 0.43704 -0.00631 0.07811 0.44567 0.38118 -0.09324 0.66312 0.26070 -0.00777 0.76375 -0.04683 0.10857 -0.08254 -0.03533 0.02607 -0.02476 -0.00917 0.00936 -0.00815 0.00716 -0.01265 -0.03429 0.00133 0.00397 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 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 H 1S 2S 13 H 1S 2S 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 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 H 1S|2S|13 H 1S|2S|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 1.15903 0.83109 0.82368 0.66218 0.99006 0.97327 1.18672 0.09267 0.06572 0.42860 1.15959 0.83048 0.87282 0.71993 0.90367 1.12639 0.95165 -0.10820 0.28094 0.31143 1.15896 0.83146 0.81283 0.72021 0.95645 0.99581 1.23346 0.16972 0.19150 0.55931 1.17422 0.81392 0.76371 0.25388 0.83444 0.96018 0.85409 -0.11022 -0.08215 0.20865 1.17425 0.81392 0.76470 0.34344 0.91212 0.89799 0.83312 -0.07750 0.08485 0.21802 1.17426 0.81426 0.77888 0.16544 0.88132 0.85892 0.85808 -0.02952 0.24568 0.17440 1.17429 0.81414 0.74613 0.50086 0.91328 0.93137 0.80885 0.05867 0.17484 0.26601 1.17417 0.81436 0.73366 0.71549 0.93071 0.82892 0.96364 0.19896 0.12127 0.19185 1.17435 0.81409 0.75184 0.52780 0.91225 0.94843 0.76947 0.02332 0.17060 0.24396 1.17436 0.81416 0.75258 0.50837 0.92248 0.92713 0.77934 0.07134 0.02769 0.25547 1.17436 0.81417 0.75276 0.50585 0.93585 0.91566 0.77837 0.12977 -0.03103 0.25941 0.52131 0.25674 0.51568 0.24517 0.51568 0.24528 0.51383 0.23368 0.51835 0.23636 0.52052 0.25678 0.52043 0.25380 0.48794 0.17402 0.49432 0.17566 4.0515 3.6004 0.0030 5.4201 -45.1769 -61.3130 -69.0888 3.5810 0.0083 -0.0030 13.3493 -2.7867 -10.5626 3.5810 0.0083 -0.0030 48.6159 8.7449 -0.0059 -0.9679 -7.9814 0.0378 2.7213 -1.9015 0.0013 -0.0100 -1150.8609 -596.9371 -79.5425 -45.2471 0.0985 -4.9678 -0.0302 -0.0074 0.0095 -295.7813 -288.9292 -125.2536 -0.0422 0.0106 2.1111 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 138.1057 AuxInfo=1/0/N:8,11,10,9,7,5,4,6,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.2/rA:20NN2NC3C3C3C3CC3C3C3HHHHHHHHH/rB:;;s1;s2s4;s1s2s3;s4;s1;s5;s7;s9s10;s7;s8;s8;s8;s9;s10;s11;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.306683 0.000000 2.434943 2.413987 0.000000 1.415946 2.346888 3.578826 0.000000 2.266411 1.414836 3.527431 1.439078 0.000000 1.408522 1.346054 1.380027 2.257755 2.182307 0.000000 2.581206 3.681727 4.929995 1.405869 2.495217 3.648114 0.000000 1.460489 3.706027 3.001255 2.578542 3.697286 2.561878 3.251682 0.000000 3.606217 2.559330 4.878378 2.463519 1.411562 3.569984 2.893163 4.978105 0.000000 3.787042 4.220966 5.949051 2.405837 2.823260 4.587011 1.416397 4.641780 2.473236 0.000000 4.176703 3.789302 5.926104 2.791278 2.425100 4.554756 2.473340 5.339809 1.413854 1.422172 0.000000 2.950661 4.544795 5.385589 2.198463 3.498257 4.241517 1.096162 3.106871 3.989256 2.187827 3.466334 0.000000 2.131583 4.130381 3.047324 3.297352 4.293197 2.920470 3.995734 1.107173 5.595359 5.357534 6.018758 3.825310 0.000000 2.131478 4.129886 3.044842 3.298491 4.293766 2.919307 3.997757 1.107168 5.596347 5.359613 6.020396 3.827706 1.804145 0.000000 2.097142 4.391680 4.065438 2.681795 4.038398 3.433427 2.838516 1.101100 5.138768 4.249559 5.202471 2.354393 1.783720 1.783636 0.000000 4.442940 2.869948 5.283933 3.459432 2.177536 4.106011 3.987513 5.872474 1.094360 3.471119 2.195003 5.083615 6.436988 6.437693 6.138977 0.000000 4.724643 5.315955 6.979082 3.403880 3.918732 5.633152 2.174014 5.393072 3.456388 1.095690 2.180778 2.510206 6.098879 6.101267 4.819821 4.366344 0.000000 5.270860 4.712770 6.946873 3.886922 3.420355 5.588924 3.455222 6.428591 2.173396 2.177486 1.095855 4.356846 7.100348 7.102084 6.248575 2.526230 2.494707 0.000000 3.331027 2.617832 1.015513 4.308034 3.947827 2.054021 5.702058 4.014512 5.177132 6.589120 6.370529 6.260870 4.021501 4.019057 5.070807 5.380552 7.655059 7.325504 0.000000 2.691448 3.332030 1.014260 4.033471 4.283085 2.109602 5.272519 2.722847 5.678745 6.439101 6.604760 5.535132 2.587232 2.583997 3.823331 6.183675 7.409185 7.662849 1.757249 0.000000 2.3720052 0.9137825 0.6624949 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= 126 126 126 126 126 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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= 3570 NPrTT= 18403 LenC2= 3420 LenP2D= 12404. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 6.95D-04 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 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= 126 126 126 126 126 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -473.667762607892 -473.685966117036 -0.018203509144 -473.835996099668 -0.150029982632 -473.849817742635 -0.013821642967 -473.875848036567 -0.026030293932 -473.877502776795 -0.001654740228 -473.877653802741 -0.000151025946 -473.877662979733 -0.000009176992 -473.877625125702 0.000037854031 -473.877625131565 -0.000000005863 -473.877625342876 -0.000000211311 -473.877625373662 -0.000000030786 -473.877625383190 -0.000000009528 -473.877625383552 -0.000000000362 -473.877625383615 -0.000000000063 -473.877625383610 0.000000000005 -473.877625384 16 4.724066943436e+02 -2.278860668006e+03 7.447050323731e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=35227454. IVT= 69278 IEndB= 69278 NGot= 939524096 MDV= 905369923 LenX= 905369923 LenY= 905353098 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.59396785e+00 1.41652112e+00 1.16199467e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.008039143 0.039773899 -0.000025514 0.007163653 -0.044549274 0.000002740 0.034476928 -0.008333164 0.000000529 -0.016329617 0.022970921 -0.000017552 -0.030454593 -0.025795057 -0.000018272 0.010114676 0.003237036 0.000046257 0.001843708 0.004700698 0.000019160 0.003875320 -0.007241161 -0.000015542 -0.001037118 -0.007482337 0.000008923 -0.006612900 0.015148857 -0.000023111 -0.005153051 -0.013138990 0.000013387 0.001040067 0.008274455 -0.000001478 0.007155630 0.007200658 0.005599282 0.007162073 0.007176911 -0.005563745 -0.003120318 0.003548813 -0.000003285 0.000930978 -0.006533235 -0.000006115 -0.004433004 0.003962460 0.000002344 -0.005441200 -0.002150870 0.000000736 -0.005852261 -0.003389591 -0.000009387 -0.003368114 0.002618972 -0.000009355 0.044549274 0.011972299 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -473.889517115045 -473.889534924659 -0.000017809614 -473.889529247234 0.000005677426 -473.889536886588 -0.000007639354 -473.889537049180 -0.000000162592 -473.889537072645 -0.000000023465 -473.889537074234 -0.000000001589 -473.889537074348 -0.000000000114 -473.889537074359 -0.000000000011 -473.889537074360 0.000000000000 -473.889537074 10 4.715706880260e+02 -2.255921965888e+03 7.337860598866e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=35227454. IVT= 69278 IEndB= 69278 NGot= 939524096 MDV= 905369923 LenX= 905369923 LenY= 905353098 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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-0.00080 -0.67273 -0.58520 -0.40284 -0.03523 -0.96802 -0.67241 -0.49444 -0.05998 0.00042 0.05753 0.16848 -0.00063 -0.46679 0.35685 -0.00125 0.54735 0.26886 0.23643 0.00139 0.29964 0.53300 0.00261 -0.08078 -0.28963 -0.33962 0.01338 -0.00084 -0.00180 0.23234 0.06984 -0.09036 0.13777 -0.00050 -0.09033 -0.13180 0.00056 0.03540 -0.06407 2.33202 -0.37421 0.83646 -0.20092 -0.18032 1.67274 -0.94113 0.51686 0.59937 -0.02152 -0.00514 0.33512 -0.07649 -0.35375 0.56051 -0.16016 0.67110 0.13983 -0.06392 0.77697 -0.08827 0.24275 -0.06413 -0.03341 0.02734 -0.02322 -0.00632 0.01502 -0.00776 0.00583 -0.01321 -0.03101 -0.00541 0.00619 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 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 H 1S 2S 13 H 1S 2S 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 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 H 1S|2S|13 H 1S|2S|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 1.15912 0.83112 0.81893 0.70365 0.96640 0.95355 1.18344 0.10850 0.07980 0.43529 1.15975 0.83035 0.88021 0.76051 0.88762 1.09490 0.94460 -0.06176 0.28266 0.32413 1.15899 0.83146 0.81294 0.72780 0.94614 0.99370 1.23054 0.17571 0.19361 0.56006 1.17433 0.81399 0.76130 0.30428 0.81320 0.93919 0.84409 -0.11621 -0.09235 0.21832 1.17435 0.81398 0.76315 0.39159 0.89902 0.87696 0.81946 -0.07745 0.06895 0.22551 1.17438 0.81430 0.77996 0.19393 0.86479 0.83901 0.83998 -0.03300 0.21720 0.18619 1.17433 0.81417 0.74601 0.51752 0.90359 0.92573 0.80293 0.05033 0.16386 0.26823 1.17421 0.81442 0.73119 0.72244 0.92536 0.81914 0.95648 0.19934 0.12010 0.20141 1.17437 0.81412 0.75090 0.54062 0.90425 0.94317 0.77083 0.02670 0.15968 0.24781 1.17440 0.81420 0.75214 0.52366 0.91347 0.91519 0.77569 0.07313 0.02874 0.26103 1.17441 0.81420 0.75259 0.52089 0.92887 0.90483 0.77210 0.12794 -0.02572 0.26238 0.51539 0.26599 0.50988 0.25146 0.50989 0.25158 0.51014 0.23976 0.51358 0.24378 0.51634 0.26588 0.51635 0.26378 0.48661 0.17343 0.49364 0.17907 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 N N N C C C C C C C C H H H H H H H H H -0.239787 -0.102952 -0.630939 0.339874 0.044476 0.123262 -0.366702 -0.664096 -0.332448 -0.231650 -0.232489 0.218623 0.238659 0.238529 0.250097 0.242643 0.217782 0.219864 0.339968 0.327285 0.00000 1.53033739e+00 1.39898603e+00 1.57782602e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.8897 3.5559 0.0004 5.2701 -45.2261 -60.4528 -69.8132 3.7669 0.0024 0.0007 13.2713 -1.9554 -11.3158 3.7669 0.0024 0.0007 46.9948 8.9727 -0.0356 0.4832 -6.7081 -0.0080 2.7570 -1.7239 -0.0143 0.0022 -1197.8958 -618.8782 -81.1430 -43.1335 -0.0300 -6.6694 -0.0035 -0.0409 0.0199 -301.9560 -299.4839 -131.0172 -0.0072 -0.0081 1.7832 0 -473.8895371 4.042E-9 2.247E-4 9.8668825,-1.4538279,-8.4130545,2.8005619,0.0017488,0.0004919 C01 [X(C8H9N3)] 1.5303374 1.398986 0.0001578 @ 0.000069933 -0.000695210 0.000005739 0.000159072 -0.000158261 0.000001638 0.000184307 0.000022812 -0.000000216 0.000158357 -0.000667784 -0.000001846 0.000230144 0.000676197 -0.000001120 -0.000676418 0.000868613 -0.000004111 -0.000072566 0.000262907 0.000001482 -0.000195074 -0.000043909 -0.000002941 0.000055496 -0.000255996 -0.000000744 0.000008535 -0.000013485 -0.000000510 -0.000068296 0.000082518 0.000000911 -0.000054163 -0.000057554 0.000000095 -0.000023262 0.000035595 -0.000035010 -0.000023539 0.000035242 0.000034931 0.000168547 -0.000000766 0.000000297 -0.000013152 0.000039771 0.000000072 0.000052561 0.000029181 -0.000000155 0.000087387 -0.000017681 -0.000000079 0.000001557 -0.000049008 -0.000000057 -0.000049425 -0.000093184 0.000001623 138.1057 AuxInfo=1/0/N:8,11,10,9,7,5,4,6,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.2/rA:20NN2NC3C3C3C3CC3C3C3HHHHHHHHH/rB:;;s1;s2s4;s1s2s3;s4;s1;s5;s7;s9s10;s7;s8;s8;s8;s9;s10;s11;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000074187 EM64L-G09RevD.01 6-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C8H9N3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 138.1057 0 1 AuxInfo=1/0/N:8,11,10,9,7,5,4,6,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.2/rA:20NN2NC3C3C3C3CC3C3C3HHHHHHHHH/rB:;;s1;s2s4;s1s2s3;s4;s1;s5;s7;s9s10;s7;s8;s8;s8;s9;s10;s11;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31447.inp" -scrdir="/scratch/" chk=000074187-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 000074187 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 14.0030740 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 2 2 2 0 0 0 0 0 0 0 0 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 (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| 0.000852 0.000218 0.004582 0.001125 0.000450 0.000300 0.001800 0.001200 NO YES NO YES -2.176865e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 576.6756481610 128 300 128 39 39 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 138.1057 AuxInfo=1/0/N:8,11,10,9,7,5,4,6,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.2/rA:20NN2NC3C3C3C3CC3C3C3HHHHHHHHH/rB:;;s1;s2s4;s1s2s3;s4;s1;s5;s7;s9s10;s7;s8;s8;s8;s9;s10;s11;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.306683 0.000000 2.434943 2.413988 0.000000 1.415946 2.346888 3.578826 0.000000 2.266411 1.414836 3.527430 1.439078 0.000000 1.408521 1.346054 1.380027 2.257755 2.182307 0.000000 2.581207 3.681728 4.929996 1.405870 2.495218 3.648114 0.000000 1.460489 3.706027 3.001255 2.578542 3.697286 2.561878 3.251683 0.000000 3.606217 2.559330 4.878379 2.463519 1.411562 3.569984 2.893163 4.978105 0.000000 3.787042 4.220966 5.949051 2.405837 2.823260 4.587011 1.416396 4.641780 2.473235 0.000000 4.176703 3.789302 5.926105 2.791278 2.425100 4.554756 2.473340 5.339809 1.413854 1.422172 0.000000 2.950661 4.544795 5.385589 2.198464 3.498258 4.241517 1.096162 3.106871 3.989257 2.187828 3.466334 0.000000 2.131583 4.130382 3.047324 3.297352 4.293197 2.920471 3.995734 1.107172 5.595359 5.357534 6.018758 3.825309 0.000000 2.131478 4.129887 3.044842 3.298492 4.293766 2.919307 3.997758 1.107169 5.596348 5.359614 6.020397 3.827707 1.804146 0.000000 2.097142 4.391681 4.065438 2.681795 4.038399 3.433427 2.838517 1.101101 5.138769 4.249559 5.202471 2.354393 1.783720 1.783637 0.000000 4.442940 2.869948 5.283933 3.459432 2.177537 4.106011 3.987512 5.872474 1.094359 3.471118 2.195003 5.083615 6.436988 6.437693 6.138978 0.000000 4.724643 5.315956 6.979082 3.403880 3.918733 5.633152 2.174014 5.393073 3.456389 1.095690 2.180778 2.510206 6.098879 6.101268 4.819821 4.366344 0.000000 5.270860 4.712770 6.946873 3.886922 3.420356 5.588924 3.455221 6.428592 2.173396 2.177485 1.095854 4.356846 7.100348 7.102084 6.248575 2.526230 2.494707 0.000000 3.331027 2.617832 1.015513 4.308034 3.947826 2.054021 5.702058 4.014511 5.177132 6.589120 6.370529 6.260870 4.021501 4.019056 5.070807 5.380552 7.655059 7.325504 0.000000 2.691447 3.332030 1.014260 4.033471 4.283084 2.109602 5.272519 2.722847 5.678745 6.439101 6.604759 5.535132 2.587233 2.583997 3.823331 6.183675 7.409185 7.662849 1.757249 0.000000 C8H9N3 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 0 138.1057 AuxInfo=1/0/N:8,11,10,9,7,5,4,6,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.2/rA:20NN2NC3C3C3C3CC3C3C3HHHHHHHHH/rB:;;s1;s2s4;s1s2s3;s4;s1;s5;s7;s9s10;s7;s8;s8;s8;s9;s10;s11;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;; 2.3720049 0.9137824 0.6624948 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= 3570 NPrTT= 18403 LenC2= 3420 LenP2D= 12404. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 6.95D-04 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 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= 126 126 126 126 126 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -473.687320160037 -473.680643733876 0.006676426161 -473.844030133043 -0.163386399166 -473.858024743080 -0.013994610037 -473.886716529802 -0.028691786722 -473.889276733820 -0.002560204018 -473.889525648232 -0.000248914412 -473.889535738513 -0.000010090281 -473.889536531505 -0.000000792993 -473.889525641211 0.000010890294 -473.889525767221 -0.000000126010 -473.889525738097 0.000000029124 -473.889525784840 -0.000000046743 -473.889525787779 -0.000000002939 -473.889525787825 -0.000000000046 -473.889525787834 -0.000000000009 -473.889525788 16 4.715706888706e+02 -2.255921929062e+03 7.337860662422e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=35227666. IVT= 69490 IEndB= 69490 NGot= 402653184 MDV= 368498799 LenX= 368498799 LenY= 368481974 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= 8256 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 402652852 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=35164191. 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 5.51D-15 1.59D-09 XBig12= 3.85D+02 1.50D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 5.51D-15 1.59D-09 XBig12= 6.71D+01 1.63D+00. 60 vectors produced by pass 2 Test12= 5.51D-15 1.59D-09 XBig12= 4.86D-01 1.07D-01. 60 vectors produced by pass 3 Test12= 5.51D-15 1.59D-09 XBig12= 1.69D-04 1.50D-03. 41 vectors produced by pass 4 Test12= 5.51D-15 1.59D-09 XBig12= 2.60D-08 3.02D-05. 8 vectors produced by pass 5 Test12= 5.51D-15 1.59D-09 XBig12= 3.68D-12 2.88D-07. 2 vectors produced by pass 6 Test12= 5.51D-15 1.59D-09 XBig12= 8.23D-16 3.83D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 291 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 105.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 160.143 -2.403 108.177 0.008 0.000 47.975 314.521 -7.800 224.543 0.015 -0.006 71.342 (Enter /mnt/data/applications/G09/g09/l716.exe) PT551.300S Tue Jun 6 19:38:53 2017 -14.05080 -14.02350 -13.96821 -9.99607 -9.95350 -9.93182 -9.91486 -9.90012 -9.89113 -9.88784 -9.88749 -0.93863 -0.83959 -0.81169 -0.74970 -0.67856 -0.65387 -0.64644 -0.56447 -0.54737 -0.51864 -0.49308 -0.46826 -0.45490 -0.43091 -0.42636 -0.39159 -0.38154 -0.37271 -0.36761 -0.36458 -0.30967 -0.30862 -0.30063 -0.25836 -0.24366 -0.20862 -0.18766 -0.16865 -0.02666 -0.00328 0.03225 0.03682 0.06994 0.09631 0.10051 0.11022 0.11589 0.12725 0.14458 0.15467 0.16083 0.17896 0.18505 0.18994 0.20562 0.21964 0.23554 0.24869 0.25612 0.26758 0.28378 0.29616 0.29618 0.31818 0.32178 0.33031 0.35853 0.36667 0.36756 0.38024 0.38396 0.38810 0.39750 0.42393 0.42794 0.43244 0.43836 0.44916 0.46438 0.47136 0.51163 0.51188 0.53146 0.53556 0.58782 0.61335 0.62686 0.62796 0.64031 0.67453 0.68086 0.70810 0.72682 0.76448 0.86649 0.87167 0.89482 0.92566 0.93874 0.94342 0.95998 0.97436 1.00340 1.03925 1.05584 1.08636 1.11049 1.13053 1.17146 1.19501 1.23586 1.28859 1.37715 1.46446 1.47855 1.49989 22.30381 22.46702 22.51839 22.57147 22.59442 22.66209 22.68852 22.78814 31.45966 31.51576 31.58355 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 N N N C C C C C C C C H H H H H H H H H -0.239879 -0.102966 -0.630925 0.340030 0.044497 0.123270 -0.366811 -0.664086 -0.332415 -0.231667 -0.232506 0.218633 0.238662 0.238531 0.250092 0.242635 0.217784 0.219868 0.339969 0.327283 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 N N N C C C C C C C C -0.239879 -0.102966 0.036328 0.340030 0.044497 0.123270 -0.148178 0.063199 -0.089781 -0.013883 -0.012638 0.00000 1.57310682e+00 1.35084590e+00 1.58087224e-04 1.60143347e+02 -2.40349180e+00 1.08177477e+02 8.20305279e-03 -1.39857642e-04 4.79750679e+01 -74.7822 -11.8781 -0.0008 -0.0006 -0.0006 6.2982 9.7463 91.6902 137.4072 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -74.7795 91.6890 137.4059 171.6243 250.0544 266.7090 282.8126 332.9605 425.7399 449.3494 492.5866 541.7019 565.7879 580.0306 664.1867 683.0530 713.7499 744.1512 759.2936 845.2876 855.4263 891.8367 918.9618 965.3080 1007.4185 1036.0442 1078.6889 1118.7180 1122.4564 1162.6452 1186.2967 1244.6419 1283.4394 1321.2933 1395.8998 1407.1101 1447.1686 1459.9487 1470.8440 1476.3652 1488.4880 1555.4430 1593.2249 1623.4976 1645.5577 2965.8680 3039.4661 3105.9726 3121.3469 3133.1869 3152.6426 3167.9650 3579.4147 3726.2233 1.0759 1.7059 5.2642 1.5007 2.9979 5.3715 3.0658 3.8094 2.2306 1.3544 6.5705 3.4641 5.3774 3.7408 6.2452 7.7272 4.9924 1.3233 3.9265 1.4671 5.3162 3.3210 1.3821 1.2943 2.0667 1.8745 2.9511 1.3055 1.4734 1.1204 2.1575 4.3291 1.6907 3.7902 2.5217 2.5448 2.4329 2.5847 1.8730 1.0410 1.3946 2.6298 2.9795 3.7718 3.1704 1.0368 1.1023 1.0963 1.0860 1.0897 1.0949 1.0988 1.0449 1.1048 0.0035 0.0084 0.0586 0.0260 0.1104 0.2251 0.1445 0.2488 0.2382 0.1611 0.9393 0.5989 1.0142 0.7415 1.6232 2.1241 1.4985 0.4317 1.3338 0.6176 2.2920 1.5563 0.6877 0.7106 1.2358 1.1855 2.0232 0.9626 1.0937 0.8923 1.7889 3.9512 1.6408 3.8986 2.8950 2.9687 3.0020 3.2459 2.3874 1.3369 1.8205 3.7488 4.4560 5.8574 5.0581 5.3732 5.9997 6.2312 6.2339 6.3025 6.4115 6.4971 7.8880 9.0382 25.3956 14.0100 0.0553 118.8680 1.1557 5.8216 4.3073 21.6934 13.5952 147.3724 1.9826 0.8752 5.7778 0.1157 11.1580 0.6857 0.5928 115.3010 3.0513 0.8510 1.9621 2.3505 4.2308 0.2300 15.4400 2.2731 3.7305 0.4281 17.8802 2.4259 15.2311 32.6652 24.7117 17.7355 31.0998 31.3494 41.0610 20.5888 84.8395 13.5379 4.1288 168.9493 27.0195 101.8057 371.3972 70.9866 31.1955 8.3722 3.3672 18.3180 30.6524 19.5225 112.8412 42.6687 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.04 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 -0.04 0.00 0.00 0.04 0.00 0.00 0.02 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 -0.07 0.34 -0.27 -0.18 -0.34 0.27 -0.18 0.00 0.00 0.57 0.00 0.00 0.04 0.00 0.00 -0.03 0.00 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