Gaussian 09 GINC-KIMIK2020 CBGUSER 000183095 EM64L-G09RevD.01 16-Oct-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 192.13319999999993 0 1 AuxInfo=1/0/N:15,13,11,12,6,7,8,10,9,14,5,2,3,4,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.2,14.2/rA:25ONN2N2NC3C3C3C3C3C3C3CC3CHHHHHHHHHH/rB:;;;;;s6;s2s6;s1s3s7;s3s4s8;s7;s1s11;s6;s2s4s5;s12;s11;s2;s13;s13;s13;s15;s15;s15;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19413.inp" -scrdir="/scratch/" chk=000183095.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000183095 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 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 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 R26 R27 1 1 2 2 2 3 3 4 4 5 5 5 6 6 6 7 7 8 11 11 12 13 13 13 15 15 15 9 12 8 14 17 9 10 10 14 14 24 25 7 8 13 9 11 10 12 16 15 18 19 20 21 22 23 1.3982 1.427 1.4123 1.4174 1.0017 1.3421 1.3692 1.4089 1.3581 1.4152 1.0169 1.0235 1.392 1.4073 1.4859 1.45 1.4494 1.4636 1.3631 1.0717 1.4672 1.1006 1.1003 1.0998 1.0999 1.1042 1.1043 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 9 8 8 14 9 10 14 14 24 7 7 8 6 6 9 2 2 6 1 1 3 3 3 4 7 7 12 1 1 11 6 6 6 18 18 19 2 2 4 12 12 12 21 21 22 1 2 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 12 14 17 17 10 14 24 25 25 8 13 13 9 11 11 6 10 10 3 7 7 4 8 8 12 16 16 11 15 15 18 19 20 19 20 20 4 5 5 21 22 23 22 23 23 105.0167 106.1945 125.5385 127.722 111.6763 105.679 114.0285 112.1809 110.0852 114.1995 123.7045 122.0957 119.0862 135.5442 105.3696 131.7649 105.7421 122.4875 120.9031 110.0934 129.0034 127.0711 123.5467 109.3769 107.3214 124.8209 127.8577 112.1989 112.4073 135.3938 112.1044 111.3898 111.5818 106.7849 106.8286 107.8748 112.9772 120.6695 126.2264 112.0267 111.3901 111.3688 107.7462 107.7319 106.3062 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 12 12 9 9 14 14 17 17 8 8 17 17 10 10 9 9 14 14 10 10 24 24 25 25 8 8 13 13 7 7 13 13 7 7 7 8 8 8 6 6 11 11 6 6 9 9 2 2 6 6 7 7 16 16 1 1 1 11 11 11 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 12 12 9 9 12 12 8 8 8 8 14 14 14 14 9 9 10 10 10 10 14 14 14 14 14 14 7 7 7 7 8 8 8 8 13 13 13 13 13 13 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 15 15 15 15 15 15 3 7 11 15 6 10 6 10 4 5 4 5 1 7 4 8 3 8 2 5 2 4 2 4 9 11 9 11 2 10 2 10 18 19 20 18 19 20 1 3 1 3 12 16 12 16 3 4 3 4 1 15 1 15 21 22 23 21 22 23 179.9542 -0.0692 0.0499 -179.9359 179.9542 -0.9016 7.8971 -172.9588 1.7333 -174.4197 173.5606 -2.5924 -179.937 0.0912 -179.1264 -0.0541 -179.6793 1.1403 -1.7863 174.1114 -61.0073 123.3842 172.9908 -2.6177 -0.17 179.8118 -179.975 0.0068 179.2294 0.206 -0.9621 -179.9856 -2.4044 117.1882 -122.1857 177.8056 -62.6018 58.0243 -179.9493 0.025 0.0639 -179.9618 179.9849 -0.0528 -0.0316 179.9308 -179.3404 -0.125 -0.0972 179.1182 -0.0107 179.9705 -179.9716 0.0097 -179.7587 -58.9888 59.5047 0.2601 121.03 -120.4765 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 142 150 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= 6105 NPrTT= 31720 LenC2= 5567 LenP2D= 19055. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 7.21D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00106 0.00932 0.00990 0.01200 0.01519 0.01571 0.01636 0.01661 0.01707 0.01724 0.01735 0.01780 0.01884 0.02108 0.02183 0.02546 0.03599 0.03954 0.07224 0.07278 0.07434 0.07544 0.11309 0.15751 0.15994 0.15998 0.16002 0.16005 0.16009 0.16031 0.16132 0.16547 0.22710 0.24155 0.24350 0.24681 0.25000 0.25006 0.25096 0.25454 0.25550 0.28765 0.32724 0.33214 0.33221 0.33612 0.33664 0.33691 0.33767 0.34432 0.35550 0.35928 0.37414 0.38420 0.39428 0.40082 0.42546 0.42867 0.43770 0.43865 0.44294 0.45464 0.46110 0.46274 0.48606 0.49862 0.50731 0.54749 0.55946 RFO step: Lambda=-4.37814030D-07. 1 2 0.00069560 0.00000058 0.00003242 0.00003241 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 2.67553 2.69099 2.66665 2.65763 1.92330 2.53122 2.57364 2.65926 2.54191 2.60212 1.91681 1.92022 2.69167 2.65873 2.86115 2.71787 2.74469 2.74196 2.61377 2.05734 2.82048 2.08206 2.09314 2.09275 2.08302 2.08948 2.08948 1.85242 1.86442 2.20090 2.21785 1.95733 1.82864 2.14828 2.04243 2.09218 1.97326 2.16055 2.14937 2.07146 2.35838 1.85334 2.30578 1.82268 2.15472 2.11986 1.90767 2.25566 2.19831 2.15395 1.93093 1.87612 2.22764 2.17943 1.93522 2.01275 2.33522 1.94202 1.94540 1.94681 1.87505 1.87470 1.87621 1.97810 2.13747 2.16761 1.92375 1.93950 1.93951 1.89352 1.89352 1.87232 -3.14118 -0.00055 -0.00006 -3.14117 -3.14082 0.00026 0.00502 -3.13707 0.00001 -3.13871 3.13730 -0.00142 3.14077 0.00035 -3.14147 -0.00013 -3.14135 0.00046 -0.00029 3.13837 -0.02610 3.11868 -3.14117 0.00361 -0.00095 3.14114 -3.13872 0.00337 -3.14099 0.00119 -0.00319 3.13899 -0.07167 2.02098 -2.16483 3.07413 -1.11642 0.98097 -3.14031 0.00022 0.00092 3.14145 3.14020 -0.00203 -0.00094 3.14001 3.14135 -0.00046 -0.00069 3.14069 0.00064 -3.14157 -3.14034 0.00064 -3.14152 -1.04171 1.04187 0.00071 2.10051 -2.09910 0.00017 -0.00024 0.00000 0.00000 0.00000 -0.00005 -0.00005 -0.00002 -0.00001 0.00003 0.00004 0.00003 0.00004 -0.00007 0.00001 -0.00001 -0.00001 0.00004 0.00007 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00004 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 0.00001 -0.00003 0.00002 -0.00007 0.00005 -0.00004 0.00005 -0.00001 0.00001 0.00000 0.00000 -0.00003 0.00000 0.00003 0.00002 -0.00001 -0.00001 -0.00004 0.00007 -0.00003 0.00009 0.00009 -0.00018 -0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00003 -0.00001 -0.00001 -0.00002 -0.00001 0.00002 0.00001 0.00000 0.00002 0.00002 0.00002 0.00003 -0.00001 -0.00002 -0.00001 -0.00002 0.00003 0.00000 0.00003 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00002 0.00002 -0.00002 -0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00003 0.00000 0.00002 0.00000 0.00003 0.00001 0.00000 -0.00003 0.00001 -0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00022 -0.00017 -0.00006 0.00000 0.00002 -0.00004 -0.00011 0.00006 -0.00001 -0.00015 0.00000 0.00000 0.00016 -0.00007 0.00007 -0.00012 -0.00018 0.00009 0.00016 0.00001 0.00015 -0.00004 -0.00002 -0.00002 0.00000 -0.00004 -0.00004 -0.00011 -0.00007 0.00038 -0.00050 0.00001 -0.00015 -0.00013 -0.00033 -0.00022 -0.00003 -0.00015 0.00018 -0.00001 -0.00012 0.00013 0.00001 0.00001 -0.00002 -0.00001 -0.00002 0.00003 -0.00007 0.00002 0.00005 -0.00013 0.00060 -0.00048 0.00013 0.00021 -0.00034 -0.00016 -0.00010 -0.00013 0.00019 0.00020 0.00003 0.00017 -0.00006 -0.00011 -0.00032 -0.00008 -0.00006 0.00014 0.00014 0.00021 -0.00010 0.00032 0.00001 -0.00007 0.00012 0.00017 0.00075 0.00080 0.00019 -0.00004 -0.00042 -0.00065 0.00047 -0.00004 0.00049 -0.00003 0.00011 0.00057 -0.00047 -0.00023 -0.00336 -0.00361 -0.00056 -0.00081 -0.00010 0.00013 -0.00015 0.00009 0.00010 0.00004 0.00015 0.00009 0.00019 0.00025 0.00013 0.00014 0.00020 0.00009 -0.00035 0.00011 -0.00052 -0.00006 0.00031 0.00000 0.00052 0.00021 -0.00002 -0.00046 0.00003 -0.00042 -0.00034 -0.00024 -0.00004 0.00006 0.00008 -0.00002 0.00015 -0.00003 -0.00012 0.00005 0.00028 -0.00046 0.00007 0.00001 -0.00001 -0.00005 -0.00004 0.00000 0.00003 0.00020 0.00002 0.00003 0.00006 -0.00009 0.00001 -0.00002 0.00006 0.00006 0.00006 -0.00002 -0.00006 0.00001 0.00002 0.00002 0.00000 0.00004 0.00004 -0.00004 0.00010 -0.00017 0.00007 0.00005 0.00018 0.00012 0.00016 -0.00012 0.00013 -0.00023 0.00009 -0.00016 0.00021 -0.00004 0.00005 -0.00001 -0.00003 -0.00005 -0.00002 0.00008 0.00016 -0.00006 -0.00010 -0.00006 0.00019 -0.00013 0.00017 0.00033 -0.00050 -0.00004 0.00013 0.00015 -0.00010 -0.00010 -0.00007 -0.00017 0.00009 0.00008 0.00006 0.00014 0.00018 -0.00012 -0.00012 -0.00016 -0.00019 0.00024 0.00018 0.00005 0.00014 0.00039 -0.00106 -0.00082 -0.00031 -0.00040 0.00092 0.00082 0.00052 -0.00001 0.00034 -0.00018 -0.00028 0.00019 0.00007 0.00017 0.00572 0.00562 -0.00084 -0.00094 0.00000 0.00024 -0.00007 0.00017 0.00010 -0.00019 0.00017 -0.00012 0.00030 0.00025 0.00035 0.00023 0.00017 0.00027 -0.00038 0.00011 -0.00055 -0.00007 0.00043 0.00000 0.00065 0.00022 0.00009 -0.00037 0.00031 -0.00015 -0.00052 -0.00036 -0.00011 0.00006 0.00011 0.00009 0.00010 -0.00006 -0.00008 -0.00006 0.00050 -0.00063 0.00000 0.00000 0.00001 -0.00009 -0.00015 0.00008 0.00002 0.00005 0.00002 0.00003 0.00023 -0.00016 0.00008 -0.00013 -0.00013 0.00015 0.00022 -0.00001 0.00009 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00015 0.00006 0.00030 -0.00035 0.00006 0.00003 0.00019 0.00003 -0.00014 0.00010 -0.00037 0.00028 -0.00017 0.00008 0.00009 0.00007 -0.00002 -0.00004 -0.00006 -0.00005 0.00011 0.00010 -0.00005 -0.00005 -0.00019 0.00080 -0.00061 0.00030 0.00055 -0.00084 -0.00019 0.00003 0.00003 0.00009 0.00010 -0.00005 -0.00001 0.00004 -0.00002 -0.00026 0.00007 0.00012 0.00001 0.00002 0.00005 -0.00029 0.00057 0.00019 -0.00001 0.00027 0.00056 -0.00032 -0.00003 -0.00012 -0.00044 0.00048 0.00016 0.00099 -0.00005 0.00083 -0.00021 -0.00017 0.00076 -0.00039 -0.00007 0.00236 0.00200 -0.00140 -0.00175 -0.00010 0.00037 -0.00021 0.00026 0.00020 -0.00014 0.00031 -0.00003 0.00049 0.00050 0.00048 0.00037 0.00037 0.00036 -0.00072 0.00022 -0.00107 -0.00013 0.00074 0.00000 0.00117 0.00043 0.00007 -0.00083 0.00033 -0.00057 -0.00086 -0.00060 -0.00015 0.00011 0.00019 0.00007 0.00025 -0.00008 -0.00020 -0.00001 2.67604 2.69036 2.66664 2.65763 1.92331 2.53113 2.57349 2.65934 2.54193 2.60217 1.91683 1.92025 2.69190 2.65857 2.86123 2.71773 2.74456 2.74211 2.61399 2.05733 2.82057 2.08202 2.09314 2.09275 2.08302 2.08948 2.08949 1.85227 1.86448 2.20120 2.21750 1.95738 1.82867 2.14846 2.04246 2.09204 1.97335 2.16018 2.14965 2.07129 2.35846 1.85343 2.30585 1.82266 2.15468 2.11979 1.90762 2.25577 2.19840 2.15390 1.93088 1.87593 2.22844 2.17882 1.93551 2.01329 2.33438 1.94182 1.94543 1.94684 1.87514 1.87480 1.87617 1.97809 2.13751 2.16758 1.92350 1.93957 1.93964 1.89353 1.89354 1.87236 -3.14147 0.00002 0.00013 -3.14118 -3.14055 0.00083 0.00470 -3.13710 -0.00011 -3.13914 3.13778 -0.00126 -3.14143 0.00030 -3.14064 -0.00034 -3.14152 0.00122 -0.00069 3.13830 -0.02375 3.12068 3.14061 0.00185 -0.00105 3.14151 -3.13893 0.00362 -3.14079 0.00105 -0.00288 3.13896 -0.07117 2.02147 -2.16434 3.07450 -1.11604 0.98133 -3.14103 0.00044 -0.00015 3.14133 3.14093 -0.00203 0.00022 3.14044 3.14142 -0.00129 -0.00036 3.14011 -0.00022 3.14102 -3.14049 0.00075 -3.14133 -1.04164 1.04212 0.00063 2.10032 -2.09911 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000235 0.000039 0.003268 0.000696 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.329758e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 2 2 2 3 3 4 4 5 5 5 6 6 6 7 7 8 11 11 12 13 13 13 15 15 15 9 12 8 14 17 9 10 10 14 14 24 25 7 8 13 9 11 10 12 16 15 18 19 20 21 22 23 1.4158 1.424 1.4111 1.4064 1.0178 1.3395 1.3619 1.4072 1.3451 1.377 1.0143 1.0161 1.4244 1.4069 1.5141 1.4382 1.4524 1.451 1.3832 1.0887 1.4925 1.1018 1.1076 1.1074 1.1023 1.1057 1.1057 -DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 9 8 8 14 9 10 14 14 24 7 7 8 6 6 9 2 2 6 1 1 3 3 3 4 7 7 12 1 1 11 6 6 6 18 18 19 2 2 4 12 12 12 21 21 22 1 2 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 12 14 17 17 10 14 24 25 25 8 13 13 9 11 11 6 10 10 3 7 7 4 8 8 12 16 16 11 15 15 18 19 20 19 20 20 4 5 5 21 22 23 22 23 23 106.136 106.8234 126.1024 127.0737 112.1466 104.7735 123.0871 117.0225 119.873 113.0593 123.7902 123.1501 118.6861 135.1252 106.1887 132.1116 104.432 123.4564 121.4589 109.3016 129.2395 125.9538 123.4121 110.6341 107.4937 127.6343 124.872 110.8799 115.322 133.7981 111.2695 111.463 111.5441 107.4324 107.4127 107.4991 113.337 122.4681 124.1947 110.223 111.1254 111.126 108.491 108.4906 107.2759 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 12 12 9 9 14 14 17 17 8 8 17 17 10 10 9 9 14 14 10 10 24 24 25 25 8 8 13 13 7 7 13 13 7 7 7 8 8 8 6 6 11 11 6 6 9 9 2 2 6 6 7 7 16 16 1 1 1 11 11 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 12 9 9 12 12 8 8 8 8 14 14 14 14 9 9 10 10 10 10 14 14 14 14 14 14 7 7 7 7 8 8 8 8 13 13 13 13 13 13 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 15 15 15 15 15 3 7 11 15 6 10 6 10 4 5 4 5 1 7 4 8 3 8 2 5 2 4 2 4 9 11 9 11 2 10 2 10 18 19 20 18 19 20 1 3 1 3 12 16 12 16 3 4 3 4 1 15 1 15 21 22 23 21 22 -179.9761 -0.0314 -0.0036 -179.9757 -179.9558 0.0151 0.2879 -179.7411 0.0008 -179.8346 179.754 -0.0814 -180.0473 0.02 -179.993 -0.0073 -179.9863 0.0265 -0.0169 179.8152 -1.4957 178.6871 180.024 0.2068 -0.0546 179.9738 -179.8355 0.1929 -179.9654 0.0683 -0.1829 179.8508 -4.1061 115.7933 -124.0354 176.1346 -63.9659 56.2054 -179.9263 0.0129 0.0528 179.992 179.92 -0.1164 -0.0541 179.9095 179.9862 -0.0262 -0.0396 179.948 0.0365 180.0015 -179.9284 0.0366 -179.9956 -59.6856 59.6945 0.0406 120.3506 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 192.13319999999993 AuxInfo=1/0/N:15,13,11,12,6,7,8,10,9,14,5,2,3,4,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.2,14.2/rA:25ONN2N2NC3C3C3C3C3C3C3CC3CHHHHHHHHHH/rB:;;;;;s6;s2s6;s1s3s7;s3s4s8;s7;s1s11;s6;s2s4s5;s12;s11;s2;s13;s13;s13;s15;s15;s15;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.441519 0.000000 2.384054 3.609665 0.000000 4.847625 2.314404 2.487000 0.000000 7.146910 2.461366 4.876863 2.473645 0.000000 3.632550 2.573498 2.976427 3.681041 4.955384 0.000000 2.334652 3.730268 2.520575 4.151286 5.922943 1.391996 0.000000 4.061586 1.412338 2.496273 2.344213 3.608963 1.407286 2.350341 0.000000 1.398212 4.044472 1.342087 3.604094 5.802646 2.450022 1.450016 2.673807 0.000000 3.562990 2.293119 1.369151 1.408894 3.585498 2.516961 2.764225 1.463580 2.243478 0.000000 2.316081 5.132958 3.623875 5.556603 7.369901 2.630364 1.449436 3.782191 2.305970 4.152320 0.000000 1.426977 5.927991 3.526736 5.838138 7.943933 3.646534 2.266159 4.518206 2.241692 4.454575 1.363129 0.000000 4.871423 3.144272 4.462042 4.867365 5.591085 1.485861 2.537891 2.531860 3.847194 3.887699 3.258610 4.535548 0.000000 5.755654 1.417433 3.539269 1.358099 1.415200 3.653407 4.532677 2.262845 4.398780 2.205359 5.981994 6.532224 4.491076 0.000000 2.405210 7.392072 4.764019 7.177955 9.363253 5.095995 3.726749 5.981017 3.583676 5.826752 2.618872 1.467184 5.877181 7.952929 0.000000 3.354205 5.629710 4.629990 6.382687 7.988935 3.056445 2.241261 4.385597 3.342210 5.004310 1.071666 2.190800 3.183362 6.643563 3.070903 0.000000 6.202241 1.001726 4.540635 3.273554 2.785153 2.944075 4.264618 2.154723 4.823423 3.263147 5.573773 6.523015 3.023402 2.179455 7.988195 5.904998 0.000000 4.876891 4.220843 4.995179 5.788568 6.676632 2.156340 2.676406 3.449819 4.118037 4.673088 2.866237 4.225768 1.100586 5.535046 5.416186 2.455519 4.121180 0.000000 5.527086 3.194330 4.963527 5.087750 5.499919 2.147355 3.247834 2.879173 4.467454 4.261376 3.980267 5.230833 1.100350 4.551118 6.556914 3.870452 2.866010 1.766777 0.000000 5.561191 3.129566 4.965839 5.047966 5.473420 2.149306 3.277079 2.852313 4.488026 4.244092 4.031051 5.279544 1.099799 4.499435 6.612383 3.930692 2.844521 1.766835 1.778544 0.000000 3.368155 7.925802 5.645065 7.975936 10.041979 5.475892 4.195683 6.536338 4.379429 6.588315 2.850870 2.138453 6.002482 8.632468 1.099939 2.902624 8.417737 5.357026 6.667780 6.728799 0.000000 2.688235 7.831883 5.000380 7.437162 9.701646 5.653936 4.288877 6.433025 3.948971 6.142913 3.325050 2.133946 6.511373 8.295517 1.104235 3.828165 8.485551 6.096888 7.291817 7.127991 1.780342 0.000000 2.691848 7.833501 5.002532 7.441900 9.681432 5.652391 4.287756 6.431623 3.950274 6.143298 3.322389 2.133742 6.508334 8.295249 1.104310 3.823456 8.466082 6.105270 7.064359 7.336470 1.780240 1.767368 0.000000 7.725744 2.786642 5.511102 3.179509 1.016860 5.317758 6.374306 4.048295 6.366694 4.201026 7.804750 8.454490 5.789872 2.051522 9.887626 8.358497 2.894705 6.878065 5.750891 5.477453 10.523184 10.183272 10.295262 0.000000 7.445947 3.324457 5.088877 2.608818 1.023505 5.681204 6.503719 4.287464 6.172180 3.933724 7.949282 8.381943 6.461689 2.035691 9.754031 8.653255 3.769524 7.528525 6.395811 6.400013 10.510251 10.040309 10.001633 1.672243 0.000000 1.5968131 0.3637740 0.2976082 -10.00878 -9.97630 -9.96311 -9.95604 -9.94748 -9.93163 -9.91692 -9.90867 -9.90416 -9.90116 -1.01163 -0.94400 -0.86543 -0.84159 -0.80667 -0.76663 -0.72169 -0.69830 -0.65880 -0.62941 -0.58148 -0.57163 -0.55323 -0.52027 -0.50563 -0.49049 -0.46075 -0.44982 -0.42760 -0.41871 -0.40768 -0.39987 -0.39814 -0.38264 -0.36771 -0.36253 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22.73262 22.79416 31.44657 31.49232 31.55339 31.57297 41.54929 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.81341 -14.05745 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0.49123 0.18076 1.5614 -6.7160 0.9570 6.9612 -55.0777 -89.0667 -89.2937 -3.6419 5.8308 -0.5190 22.7350 -11.2540 -11.4810 -3.6419 5.8308 -0.5190 57.1392 -27.5697 4.0351 7.2636 3.5401 33.1688 0.1579 8.6333 -0.5854 -3.4561 -2739.0402 -948.2230 -106.3010 68.9536 179.5168 -3.1541 -0.3327 11.2578 -0.5949 -705.7343 -646.9155 -173.3455 -19.5106 -3.4880 -8.1606 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192.13319999999993 AuxInfo=1/0/N:15,13,11,12,6,7,8,10,9,14,5,2,3,4,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.2,14.2/rA:25ONN2N2NC3C3C3C3C3C3C3CC3CHHHHHHHHHH/rB:;;;;;s6;s2s6;s1s3s7;s3s4s8;s7;s1s11;s6;s2s4s5;s12;s11;s2;s13;s13;s13;s15;s15;s15;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.444918 0.000000 2.403792 3.575342 0.000000 4.851437 2.299119 2.466893 0.000000 7.099305 2.439898 4.795403 2.405687 0.000000 3.659799 2.575551 2.976810 3.690002 4.932826 0.000000 2.327928 3.745919 2.509960 4.157399 5.899196 1.424372 0.000000 4.071245 1.411129 2.477191 2.350470 3.582646 1.406942 2.361820 0.000000 1.415832 4.029969 1.339465 3.593887 5.742195 2.462525 1.438233 2.666017 0.000000 3.579673 2.262134 1.361911 1.407220 3.519641 2.517092 2.766583 1.450983 2.241508 0.000000 2.311905 5.152763 3.626917 5.565996 7.350114 2.659038 1.452426 3.795713 2.311461 4.161208 0.000000 1.424013 5.960740 3.550480 5.858829 7.926892 3.698947 2.287011 4.550705 2.270034 4.483593 1.383150 0.000000 4.918802 3.188804 4.490703 4.910414 5.618042 1.514054 2.592291 2.569351 3.884972 3.918097 3.303947 4.604979 0.000000 5.750688 1.406358 3.503803 1.345118 1.376983 3.652144 4.536606 2.262273 4.378112 2.180591 5.988946 6.550568 4.527893 0.000000 2.464457 7.452180 4.840272 7.240257 9.379232 5.165715 3.768601 6.041632 3.656630 5.897481 2.645446 1.492535 5.949347 8.005979 0.000000 3.355695 5.705291 4.661404 6.435906 8.028476 3.129846 2.286018 4.447232 3.372531 5.051710 1.088695 2.195509 3.269936 6.702039 3.044189 0.000000 6.233442 1.017769 4.530932 3.272194 2.781192 2.962580 4.307530 2.172475 4.835724 3.254286 5.621519 6.585901 3.072744 2.177027 8.073994 6.009622 0.000000 4.905267 4.257880 5.007904 5.816775 6.695364 2.171757 2.711603 3.471900 4.139265 4.688301 2.899281 4.279182 1.101776 5.561387 5.464739 2.531168 4.171924 0.000000 5.570250 3.265063 4.997185 5.147153 5.579305 2.178642 3.298204 2.934861 4.504535 4.304252 4.016583 5.291523 1.107642 4.614931 6.618416 3.944615 2.971257 1.781007 0.000000 5.625293 3.168723 4.999673 5.089667 5.478018 2.179499 3.344711 2.887106 4.536949 4.273399 4.098008 5.369805 1.107436 4.528444 6.708104 4.041766 2.849553 1.780614 1.786328 0.000000 3.398958 7.934331 5.680890 7.995058 10.014050 5.487769 4.188412 6.543703 4.409974 6.611726 2.831102 2.140119 6.008862 8.637570 1.102287 2.812932 8.448648 5.342988 6.660852 6.761004 0.000000 2.762415 7.901093 5.096328 7.516915 9.717719 5.728313 4.334154 6.502415 4.034682 6.229223 3.348747 2.154024 6.585372 8.360496 1.105706 3.798157 8.568689 6.139067 7.358076 7.227081 1.791850 0.000000 2.762488 7.901190 5.096306 7.517127 9.717263 5.728596 4.334074 6.502516 4.034473 6.229305 3.348377 2.154031 6.584749 8.360652 1.105706 3.797208 8.568019 6.158747 7.129385 7.434008 1.791846 1.780822 0.000000 7.832799 2.706845 5.613249 3.327006 1.014333 5.282122 6.406509 4.044861 6.440439 4.283032 7.836728 8.545091 5.708305 2.109486 10.022247 8.411959 2.663603 6.807134 5.567546 5.446040 10.581669 10.400797 10.403693 0.000000 7.452752 3.332005 5.068532 2.602898 1.016134 5.701349 6.525837 4.307001 6.166873 3.930414 7.974637 8.413187 6.519035 2.049400 9.822906 8.731526 3.779163 7.576879 6.511409 6.416700 10.536185 10.102786 10.102503 1.757311 0.000000 1.5799413 0.3619125 0.2955655 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= 165 165 165 165 165 MxSgAt= 25 MxSgA2= 25. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F 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= 6105 NPrTT= 31720 LenC2= 5555 LenP2D= 19008. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 6.96D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 164 164 164 164 164 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -680.169823591723 -680.195948801986 -0.026125210263 -680.372702242618 -0.176753440632 -680.382304343761 -0.009602101143 -680.424233954218 -0.041929610457 -680.426794787934 -0.002560833716 -680.427181374123 -0.000386586190 -680.427218658242 -0.000037284119 -680.427223741263 -0.000005083021 -680.427264819401 -0.000041078138 -680.427264676630 0.000000142771 -680.427264995057 -0.000000318427 -680.427265038707 -0.000000043650 -680.427265053391 -0.000000014684 -680.427265053885 -0.000000000494 -680.427265053918 -0.000000000033 -680.427265053905 0.000000000012 -680.427265054 17 6.775168325388e+02 -3.464890928621e+03 1.167497282642e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247740. IVT= 107340 IEndB= 107340 NGot= 939524096 MDV= 833776377 LenX= 833776377 LenY= 833747036 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.14286831e-01 -2.64227029e+00 3.76507009e-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 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.002398044 -0.005262805 -0.000071341 -0.011420232 0.027070002 0.000013488 0.004308383 -0.004614071 -0.000014135 0.009497391 -0.006071530 -0.002655062 -0.014634973 0.007706391 0.007594312 0.016379094 -0.001265132 0.000657665 -0.014610784 0.023074734 -0.000260268 0.000078839 0.009665603 0.002401106 0.015238943 -0.000855743 0.000141775 0.004850845 -0.013714210 -0.000347159 0.015667719 -0.004471236 -0.000194344 -0.006153803 0.014032991 0.000162523 -0.003570908 -0.013784960 -0.000098003 -0.003838934 0.001698594 -0.002779013 -0.018127893 0.001563493 -0.000007580 -0.009031316 -0.009170643 -0.000040802 0.008470041 -0.012455309 -0.002303665 -0.001186350 -0.000000513 0.000055223 0.002798144 -0.002395051 -0.003266822 0.003238110 -0.002258193 0.003185350 0.000224334 -0.002203160 -0.000005459 0.000405184 0.000549250 0.001401432 0.000395648 0.000548929 -0.001382179 0.005871491 -0.009697337 0.002570209 -0.002450929 0.002309905 -0.004757252 0.027070002 0.007873684 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -680.435493511443 -680.435505174528 -0.000011663085 -680.435504856961 0.000000317567 -680.435505326557 -0.000000469596 -680.435505346520 -0.000000019963 -680.435505355006 -0.000000008486 -680.435505355211 -0.000000000205 -680.435505355213 -0.000000000002 -680.435505355238 -0.000000000025 -680.435505355 9 6.773363493794e+02 -3.460668500484e+03 1.165639340177e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247740. IVT= 107340 IEndB= 107340 NGot= 939524096 MDV= 833776377 LenX= 833776377 LenY= 833747036 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.806962 -14.056544 -14.032240 -13.988940 -13.977656 -10.011369 -9.970738 -9.959186 -9.951580 -9.944740 -9.931776 -9.913494 -9.909763 -9.901050 -9.900836 -0.999500 -0.948616 -0.864954 -0.842770 -0.805268 -0.755715 -0.711104 -0.691582 -0.656441 -0.625032 -0.580618 -0.570551 -0.557876 -0.515696 -0.508375 -0.497401 -0.458573 -0.449963 -0.424600 -0.416190 -0.398428 -0.397218 -0.393849 -0.382536 -0.362197 -0.358899 -0.358116 -0.353493 -0.336126 -0.309630 -0.306883 -0.287001 -0.260973 -0.228028 -0.227427 -0.201465 -0.195795 -0.171678 -0.054864 -0.014055 0.013736 0.024225 0.033927 0.053374 0.082121 0.085710 0.091133 0.101829 0.113665 0.119292 0.121813 0.137082 0.144621 0.161263 0.172715 0.175159 0.178607 0.181263 0.184786 0.196449 0.216003 0.221704 0.234345 0.236306 0.251583 0.253529 0.261585 0.270638 0.271429 0.290527 0.301686 0.304011 0.313673 0.317388 0.322262 0.344987 0.354400 0.361695 0.377884 0.384050 0.386896 0.397640 0.399198 0.400577 0.412791 0.432731 0.434236 0.443655 0.456809 0.469500 0.472009 0.501372 0.503472 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14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 1 O 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13241 0.85921 0.95792 0.90399 0.99832 1.17431 1.24080 0.17638 0.33702 0.45553 1.15909 0.83117 0.82152 0.73585 0.96835 0.97734 1.18629 0.15410 0.16547 0.48622 1.15968 0.83038 0.88206 0.75752 0.91535 1.15264 0.87898 -0.19859 0.24769 0.27250 1.15976 0.83032 0.88362 0.76028 0.89991 1.08758 0.93940 -0.04929 0.23368 0.31418 1.15900 0.83146 0.81522 0.71575 0.94447 0.99602 1.22978 0.17549 0.18422 0.55181 1.17432 0.81393 0.74538 0.40687 0.90417 0.89850 0.79613 -0.07848 -0.10703 0.20769 1.17427 0.81396 0.74674 0.45032 0.91489 0.89425 0.82759 -0.16961 -0.08238 0.25035 1.17427 0.81392 0.75084 0.38841 0.82396 0.92380 0.86329 -0.11107 -0.04668 0.22377 1.17432 0.81399 0.76762 0.33495 0.79637 0.89438 0.85881 -0.00364 0.24770 0.20535 1.17430 0.81406 0.76423 0.38555 0.87124 0.87603 0.83791 -0.06755 0.32214 0.22602 1.17426 0.81412 0.73790 0.56833 0.88824 0.93185 0.83658 0.12087 0.17978 0.28280 1.17450 0.81400 0.77481 0.33064 0.86852 0.80542 0.82609 -0.13232 -0.02133 0.21021 1.17418 0.81430 0.72136 0.72368 0.93885 0.87216 0.92354 0.27492 0.15557 0.21426 1.17438 0.81427 0.77931 0.18503 0.86346 0.84224 0.83331 -0.00372 0.24286 0.18338 1.17416 0.81434 0.72391 0.71897 0.86790 0.94043 0.93868 0.16059 0.22309 0.22708 0.51267 0.23231 0.49151 0.20035 0.51111 0.24150 0.50694 0.25690 0.50757 0.26228 0.50803 0.26006 0.50521 0.24787 0.50522 0.24787 0.49343 0.19381 0.48502 0.16628 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 N N N N C C C C C C C C C C H H H H H H H H H H -0.235898 -0.485408 0.101787 -0.059421 -0.603218 0.238526 0.179614 0.195492 -0.089847 -0.203926 -0.534737 0.349459 -0.812809 0.085473 -0.789146 0.255019 0.308143 0.247383 0.236166 0.230147 0.231914 0.246922 0.246911 0.312760 0.348695 0.00000 1.22233509e+00 -2.86695912e+00 2.47285363e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.1069 -7.2871 0.0629 7.9220 -46.8843 -89.3403 -90.4581 -6.9089 0.4629 -0.0187 28.6766 -13.7794 -14.8972 -6.9089 0.4629 -0.0187 112.4554 -30.2926 -0.1750 10.8157 -15.4251 1.9783 -3.4437 7.2682 0.1688 -0.2368 -2448.2510 -964.4958 -105.8371 -23.5320 3.5903 -4.3972 1.6490 -10.5689 1.8583 -693.9688 -671.9607 -176.0721 -0.8207 -3.1489 -11.4656 0 -680.4355054 5.264E-9 8.243E-5 21.3203426,-10.2446346,-11.075708,-5.1366261,0.3441569,-0.0138668 C01 [X(C10H10N4O1)] 1.2223351 -2.8669591 0.0247285 @ -0.000306878 -0.000091715 -0.000022466 0.000001342 0.000002641 0.000033920 -0.000020946 -0.000054534 0.000015877 -0.000008254 -0.000022058 0.000035977 -0.000037724 0.000009006 0.000080578 0.000158343 0.000081278 0.000008879 -0.000115267 -0.000010121 -0.000070293 -0.000050648 -0.000073521 0.000035318 0.000226816 -0.000082957 0.000089526 -0.000028280 0.000102391 -0.000112040 0.000009071 -0.000154409 0.000065000 0.000212184 0.000375079 -0.000032591 -0.000026136 0.000014203 0.000004167 -0.000042467 0.000008954 -0.000029336 0.000043974 -0.000106763 -0.000009331 -0.000043447 0.000022434 0.000004686 0.000001979 -0.000001312 -0.000048365 0.000003206 0.000001703 -0.000007265 0.000006237 -0.000015680 0.000003103 -0.000000755 -0.000013922 -0.000000722 -0.000003824 -0.000003313 0.000001644 -0.000019710 0.000001918 0.000002485 -0.000025961 0.000004742 -0.000002996 0.000039657 -0.000013180 -0.000025604 0.000027488 0.000019135 -0.000020152 192.13319999999993 AuxInfo=1/0/N:15,13,11,12,6,7,8,10,9,14,5,2,3,4,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.2,14.2/rA:25ONN2N2NC3C3C3C3C3C3C3CC3CHHHHHHHHHH/rB:;;;;;s6;s2s6;s1s3s7;s3s4s8;s7;s1s11;s6;s2s4s5;s12;s11;s2;s13;s13;s13;s15;s15;s15;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000183095 EM64L-G09RevD.01 16-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C10H10N4O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 192.13319999999993 0 1 AuxInfo=1/0/N:15,13,11,12,6,7,8,10,9,14,5,2,3,4,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.2,14.2/rA:25ONN2N2NC3C3C3C3C3C3C3CC3CHHHHHHHHHH/rB:;;;;;s6;s2s6;s1s3s7;s3s4s8;s7;s1s11;s6;s2s4s5;s12;s11;s2;s13;s13;s13;s15;s15;s15;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20050.inp" -scrdir="/scratch/" chk=000183095-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000183095 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 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 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| 0.000378 0.000081 0.166571 0.034678 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.661859e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 937.2573371438 170 400 170 53 53 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 0 192.13319999999993 AuxInfo=1/0/N:15,13,11,12,6,7,8,10,9,14,5,2,3,4,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.2,14.2/rA:25ONN2N2NC3C3C3C3C3C3C3CC3CHHHHHHHHHH/rB:;;;;;s6;s2s6;s1s3s7;s3s4s8;s7;s1s11;s6;s2s4s5;s12;s11;s2;s13;s13;s13;s15;s15;s15;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.444918 0.000000 2.403792 3.575341 0.000000 4.851437 2.299118 2.466893 0.000000 7.099305 2.439898 4.795403 2.405687 0.000000 3.659798 2.575551 2.976811 3.690002 4.932826 0.000000 2.327928 3.745919 2.509961 4.157399 5.899195 1.424372 0.000000 4.071245 1.411129 2.477192 2.350471 3.582646 1.406942 2.361820 0.000000 1.415832 4.029968 1.339465 3.593887 5.742195 2.462524 1.438232 2.666016 0.000000 3.579673 2.262134 1.361912 1.407220 3.519641 2.517091 2.766583 1.450983 2.241507 0.000000 2.311905 5.152763 3.626917 5.565996 7.350114 2.659038 1.452426 3.795713 2.311461 4.161207 0.000000 1.424013 5.960739 3.550481 5.858829 7.926892 3.698947 2.287011 4.550705 2.270034 4.483593 1.383150 0.000000 4.918801 3.188803 4.490703 4.910413 5.618041 1.514053 2.592291 2.569350 3.884971 3.918096 3.303947 4.604979 0.000000 5.750688 1.406358 3.503803 1.345118 1.376983 3.652144 4.536606 2.262273 4.378112 2.180591 5.988946 6.550568 4.527893 0.000000 2.464457 7.452179 4.840272 7.240257 9.379232 5.165715 3.768601 6.041632 3.656630 5.897480 2.645446 1.492534 5.949347 8.005979 0.000000 3.355695 5.705290 4.661404 6.435906 8.028476 3.129846 2.286018 4.447231 3.372530 5.051709 1.088694 2.195509 3.269936 6.702039 3.044189 0.000000 6.233441 1.017769 4.530932 3.272194 2.781192 2.962579 4.307529 2.172475 4.835723 3.254285 5.621519 6.585900 3.072743 2.177027 8.073993 6.009621 0.000000 4.905267 4.257879 5.007904 5.816774 6.695364 2.171757 2.711603 3.471899 4.139264 4.688301 2.899281 4.279182 1.101777 5.561387 5.464739 2.531169 4.171923 0.000000 5.570249 3.265062 4.997185 5.147153 5.579304 2.178642 3.298203 2.934861 4.504534 4.304251 4.016583 5.291522 1.107642 4.614931 6.618415 3.944615 2.971257 1.781006 0.000000 5.625292 3.168723 4.999674 5.089667 5.478018 2.179498 3.344710 2.887106 4.536948 4.273398 4.098008 5.369805 1.107435 4.528445 6.708104 4.041766 2.849553 1.780614 1.786327 0.000000 3.398958 7.934330 5.680890 7.995058 10.014050 5.487769 4.188412 6.543703 4.409974 6.611726 2.831102 2.140118 6.008862 8.637570 1.102287 2.812932 8.448648 5.342988 6.660852 6.761004 0.000000 2.762415 7.901093 5.096328 7.516916 9.717719 5.728313 4.334154 6.502415 4.034682 6.229223 3.348747 2.154024 6.585372 8.360496 1.105706 3.798157 8.568688 6.139068 7.358076 7.227081 1.791849 0.000000 2.762488 7.901189 5.096306 7.517128 9.717263 5.728596 4.334074 6.502516 4.034473 6.229304 3.348377 2.154031 6.584749 8.360652 1.105707 3.797207 8.568018 6.158747 7.129384 7.434008 1.791846 1.780822 0.000000 7.832800 2.706846 5.613249 3.327006 1.014333 5.282122 6.406510 4.044862 6.440439 4.283032 7.836728 8.545091 5.708305 2.109486 10.022247 8.411959 2.663603 6.807135 5.567547 5.446040 10.581669 10.400797 10.403694 0.000000 7.452752 3.332005 5.068532 2.602897 1.016135 5.701349 6.525837 4.307002 6.166873 3.930414 7.974637 8.413188 6.519035 2.049400 9.822905 8.731526 3.779163 7.576879 6.511409 6.416701 10.536185 10.102786 10.102503 1.757311 0.000000 C10H10N4O 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 0 192.13319999999993 AuxInfo=1/0/N:15,13,11,12,6,7,8,10,9,14,5,2,3,4,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.2,14.2/rA:25ONN2N2NC3C3C3C3C3C3C3CC3CHHHHHHHHHH/rB:;;;;;s6;s2s6;s1s3s7;s3s4s8;s7;s1s11;s6;s2s4s5;s12;s11;s2;s13;s13;s13;s15;s15;s15;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.5799415 0.3619125 0.2955656 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= 6105 NPrTT= 31720 LenC2= 5555 LenP2D= 19008. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 6.96D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 164 164 164 164 164 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -680.185135543370 -680.210598919327 -0.025463375957 -680.380210217441 -0.169611298114 -680.398517940050 -0.018307722610 -680.433042335804 -0.034524395754 -680.435200947087 -0.002158611283 -680.435483595883 -0.000282648796 -680.435513388058 -0.000029792175 -680.435518094048 -0.000004705990 -680.435512917890 0.000005176158 -680.435512777232 0.000000140658 -680.435513097516 -0.000000320284 -680.435513135653 -0.000000038136 -680.435513147415 -0.000000011762 -680.435513147831 -0.000000000417 -680.435513147875 -0.000000000044 -680.435513147878 -0.000000000003 -680.435513148 17 6.773363186519e+02 -3.460668487995e+03 1.165639319051e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=108248020. IVT= 107620 IEndB= 107620 NGot= 939524096 MDV= 833776097 LenX= 833776097 LenY= 833746756 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= 14535 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= 939523672 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=108147947. 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= 14535 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= 7.95D-15 1.28D-09 XBig12= 7.24D+02 2.25D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 7.95D-15 1.28D-09 XBig12= 1.63D+02 1.82D+00. 75 vectors produced by pass 2 Test12= 7.95D-15 1.28D-09 XBig12= 1.05D+00 1.31D-01. 75 vectors produced by pass 3 Test12= 7.95D-15 1.28D-09 XBig12= 5.00D-04 2.22D-03. 56 vectors produced by pass 4 Test12= 7.95D-15 1.28D-09 XBig12= 1.06D-07 3.30D-05. 13 vectors produced by pass 5 Test12= 7.95D-15 1.28D-09 XBig12= 1.30D-11 4.22D-07. 2 vectors produced by pass 6 Test12= 7.95D-15 1.28D-09 XBig12= 2.23D-15 5.77D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 371 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 150.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 253.174 0.317 133.155 0.011 0.077 65.183 488.584 16.445 292.274 0.096 0.131 100.897 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1126.500S 2017-10-16T06:41:16.000+02:00 -18.80696 -14.05654 -14.03224 -13.98894 -13.97766 -10.01137 -9.97074 -9.95919 -9.95158 -9.94474 -9.93178 -9.91349 -9.90976 -9.90105 -9.90084 -0.99950 -0.94862 -0.86495 -0.84277 -0.80527 -0.75572 -0.71110 -0.69158 -0.65644 -0.62503 -0.58062 -0.57055 -0.55788 -0.51570 -0.50838 -0.49740 -0.45857 -0.44996 -0.42460 -0.41619 -0.39843 -0.39722 -0.39385 -0.38254 -0.36220 -0.35890 -0.35812 -0.35349 -0.33613 -0.30963 -0.30688 -0.28700 -0.26097 -0.22803 -0.22743 -0.20147 -0.19580 -0.17168 -0.05486 -0.01405 0.01373 0.02422 0.03393 0.05337 0.08212 0.08571 0.09113 0.10183 0.11367 0.11929 0.12181 0.13708 0.14462 0.16126 0.17271 0.17516 0.17861 0.18126 0.18479 0.19645 0.21600 0.22170 0.23435 0.23630 0.25158 0.25353 0.26158 0.27064 0.27143 0.29052 0.30169 0.30401 0.31367 0.31738 0.32226 0.34499 0.35440 0.36169 0.37788 0.38405 0.38689 0.39764 0.39920 0.40058 0.41279 0.43273 0.43423 0.44365 0.45681 0.46950 0.47201 0.50137 0.50347 0.51802 0.54572 0.55325 0.55478 0.56549 0.59322 0.61271 0.63320 0.64720 0.64746 0.69450 0.72676 0.72770 0.73381 0.76196 0.77853 0.78259 0.80752 0.83470 0.85167 0.86305 0.87701 0.89985 0.91658 0.92741 0.95639 0.99455 1.01430 1.02263 1.05566 1.05676 1.06475 1.07225 1.09460 1.09923 1.11248 1.15616 1.20362 1.23482 1.26087 1.30397 1.32137 1.37232 1.44698 1.49866 1.52517 1.80286 22.33293 22.45039 22.46714 22.56664 22.60399 22.61049 22.62988 22.64239 22.72863 22.78354 31.44226 31.49137 31.55939 31.58275 41.55245 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 N N N N C C C C C C C C C C H H H H H H H H H H -0.235900 -0.485411 0.101781 -0.059413 -0.603211 0.238503 0.179646 0.195454 -0.089856 -0.203890 -0.534751 0.349452 -0.812801 0.085464 -0.789147 0.255026 0.308144 0.247384 0.236173 0.230152 0.231914 0.246923 0.246912 0.312760 0.348694 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O N N N N C C C C C C C C C C -0.235900 -0.177267 0.101781 -0.059413 0.058242 0.238503 0.179646 0.195454 -0.089856 -0.203890 -0.279725 0.349452 -0.099092 0.085464 -0.063398 0.00000 1.27010909e+00 2.84617959e+00 -7.97280813e-03 2.53173557e+02 3.16791111e-01 1.33154529e+02 1.09321850e-02 7.66347900e-02 6.51825119e+01 -10.8807 -0.0007 -0.0006 -0.0004 4.0553 4.9658 23.3444 74.1617 117.2342 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 22.7145 74.1602 117.2207 135.9918 156.0044 164.2419 189.1237 190.4012 213.4830 284.5125 315.9566 374.3903 377.4923 401.5882 415.3331 450.5542 492.9406 527.9235 532.7132 548.0767 601.9832 633.8534 689.2135 706.1983 707.8674 717.2569 774.9227 775.8507 812.3582 877.8057 911.2417 960.0108 987.9372 1009.9704 1023.8348 1034.7080 1046.7342 1086.2519 1120.8830 1177.8989 1220.7339 1257.5736 1298.1906 1314.2993 1334.6286 1396.7073 1400.7997 1402.8579 1433.6795 1452.4441 1466.2984 1468.9180 1474.2455 1481.9307 1572.2412 1577.3715 1605.6102 1623.8324 1649.1792 2968.5403 2984.2746 3039.5295 3061.4273 3095.6312 3103.8649 3213.9530 3574.7391 3593.8221 3722.8334 1.0136 4.6535 1.0907 1.2641 3.8891 2.5386 5.3648 3.4454 2.8088 4.5915 3.1042 6.6571 7.4424 5.9728 3.5540 1.1644 1.2632 5.1492 4.2940 5.2895 4.3963 5.0622 8.3024 6.8269 5.1683 7.6609 4.3920 5.1525 1.6351 4.1588 5.0875 2.9395 1.7997 3.6248 2.2116 1.4940 1.4755 2.0613 2.8861 2.6125 3.5418 4.3887 3.8681 2.8650 4.8571 1.7579 2.1958 1.3474 6.6246 1.0435 1.2095 1.1700 1.0541 4.2775 4.9227 2.0476 5.2093 4.0857 3.3722 1.0390 1.0373 1.0978 1.0979 1.0960 1.0983 1.0979 1.0455 1.0806 1.1050 0.0003 0.0151 0.0088 0.0138 0.0558 0.0403 0.1131 0.0736 0.0754 0.2190 0.1826 0.5498 0.6249 0.5675 0.3612 0.1393 0.1808 0.8455 0.7180 0.9362 0.9387 1.1983 2.3236 2.0060 1.5258 2.3221 1.5539 1.8274 0.6358 1.8880 2.4890 1.5962 1.0349 2.1785 1.3659 0.9424 0.9525 1.4331 2.1364 2.1356 3.1097 4.0893 3.8409 2.9158 5.0974 2.0205 2.5386 1.5623 8.0226 1.2971 1.5321 1.4874 1.3498 5.5347 7.1696 3.0016 7.9125 6.3474 5.4039 5.3946 5.4431 5.9758 6.0626 6.1882 6.2339 6.6819 7.8713 8.2232 9.0231 0.0789 8.9499 1.3714 69.9535 0.9433 11.1788 4.6386 7.0975 0.4003 12.9229 0.4497 0.6636 6.3553 1.7014 0.2701 271.1783 83.6565 4.3218 14.1652 4.4206 0.0063 8.1777 3.8761 0.9829 1.1491 6.5683 7.7251 6.5448 26.1643 0.9546 21.1575 3.6232 0.8188 14.2108 29.8192 2.9093 7.1913 6.4753 63.9392 14.9296 8.4755 108.8125 34.6077 27.1331 66.7832 75.8886 35.5790 15.4157 53.8794 14.5211 6.7643 66.4389 16.5175 46.3056 145.1992 45.7067 19.5212 181.4315 543.7843 34.7687 39.0015 21.1747 13.7660 15.2374 14.3515 9.4107 164.5977 24.8615 45.4598 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.03 -0.03 0.01 0.56 0.53 -0.02 -0.27 -0.46 0.00 -0.34 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.07 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 0.03 0.00 0.00 -0.19 0.00 0.00 -0.04 0.00 0.00 0.29 0.00 0.00 -0.10 0.00 0.00 -0.11 0.00 0.00 -0.10 0.00 0.00 -0.15 0.00 0.00 -0.14 0.00 0.00 0.03 0.00 0.00 0.07 0.00 0.00 -0.05 0.00 0.00 0.08 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