Gaussian 09 GINC-KIMIK2069 CBGUSER 000228814 EM64L-G09RevD.01 6-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 200.1072999999999 0 1 AuxInfo=1/0/N:14,11,15,10,7,9,12,8,13,5,6,1,2,3,4/E:(14,15)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,9.3,13.1,14.1,15.1/rA:25OO1O1O1NNCCC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s3s4;;s5s7;s7;s9;s9;s6s10;s1s2s8;s11;s12s14;s7;s7;s8;s10;s11;s14;s5;s5;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12884.inp" -scrdir="/scratch/" chk=000228814.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000228814 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 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 1 1 2 3 4 5 5 5 6 7 7 7 7 8 8 9 9 10 10 11 11 12 14 14 15 13 25 13 6 6 8 22 23 12 8 9 16 17 13 18 10 11 12 19 14 20 15 15 21 24 1.3769 0.9958 1.2037 1.2215 1.2184 1.4905 1.02 1.0155 1.4836 1.5421 1.5024 1.1102 1.1167 1.5314 1.125 1.4025 1.4039 1.3998 1.1022 1.399 1.0907 1.4032 1.3952 1.0907 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 8 8 22 3 3 4 8 8 8 9 9 16 5 5 5 7 7 13 7 7 10 9 9 12 9 9 14 6 6 10 1 1 2 11 11 15 12 12 14 1 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 25 22 23 23 4 12 12 9 16 17 16 17 17 7 13 18 13 18 18 10 11 11 12 19 19 14 20 20 10 15 15 2 8 8 15 21 21 14 24 24 112.8995 110.5694 110.9242 107.8766 124.8259 117.2868 117.8873 111.659 110.0412 109.3716 110.7948 110.6724 104.0326 109.5619 106.0396 113.547 109.9588 109.9381 107.6801 120.0411 120.3306 119.6275 119.0805 120.6982 120.2198 120.5905 119.951 119.4582 119.4235 118.9649 121.6115 120.4623 108.6737 130.8423 120.2884 119.9397 119.7718 118.8014 119.9551 121.2434 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 25 25 22 22 22 23 23 23 3 3 4 4 9 9 9 16 16 16 17 17 17 8 8 16 16 17 17 5 5 7 7 18 18 7 7 11 11 7 7 10 10 9 9 19 19 9 9 20 20 6 6 10 10 11 11 21 21 1 1 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 13 13 8 8 8 8 8 8 12 12 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 13 13 13 13 13 13 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 15 2 8 7 13 18 7 13 18 10 15 10 15 5 13 18 5 13 18 5 13 18 10 11 10 11 10 11 1 2 1 2 1 2 12 19 12 19 14 20 14 20 6 15 6 15 15 21 15 21 14 24 14 24 12 24 12 24 2.9479 -178.572 -179.7403 -61.1148 56.9191 60.6228 179.2483 -62.7178 177.6394 -2.4491 -2.3718 177.5397 -163.832 80.0 -38.3883 -40.3637 -156.5317 85.08 73.3302 -42.8378 -161.2261 -85.9398 94.3923 151.0197 -28.6483 36.153 -143.515 68.6416 -113.0903 -172.9956 5.2726 -53.2242 125.044 -179.5319 0.9187 0.1384 -179.411 179.5839 -0.2151 -0.0854 -179.8845 179.8147 -0.0943 -0.6337 179.4573 -0.0158 -179.8968 179.7842 -0.0968 -179.9151 0.0714 -0.0057 179.9809 0.061 -179.9254 179.9422 -0.0442 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 132 150 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= 5573 LenP2D= 19007. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 6.79D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00098 0.00297 0.00484 0.00585 0.00604 0.01502 0.01549 0.01643 0.01997 0.02052 0.02063 0.02070 0.02087 0.02103 0.02114 0.02129 0.04066 0.04536 0.05006 0.05337 0.05583 0.06625 0.09447 0.10251 0.12939 0.15209 0.15885 0.15969 0.15999 0.16001 0.16033 0.16128 0.17795 0.18929 0.22011 0.22461 0.22888 0.23737 0.23814 0.25002 0.25097 0.25173 0.25526 0.26999 0.29381 0.29514 0.31044 0.31872 0.31902 0.32485 0.32778 0.33663 0.34237 0.34576 0.34732 0.34824 0.41599 0.41957 0.43823 0.44815 0.45301 0.45592 0.46365 0.48340 0.48426 0.50317 0.69130 0.95346 1.01887 RFO step: Lambda=-4.05690697D-08. 1 2 0.00043558 0.00000020 0.00000034 0.00000031 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 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 2.65110 1.88156 2.35523 2.44219 2.43762 2.78915 1.93500 1.93418 2.81082 2.93493 2.87644 2.09306 2.08395 2.89824 2.11356 2.67359 2.68526 2.66550 2.06539 2.67150 2.07355 2.66736 2.66309 2.06890 2.06513 1.91338 1.99265 1.99205 1.98085 2.16314 2.05739 2.06266 1.98205 1.86675 1.88830 1.90579 1.94156 1.87504 1.92171 1.86547 1.98414 1.93820 1.89392 1.85992 2.11413 2.09929 2.06977 2.08023 2.11142 2.09141 2.11805 2.08091 2.08416 2.07319 2.06873 2.14127 2.13382 1.91869 2.23061 2.09885 2.09493 2.08939 2.05820 2.08955 2.13544 0.02244 -3.10797 -3.04535 -0.93840 1.10868 0.91938 3.02634 -1.20977 3.10758 -0.03583 -0.03591 3.10388 -2.89332 1.32719 -0.71155 -0.78973 -2.85240 1.39204 1.22541 -0.83726 -2.87601 -1.72329 1.41518 2.47847 -0.66625 0.41197 -2.73275 1.07234 -2.05728 -3.11443 0.03913 -1.05496 2.09860 3.14070 0.01661 0.00218 -3.12191 -3.13552 0.01792 0.00303 -3.12671 3.13340 -0.00631 -0.02549 3.11799 -0.00438 -3.13852 3.12535 -0.00880 -3.13474 0.00254 0.00497 -3.14094 0.00041 -3.13675 3.13457 -0.00259 -0.00001 0.00000 -0.00002 0.00001 0.00003 0.00005 0.00002 0.00002 -0.00008 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00001 -0.00003 0.00001 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00003 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00002 0.00004 0.00032 0.00007 0.00006 -0.00008 -0.00007 0.00001 0.00000 0.00002 -0.00021 -0.00005 0.00001 -0.00004 -0.00002 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00010 -0.00035 -0.00038 -0.00032 0.00001 0.00001 -0.00001 0.00004 0.00004 -0.00004 -0.00002 0.00003 -0.00006 -0.00010 -0.00017 -0.00014 0.00008 0.00015 0.00019 0.00003 -0.00001 -0.00002 -0.00005 0.00009 -0.00004 0.00005 -0.00001 -0.00003 -0.00005 -0.00004 0.00009 -0.00006 0.00003 0.00002 0.00000 -0.00003 0.00003 -0.00006 0.00001 0.00005 0.00003 0.00003 -0.00030 -0.00036 -0.00032 0.00094 0.00088 0.00092 -0.00001 -0.00002 0.00001 0.00001 -0.00049 -0.00026 -0.00063 -0.00046 -0.00023 -0.00060 -0.00052 -0.00030 -0.00066 0.00029 0.00030 0.00022 0.00023 0.00029 0.00030 0.00024 0.00024 0.00006 0.00006 0.00039 0.00039 -0.00003 -0.00008 -0.00004 -0.00009 0.00003 0.00006 0.00004 0.00007 0.00003 0.00003 0.00007 0.00007 -0.00001 -0.00001 -0.00004 -0.00004 0.00000 0.00003 0.00000 0.00003 0.00000 -0.00004 -0.00001 -0.00004 0.00001 0.00000 0.00000 0.00001 0.00003 0.00004 0.00002 0.00003 -0.00017 0.00003 -0.00003 0.00002 -0.00002 0.00006 0.00000 -0.00003 0.00001 0.00006 -0.00002 0.00001 0.00001 0.00006 -0.00002 0.00000 0.00000 0.00009 -0.00017 -0.00015 -0.00014 -0.00014 0.00005 0.00009 -0.00005 0.00003 0.00000 0.00003 -0.00001 -0.00001 -0.00003 0.00004 -0.00007 0.00010 -0.00002 0.00000 -0.00001 -0.00001 0.00002 0.00009 -0.00004 -0.00004 -0.00005 0.00003 0.00001 0.00011 0.00006 -0.00017 -0.00004 0.00005 -0.00001 0.00000 -0.00001 0.00001 0.00010 -0.00008 -0.00002 0.00001 0.00004 -0.00012 0.00000 -0.00001 0.00042 0.00054 0.00052 -0.00003 -0.00001 -0.00013 -0.00010 -0.00014 -0.00022 -0.00026 -0.00010 -0.00019 -0.00023 -0.00010 -0.00018 -0.00022 -0.00047 -0.00038 -0.00050 -0.00042 -0.00050 -0.00042 0.00011 0.00014 0.00015 0.00018 0.00018 0.00021 0.00014 0.00022 0.00005 0.00014 -0.00008 -0.00011 0.00000 -0.00003 -0.00008 -0.00011 -0.00017 -0.00019 -0.00001 -0.00002 0.00003 0.00001 0.00008 -0.00003 0.00010 0.00000 -0.00005 0.00006 -0.00003 0.00008 0.00000 0.00001 -0.00002 0.00003 0.00007 0.00036 0.00009 0.00008 -0.00024 -0.00004 -0.00002 0.00001 0.00000 -0.00015 -0.00005 -0.00002 -0.00003 0.00005 -0.00001 -0.00002 0.00000 0.00005 -0.00002 -0.00001 -0.00001 -0.00001 -0.00052 -0.00053 -0.00046 -0.00014 0.00006 0.00008 -0.00001 0.00008 -0.00003 0.00001 0.00002 -0.00007 -0.00013 -0.00013 -0.00021 0.00017 0.00013 0.00019 0.00002 -0.00003 0.00001 0.00003 0.00005 -0.00008 0.00000 0.00002 -0.00002 0.00006 0.00002 -0.00008 -0.00010 0.00008 0.00001 0.00000 -0.00004 0.00004 0.00004 -0.00007 0.00003 0.00004 0.00006 -0.00042 -0.00036 -0.00033 0.00136 0.00141 0.00144 -0.00004 -0.00002 -0.00011 -0.00009 -0.00062 -0.00048 -0.00089 -0.00056 -0.00042 -0.00082 -0.00062 -0.00048 -0.00088 -0.00018 -0.00008 -0.00028 -0.00019 -0.00022 -0.00012 0.00035 0.00038 0.00021 0.00024 0.00057 0.00060 0.00011 0.00014 0.00001 0.00005 -0.00005 -0.00006 0.00004 0.00004 -0.00006 -0.00008 -0.00009 -0.00012 -0.00002 -0.00004 -0.00002 -0.00003 0.00008 0.00000 0.00010 0.00003 -0.00005 0.00003 -0.00003 0.00004 2.65110 1.88157 2.35521 2.44222 2.43770 2.78951 1.93509 1.93426 2.81057 2.93489 2.87642 2.09308 2.08395 2.89809 2.11351 2.67357 2.68523 2.66555 2.06538 2.67149 2.07355 2.66740 2.66306 2.06889 2.06512 1.91337 1.99213 1.99151 1.98039 2.16300 2.05745 2.06274 1.98204 1.86682 1.88827 1.90580 1.94158 1.87497 1.92158 1.86533 1.98393 1.93837 1.89405 1.86011 2.11415 2.09926 2.06977 2.08026 2.11147 2.09132 2.11805 2.08093 2.08414 2.07325 2.06874 2.14119 2.13373 1.91877 2.23063 2.09884 2.09489 2.08943 2.05824 2.08947 2.13547 0.02248 -3.10791 -3.04577 -0.93876 1.10835 0.92074 3.02775 -1.20833 3.10753 -0.03585 -0.03602 3.10378 -2.89394 1.32671 -0.71244 -0.79029 -2.85282 1.39122 1.22479 -0.83774 -2.87689 -1.72347 1.41510 2.47818 -0.66643 0.41175 -2.73287 1.07270 -2.05690 -3.11422 0.03936 -1.05439 2.09919 3.14081 0.01675 0.00219 -3.12186 -3.13557 0.01787 0.00307 -3.12667 3.13334 -0.00639 -0.02558 3.11787 -0.00440 -3.13856 3.12533 -0.00883 -3.13466 0.00254 0.00507 -3.14091 0.00036 -3.13673 3.13454 -0.00254 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000079 0.000013 0.001503 0.000436 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.584390e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 2 3 4 5 5 5 6 7 7 7 7 8 8 9 9 10 10 11 11 12 14 14 15 13 25 13 6 6 8 22 23 12 8 9 16 17 13 18 10 11 12 19 14 20 15 15 21 24 1.4029 0.9957 1.2463 1.2924 1.2899 1.476 1.024 1.0235 1.4874 1.5531 1.5221 1.1076 1.1028 1.5337 1.1184 1.4148 1.421 1.4105 1.093 1.4137 1.0973 1.4115 1.4092 1.0948 1.0928 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 13 8 8 22 3 3 4 8 8 8 9 9 16 5 5 5 7 7 13 7 7 10 9 9 12 9 9 14 6 6 10 1 1 2 11 11 15 12 12 14 1 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 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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 25 25 22 22 22 23 23 23 3 3 4 4 9 9 9 16 16 16 17 17 17 8 8 16 16 17 17 5 5 7 7 18 18 7 7 11 11 7 7 10 10 9 9 19 19 9 9 20 20 6 6 10 10 11 11 21 1 1 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 13 13 8 8 8 8 8 8 12 12 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 13 13 13 13 13 13 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 2 8 7 13 18 7 13 18 10 15 10 15 5 13 18 5 13 18 5 13 18 10 11 10 11 10 11 1 2 1 2 1 2 12 19 12 19 14 20 14 20 6 15 6 15 15 21 15 21 14 24 14 24 12 24 12 1.286 -178.0735 -174.4859 -53.7663 63.5226 52.6767 173.3964 -69.3147 178.051 -2.0527 -2.0574 177.8389 -165.775 76.0425 -40.7689 -45.2479 -163.4304 79.7582 70.2108 -47.9717 -164.7831 -98.7373 81.0838 142.0057 -38.1731 23.6039 -156.5749 61.4408 -117.8737 -178.4437 2.2418 -60.4447 120.2408 179.949 0.9518 0.1249 -178.8724 -179.6518 1.0269 0.1738 -179.1474 179.5305 -0.3613 -1.4605 178.6477 -0.2509 -179.8239 179.0691 -0.504 -179.6075 0.1454 0.2846 -179.9625 0.0234 -179.7226 179.5978 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 200.1072999999999 AuxInfo=1/0/N:14,11,15,10,7,9,12,8,13,5,6,1,2,3,4/E:(14,15)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,9.3,13.1,14.1,15.1/rA:25OO1O1O1NNCCC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s3s4;;s5s7;s7;s9;s9;s6s10;s1s2s8;s11;s12s14;s7;s7;s8;s10;s11;s14;s5;s5;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.241759 0.000000 7.265794 5.942728 0.000000 5.973453 4.275626 2.162518 0.000000 2.841909 3.370435 8.167024 7.023750 0.000000 6.233072 4.769603 1.221550 1.218366 7.082446 0.000000 3.714735 2.897517 6.070416 5.108052 2.477697 5.006436 0.000000 2.364619 2.491033 6.709883 5.669143 1.490517 5.651424 1.542114 0.000000 4.329039 3.364310 4.728606 4.145994 3.798253 3.773289 1.502361 2.519005 0.000000 4.494112 3.078254 3.573483 2.745198 4.693478 2.490132 2.516730 3.312865 1.402537 0.000000 5.293512 4.687380 4.938275 4.951864 4.548469 4.260487 2.521582 3.394074 1.403934 2.425901 0.000000 5.559698 4.279719 2.314035 2.318671 5.977852 1.483559 3.795667 4.546949 2.415569 1.399795 2.776941 0.000000 1.376934 1.203731 6.443781 5.064782 2.414166 5.327091 2.517050 1.531403 3.191317 3.350515 4.340016 4.570902 0.000000 6.225572 5.550432 4.120952 4.725686 5.872445 3.762859 3.810297 4.615044 2.434633 2.809298 1.399034 2.408762 5.341460 0.000000 6.351687 5.394502 2.727279 3.574625 6.494412 2.487241 4.319494 5.099801 2.817170 2.446974 2.423388 1.403246 5.448892 1.395200 0.000000 4.525153 3.930377 6.845791 6.046959 2.586970 5.848167 1.110186 2.187245 2.161916 3.392469 2.669578 4.542315 3.448678 4.045879 4.821552 0.000000 3.954181 2.602832 6.201664 4.928063 2.837132 5.055570 1.116723 2.183487 2.165343 2.696403 3.374150 4.058878 2.624565 4.543980 4.828707 1.755223 0.000000 2.555493 3.189991 6.584540 5.852970 2.197031 5.651215 2.197006 1.124967 2.627683 3.482551 3.118253 4.478095 2.158048 4.212808 4.798952 2.708408 3.100035 0.000000 4.152415 2.331697 3.914538 2.443554 4.643038 2.704832 2.740213 3.361273 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1.095095 5.897887 5.899648 5.797046 4.335976 4.320178 2.504802 8.174779 7.720088 0.000000 0.995792 2.378243 7.408659 5.977690 3.722365 6.388303 4.490370 3.269693 5.015701 4.938975 6.058737 5.933492 1.988622 6.892883 6.848569 5.373814 4.569678 3.500483 4.430708 6.450271 7.792351 3.361089 4.680772 7.716670 0.000000 0.9949307 0.3631720 0.2885541 -13.99782 -10.04932 -9.96741 -9.96542 -9.93662 -9.93136 -9.92962 -9.92913 -9.92575 -9.91889 -1.16907 -1.05131 -0.99860 -0.96432 -0.83804 -0.82055 -0.75314 -0.72599 -0.68419 -0.64443 -0.63389 -0.57159 -0.55038 -0.52411 -0.49881 -0.49740 -0.47982 -0.46083 -0.45627 -0.45123 -0.44405 -0.42925 -0.42163 -0.40552 -0.39558 -0.37684 -0.37474 -0.35808 -0.34801 -0.34096 -0.33242 -0.31698 -0.29420 -0.27321 -0.25831 -0.25630 -0.25506 -0.24577 -0.23826 -0.20578 -0.11916 -0.06034 -0.05883 -0.03940 0.02482 0.06363 0.07181 0.07941 0.09341 0.10620 0.11265 0.11894 0.12756 0.13473 0.14014 0.14781 0.17177 0.17468 0.17863 0.18661 0.19823 0.20767 0.22503 0.23476 0.23904 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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|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 -18.82021 -18.79358 -18.79270 -18.78300 -14.21740 -13.99782 -10.04932 -9.96741 -9.96542 -9.93662 -9.93136 -9.92962 -9.92913 -9.92575 -9.91889 -1.16907 -1.05131 -0.99860 -0.96432 -0.83804 -0.82055 -0.75314 -0.72599 -0.68419 -0.64443 -0.63389 -0.57159 -0.55038 -0.52411 -0.49881 -0.49740 -0.47982 -0.46083 -0.45627 -0.45123 -0.44405 -0.42925 -0.42163 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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 1.13230 0.85944 0.94889 0.87891 1.23596 1.08859 1.14403 0.46886 0.29915 0.37031 1.13245 0.85921 0.97411 0.83703 1.06071 1.19381 1.15860 0.32319 0.30374 0.35499 1.13260 0.85894 0.98157 0.90692 0.96136 1.34633 1.04268 0.19795 0.42197 0.33803 1.13260 0.85893 0.98295 0.90520 1.30206 1.00921 1.03826 0.39363 0.21998 0.33198 1.15941 0.83098 0.84252 0.81647 0.89561 1.02393 1.13548 0.17874 0.27312 0.42309 1.15950 0.83051 0.90115 0.56358 0.99581 1.00797 0.97884 0.12690 0.14824 0.25808 1.17422 0.81414 0.71890 0.71068 0.86663 0.93862 0.88661 0.08916 0.26150 0.14199 1.17438 0.81407 0.73531 0.58693 0.80971 0.85974 0.91909 -0.00143 0.13293 0.15106 1.17437 0.81394 0.75733 0.37643 0.90736 0.91525 0.77716 -0.15152 -0.26032 0.16402 1.17435 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0 0 0 0 0 0 0 0 0 0 0 0 0 200.1072999999999 AuxInfo=1/0/N:14,11,15,10,7,9,12,8,13,5,6,1,2,3,4/E:(14,15)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,9.3,13.1,14.1,15.1/rA:25OO1O1O1NNCCC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s3s4;;s5s7;s7;s9;s9;s6s10;s1s2s8;s11;s12s14;s7;s7;s8;s10;s11;s14;s5;s5;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.321204 0.000000 7.779531 6.082580 0.000000 6.594102 4.519254 2.279374 0.000000 2.812415 3.420170 8.393538 7.232376 0.000000 6.722527 4.892178 1.292352 1.289934 7.248952 0.000000 3.777045 2.893456 6.188776 5.166891 2.483251 5.052540 0.000000 2.405688 2.499777 6.982163 5.956362 1.475952 5.875022 1.553098 0.000000 4.450603 3.299860 4.819167 4.192103 3.839275 3.791997 1.522149 2.572769 0.000000 4.856101 3.156547 3.651597 2.777916 4.825716 2.494497 2.558382 3.504219 1.414804 0.000000 5.246901 4.526405 5.007387 5.009135 4.532731 4.270108 2.552912 3.341819 1.420977 2.438214 0.000000 5.904858 4.310417 2.383352 2.385079 6.103681 1.487420 3.843557 4.715281 2.436738 1.410522 2.782708 0.000000 1.402902 1.246334 6.752543 5.465984 2.417737 5.613927 2.544693 1.533681 3.223279 3.580543 4.233621 4.756401 0.000000 6.237627 5.399313 4.176166 4.800980 5.890633 3.775096 3.861264 4.613296 2.471492 2.833816 1.413698 2.416916 5.274590 0.000000 6.542125 5.325109 2.767948 3.650458 6.583333 2.492035 4.385139 5.199757 2.863146 2.476340 2.447876 1.411504 5.510683 1.409246 0.000000 4.542176 3.948621 6.902825 6.035594 2.580093 5.830076 1.107602 2.154600 2.156911 3.377871 2.712252 4.537277 3.459545 4.091886 4.855914 0.000000 3.997804 2.651368 6.295073 4.918055 2.796103 5.066707 1.102777 2.167404 2.179323 2.698345 3.440509 4.089763 2.670661 4.627597 4.904233 1.781772 0.000000 2.631847 3.166783 6.928533 6.243479 2.180712 5.953612 2.183158 1.118448 2.676573 3.721695 2.989304 4.696148 2.140382 4.161890 4.908310 2.612709 3.072548 0.000000 4.692572 2.622943 3.976234 2.437464 4.839746 2.694105 2.788415 3.639870 2.188129 1.092957 3.440075 2.172045 3.376068 3.926303 3.455637 3.725611 2.509146 4.113785 0.000000 5.389594 5.059674 6.079878 6.083598 4.278014 5.367259 2.747622 3.337617 2.178494 3.431610 1.097275 3.879895 4.520863 2.173983 3.436827 2.530978 3.767448 2.846838 4.350056 0.000000 7.006337 6.391173 4.838596 5.773284 6.581193 4.659658 4.730891 5.385030 3.459279 3.928576 2.178604 3.414478 6.154572 1.094812 2.171187 4.798131 5.578048 4.786209 5.021112 2.500522 0.000000 2.470978 3.734181 9.044139 7.876935 1.023958 7.918408 3.407735 2.112948 4.656834 5.578434 5.293788 6.816672 2.623802 6.599548 7.285820 3.575590 3.706115 2.562248 5.554651 5.012822 7.249750 0.000000 3.786570 4.307288 8.806040 7.766539 1.023524 7.692493 2.691569 2.112218 4.052931 5.210342 4.540535 6.450229 3.350328 5.941665 6.790083 2.343041 3.110727 2.595899 5.347854 4.081996 6.529874 1.712225 0.000000 7.473211 6.259894 2.420270 3.968673 7.656647 2.687641 5.477585 6.258921 3.955472 3.454682 3.452866 2.171668 6.499417 2.197368 1.092819 5.931582 5.971881 5.912595 4.338605 4.358356 2.536830 8.333340 7.864949 0.000000 0.995676 2.405509 7.884473 6.588328 3.697820 6.845864 4.510704 3.281720 5.077206 5.240897 5.958437 6.223309 1.974325 6.842161 6.973918 5.367522 4.577330 3.550754 4.930040 6.217924 7.652770 3.325919 4.701121 7.846786 0.000000 1.0292097 0.3321516 0.2768741 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= 168 168 168 168 168 MxSgAt= 25 MxSgA2= 25. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F 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= 5536 LenP2D= 18834. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 7.55D-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= 167 167 167 167 167 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -757.918920798316 -757.959044608459 -0.040123810143 -755.790324402687 2.168720205772 -758.053249470889 -2.262925068202 -758.236636701945 -0.183387231055 -757.893724459936 0.342912242009 -758.284840921688 -0.391116461752 -758.328769051948 -0.043928130260 -758.332275451868 -0.003506399920 -758.333292467857 -0.001017015989 -758.333325313264 -0.000032845408 -758.333333911883 -0.000008598619 -758.333288480954 0.000045430930 -758.333286286995 0.000002193959 -758.333288771636 -0.000002484641 -758.333288885518 -0.000000113882 -758.333288898111 -0.000000012593 -758.333288903174 -0.000000005062 -758.333288903741 -0.000000000568 -758.333288903815 -0.000000000074 -758.333288903848 -0.000000000033 -758.333288904 21 7.558492771430e+02 -3.721415877687e+03 1.233820679192e+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= 402653184 MDV= 296905465 LenX= 296905465 LenY= 296876124 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. -1.76692181e+00 1.85799116e+00 -7.94749387e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.018218284 -0.000594655 -0.023109444 0.036717710 -0.038648912 0.044965336 0.088336437 0.017813679 -0.031799146 -0.034759565 -0.084735963 0.032973392 0.005075145 -0.003505781 -0.005690788 -0.043535928 0.055612090 -0.001182305 -0.006394963 -0.002614617 0.013838134 -0.004498355 0.001733488 0.006833906 -0.004829199 0.000124717 0.006118166 0.001566147 -0.014528110 0.003329316 -0.002484472 0.005601050 -0.001415546 -0.005449819 0.008220190 -0.000823667 -0.023226659 0.034574007 -0.033587276 0.002812628 0.009320142 -0.003438189 0.014821597 -0.002311111 -0.003725640 0.000219739 0.000375986 -0.005892684 -0.000727553 0.001671678 -0.007996802 -0.000760043 -0.003150403 0.005059271 0.002369136 0.005225909 -0.000819239 -0.003081905 0.002535454 0.000847597 0.001339583 0.002499529 -0.000773213 -0.005824114 -0.007562577 -0.004736945 -0.000627577 0.011842573 0.006936948 -0.000883882 -0.001208023 0.000606057 0.002044194 0.001709660 0.003482760 0.088336437 0.021247532 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -758.353000434084 -758.353116963556 -0.000116529472 -758.353114991429 0.000001972128 -758.353117740147 -0.000002748719 -758.353151903084 -0.000034162936 -758.353138886774 0.000013016310 -758.353151548761 -0.000012661987 -758.353152467095 -0.000000918334 -758.353152477426 -0.000000010332 -758.353152479129 -0.000000001702 -758.353152479214 -0.000000000085 -758.353152479237 -0.000000000024 -758.353152479237 0.000000000001 -758.353152479 13 7.549537177662e+02 -3.688431494805e+03 1.218001984731e+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= 402653184 MDV= 296905465 LenX= 296905465 LenY= 296876124 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. (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 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 -18.827710 -18.796658 -18.796192 -18.785631 -14.206928 -13.996666 -10.052872 -9.973851 -9.970491 -9.943428 -9.936681 -9.935843 -9.934991 -9.931780 -9.923303 -1.105613 -1.034101 -0.955088 -0.950094 -0.833638 -0.816340 -0.749073 -0.722668 -0.683121 -0.643291 -0.634090 -0.571284 -0.551799 -0.525776 -0.495232 -0.478639 -0.464404 -0.457269 -0.455249 -0.453342 -0.446468 -0.426798 -0.417144 -0.407338 -0.391744 -0.380666 -0.373705 -0.359123 -0.349425 -0.339538 -0.335818 -0.322620 -0.293909 -0.265608 -0.257910 -0.255950 -0.252631 -0.245360 -0.234055 -0.199566 -0.134579 -0.071671 -0.062332 -0.048216 0.021571 0.055501 0.063186 0.073099 0.086556 0.103560 0.106085 0.112314 0.121854 0.123924 0.135174 0.143591 0.155859 0.168884 0.174342 0.178208 0.185317 0.198172 0.207879 0.214092 0.228732 0.236819 0.252841 0.260433 0.272539 0.294177 0.307435 0.313678 0.315333 0.336372 0.339898 0.342986 0.347954 0.359563 0.363453 0.376216 0.379213 0.386662 0.398191 0.406348 0.416444 0.450382 0.456104 0.470826 0.473334 0.491030 0.492094 0.498809 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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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 1.13236 0.85938 0.95280 0.89226 1.20655 1.10179 1.13790 0.44773 0.31839 0.37911 1.13254 0.85914 0.97796 0.85789 1.06194 1.16994 1.14266 0.32083 0.31200 0.38632 1.13276 0.85883 0.99085 0.93055 0.92533 1.31290 1.04796 0.21913 0.43469 0.35781 1.13277 0.85882 0.99219 0.92954 1.30782 0.96801 1.00911 0.42091 0.24563 0.33427 1.15927 0.83122 0.82672 0.79196 0.89621 1.07351 1.11570 0.17374 0.35487 0.39678 1.15967 0.83046 0.89523 0.65059 0.97219 0.97828 0.95497 0.12652 0.15323 0.26026 1.17424 0.81414 0.72147 0.70566 0.85626 0.94424 0.88318 0.08708 0.25583 0.14512 1.17437 0.81409 0.73539 0.57611 0.81309 0.86812 0.90787 -0.00411 0.13681 0.11842 1.17441 0.81398 0.75636 0.40129 0.89990 0.89653 0.78069 -0.14419 -0.22795 0.13636 1.17438 0.81392 0.75565 0.58745 0.89554 0.94814 0.77296 0.11623 0.22319 0.21399 1.17442 0.81401 0.75481 0.57147 0.91901 0.90991 0.77323 0.14241 0.13634 0.20932 1.17440 0.81393 0.76778 0.36893 0.86883 0.84201 0.85970 -0.10867 -0.10881 0.15587 1.17472 0.81391 0.81592 0.22443 0.75004 0.91159 0.74841 0.12435 0.11226 0.10546 1.17440 0.81413 0.75553 0.52738 0.90363 0.92002 0.78527 -0.03700 0.12900 0.22069 1.17438 0.81405 0.75514 0.57725 0.95603 0.88444 0.77369 0.15519 0.08537 0.19836 0.51177 0.28189 0.50844 0.22965 0.51169 0.24471 0.50323 0.17826 0.51524 0.24620 0.51434 0.24853 0.49541 0.19931 0.50048 0.22009 0.50666 0.20484 0.47045 0.14491 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O O O N N C C C C C C C C C H H H H H H H H H H -0.428287 -0.221214 -0.210809 -0.199055 -0.619981 0.018598 -0.587215 -0.140167 0.512624 -0.501433 -0.404927 0.366020 0.218901 -0.193054 -0.373886 0.206332 0.261905 0.243602 0.318504 0.238560 0.237129 0.305283 0.279429 0.288500 0.384639 0.00000 -2.09544129e+00 1.94402100e+00 -7.51284786e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.3261 4.9412 -1.9096 7.5119 -92.7999 -81.8736 -86.1307 7.4918 1.7058 5.1642 -5.8652 5.0611 0.8040 7.4918 1.7058 5.1642 -107.5926 8.0478 -5.4126 -31.8929 38.1135 -24.3489 -0.8161 -16.4111 -26.0328 -18.2044 -3563.8811 -992.3717 -338.0453 59.5013 -65.6257 46.5855 20.9492 -114.6938 11.3191 -675.7845 -629.9557 -205.0339 59.4533 -33.6418 17.5886 0 -758.3531525 3.72E-9 3.002E-5 -4.3606232,3.7628344,0.5977888,5.5699345,1.268191,3.8394246 C01 [X(C9H10N2O4)] -2.0954413 1.944021 -0.7512848 @ 0.000013888 -0.000008400 0.000002748 -0.000017285 0.000008993 -0.000017957 0.000011945 -0.000016157 0.000007166 0.000011739 -0.000036087 0.000012543 -0.000038677 -0.000030754 0.000059956 -0.000079386 0.000104719 -0.000029058 -0.000000105 0.000012517 -0.000001637 0.000085600 -0.000029746 -0.000040480 0.000002925 -0.000017765 -0.000002259 -0.000038648 0.000032521 0.000002674 -0.000006317 -0.000001074 0.000006412 0.000099378 -0.000106760 0.000020969 -0.000011154 0.000020592 0.000005735 0.000018087 -0.000007093 0.000005325 -0.000033600 0.000037873 -0.000009450 0.000000866 0.000000244 0.000007980 -0.000003980 0.000000475 0.000000854 -0.000012823 0.000008995 0.000007684 0.000001774 -0.000003307 -0.000007743 0.000001739 0.000001753 0.000001924 -0.000002423 0.000000393 0.000005179 -0.000003643 0.000007923 -0.000024975 0.000000427 0.000024160 -0.000012222 0.000002205 -0.000005353 0.000006568 -0.000002532 0.000001339 -0.000007939 200.1072999999999 AuxInfo=1/0/N:14,11,15,10,7,9,12,8,13,5,6,1,2,3,4/E:(14,15)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,9.3,13.1,14.1,15.1/rA:25OO1O1O1NNCCC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s3s4;;s5s7;s7;s9;s9;s6s10;s1s2s8;s11;s12s14;s7;s7;s8;s10;s11;s14;s5;s5;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000228814 EM64L-G09RevD.01 6-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C9H10N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 200.1072999999999 0 1 AuxInfo=1/0/N:14,11,15,10,7,9,12,8,13,5,6,1,2,3,4/E:(14,15)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,9.3,13.1,14.1,15.1/rA:25OO1O1O1NNCCC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s3s4;;s5s7;s7;s9;s9;s6s10;s1s2s8;s11;s12s14;s7;s7;s8;s10;s11;s14;s5;s5;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13603.inp" -scrdir="/scratch/" chk=000228814-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 000228814 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 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| 0.000129 0.000042 0.090376 0.034221 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.806634e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 957.1226529832 170 400 170 55 55 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 0 200.1072999999999 AuxInfo=1/0/N:14,11,15,10,7,9,12,8,13,5,6,1,2,3,4/E:(14,15)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,9.3,13.1,14.1,15.1/rA:25OO1O1O1NNCCC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s3s4;;s5s7;s7;s9;s9;s6s10;s1s2s8;s11;s12s14;s7;s7;s8;s10;s11;s14;s5;s5;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.321203 0.000000 7.779530 6.082580 0.000000 6.594102 4.519254 2.279374 0.000000 2.812415 3.420170 8.393539 7.232376 0.000000 6.722526 4.892177 1.292352 1.289934 7.248952 0.000000 3.777045 2.893456 6.188776 5.166891 2.483251 5.052540 0.000000 2.405688 2.499777 6.982163 5.956362 1.475952 5.875023 1.553098 0.000000 4.450603 3.299861 4.819167 4.192103 3.839276 3.791997 1.522149 2.572769 0.000000 4.856101 3.156547 3.651597 2.777915 4.825717 2.494497 2.558383 3.504220 1.414804 0.000000 5.246901 4.526405 5.007387 5.009135 4.532732 4.270108 2.552913 3.341819 1.420977 2.438214 0.000000 5.904858 4.310416 2.383352 2.385079 6.103681 1.487420 3.843557 4.715281 2.436738 1.410522 2.782707 0.000000 1.402902 1.246334 6.752543 5.465984 2.417738 5.613927 2.544693 1.533681 3.223279 3.580543 4.233621 4.756401 0.000000 6.237626 5.399313 4.176166 4.800980 5.890633 3.775096 3.861264 4.613296 2.471493 2.833816 1.413697 2.416916 5.274590 0.000000 6.542125 5.325109 2.767948 3.650457 6.583334 2.492035 4.385139 5.199758 2.863146 2.476339 2.447876 1.411504 5.510683 1.409246 0.000000 4.542175 3.948621 6.902825 6.035594 2.580094 5.830076 1.107602 2.154599 2.156911 3.377871 2.712252 4.537277 3.459545 4.091887 4.855914 0.000000 3.997804 2.651368 6.295073 4.918054 2.796104 5.066707 1.102778 2.167404 2.179323 2.698346 3.440510 4.089763 2.670661 4.627597 4.904234 1.781772 0.000000 2.631847 3.166783 6.928534 6.243479 2.180711 5.953612 2.183158 1.118449 2.676573 3.721696 2.989304 4.696149 2.140382 4.161890 4.908310 2.612708 3.072549 0.000000 4.692571 2.622942 3.976234 2.437464 4.839746 2.694105 2.788415 3.639870 2.188129 1.092957 3.440074 2.172045 3.376068 3.926303 3.455637 3.725610 2.509146 4.113784 0.000000 5.389594 5.059674 6.079878 6.083598 4.278014 5.367259 2.747622 3.337617 2.178494 3.431610 1.097275 3.879895 4.520863 2.173983 3.436827 2.530978 3.767449 2.846838 4.350056 0.000000 7.006337 6.391173 4.838596 5.773284 6.581194 4.659658 4.730891 5.385030 3.459279 3.928576 2.178603 3.414478 6.154572 1.094812 2.171187 4.798131 5.578048 4.786209 5.021112 2.500522 0.000000 2.470978 3.734181 9.044138 7.876935 1.023957 7.918408 3.407735 2.112948 4.656834 5.578435 5.293788 6.816672 2.623801 6.599548 7.285820 3.575590 3.706115 2.562248 5.554650 5.012822 7.249751 0.000000 3.786570 4.307289 8.806040 7.766539 1.023524 7.692493 2.691569 2.112218 4.052932 5.210343 4.540536 6.450230 3.350328 5.941666 6.790083 2.343041 3.110727 2.595899 5.347853 4.081997 6.529875 1.712225 0.000000 7.473210 6.259893 2.420270 3.968673 7.656647 2.687641 5.477584 6.258921 3.955472 3.454681 3.452866 2.171668 6.499417 2.197367 1.092819 5.931581 5.971881 5.912595 4.338605 4.358355 2.536830 8.333339 7.864949 0.000000 0.995676 2.405509 7.884473 6.588328 3.697820 6.845864 4.510704 3.281721 5.077207 5.240898 5.958437 6.223310 1.974325 6.842161 6.973919 5.367522 4.577331 3.550753 4.930040 6.217924 7.652770 3.325919 4.701121 7.846785 0.000000 C9H10N2O4 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 0 200.1072999999999 AuxInfo=1/0/N:14,11,15,10,7,9,12,8,13,5,6,1,2,3,4/E:(14,15)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,9.3,13.1,14.1,15.1/rA:25OO1O1O1NNCCC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s3s4;;s5s7;s7;s9;s9;s6s10;s1s2s8;s11;s12s14;s7;s7;s8;s10;s11;s14;s5;s5;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.0292098 0.3321516 0.2768741 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= 5536 LenP2D= 18834. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 7.55D-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= 167 167 167 167 167 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -757.917316581915 -757.972330661756 -0.055014079841 -755.797034560018 2.175296101738 -758.038499937985 -2.241465377967 -758.161149750779 -0.122649812794 -758.089608617117 0.071541133662 -758.309610528879 -0.220001911763 -758.350937528843 -0.041326999964 -758.352124420204 -0.001186891361 -758.353031770919 -0.000907350715 -758.353060362504 -0.000028591585 -758.353073821989 -0.000013459485 -758.353137109982 -0.000063287993 -758.353117586692 0.000019523290 -758.353139162894 -0.000021576203 -758.353142824162 -0.000003661268 -758.353143137290 -0.000000313128 -758.353143186374 -0.000000049084 -758.353143194416 -0.000000008042 -758.353143196476 -0.000000002060 -758.353143196516 -0.000000000040 -758.353143196564 -0.000000000048 -758.353143196559 0.000000000006 -758.353143197 23 7.549537285000e+02 -3.688431566348e+03 1.218002041668e+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= 402653184 MDV= 296905185 LenX= 296905185 LenY= 296875844 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= 402652760 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=108147933. 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= 8.11D-15 1.28D-09 XBig12= 3.63D+02 9.03D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 8.11D-15 1.28D-09 XBig12= 3.93D+02 6.15D+00. 75 vectors produced by pass 2 Test12= 8.11D-15 1.28D-09 XBig12= 8.00D-01 6.60D-02. 75 vectors produced by pass 3 Test12= 8.11D-15 1.28D-09 XBig12= 7.26D-04 3.55D-03. 62 vectors produced by pass 4 Test12= 8.11D-15 1.28D-09 XBig12= 1.12D-07 3.78D-05. 9 vectors produced by pass 5 Test12= 8.11D-15 1.28D-09 XBig12= 9.69D-12 3.18D-07. 2 vectors produced by pass 6 Test12= 8.11D-15 1.28D-09 XBig12= 2.16D-15 5.67D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 373 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 125.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 162.639 12.476 131.007 -13.137 12.371 81.566 313.051 23.028 283.063 -47.684 64.323 163.033 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1111.100S Sat Jan 6 09:32:39 2018 -18.82771 -18.79666 -18.79619 -18.78562 -14.20693 -13.99666 -10.05287 -9.97385 -9.97049 -9.94343 -9.93668 -9.93585 -9.93499 -9.93178 -9.92330 -1.10561 -1.03410 -0.95508 -0.95010 -0.83364 -0.81634 -0.74907 -0.72267 -0.68312 -0.64329 -0.63409 -0.57128 -0.55180 -0.52578 -0.49523 -0.47864 -0.46440 -0.45727 -0.45525 -0.45334 -0.44647 -0.42680 -0.41714 -0.40734 -0.39174 -0.38067 -0.37370 -0.35912 -0.34942 -0.33954 -0.33582 -0.32262 -0.29391 -0.26561 -0.25791 -0.25595 -0.25263 -0.24536 -0.23406 -0.19957 -0.13458 -0.07167 -0.06233 -0.04821 0.02157 0.05550 0.06319 0.07310 0.08655 0.10356 0.10608 0.11232 0.12186 0.12392 0.13517 0.14359 0.15586 0.16889 0.17433 0.17821 0.18532 0.19817 0.20788 0.21410 0.22873 0.23682 0.25280 0.26045 0.27253 0.29417 0.30743 0.31368 0.31534 0.33635 0.33990 0.34298 0.34793 0.35955 0.36345 0.37619 0.37922 0.38665 0.39820 0.40634 0.41644 0.45038 0.45609 0.47082 0.47334 0.49103 0.49208 0.49880 0.52526 0.53200 0.54646 0.55413 0.57355 0.59391 0.59936 0.61605 0.63448 0.65144 0.66062 0.66221 0.67751 0.68783 0.72034 0.73371 0.73963 0.75272 0.76509 0.81163 0.82217 0.83474 0.87218 0.89953 0.90356 0.91326 0.93053 0.94663 0.96250 0.96718 0.99106 1.01978 1.06252 1.07107 1.11814 1.13365 1.15005 1.21775 1.24900 1.30909 1.31944 1.37634 1.41767 1.46874 1.54810 1.57716 1.69719 1.74742 22.27788 22.37863 22.52739 22.53276 22.58540 22.63049 22.65083 22.67861 22.75717 31.34746 31.45834 41.43849 41.45218 41.51882 41.55745 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O O O N N C C C C C C C C C H H H H H H H H H H -0.428293 -0.221218 -0.210799 -0.199058 -0.619984 0.018579 -0.587102 -0.140277 0.512496 -0.501474 -0.404825 0.366116 0.218956 -0.193106 -0.373936 0.206328 0.261875 0.243633 0.318537 0.238528 0.237145 0.305275 0.279431 0.288534 0.384638 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 O O O N N C C C C C C C C C -0.043654 -0.221218 -0.210799 -0.199058 -0.035279 0.018579 -0.118900 0.103356 0.512496 -0.182936 -0.166297 0.366116 0.218956 0.044039 -0.085402 0.00000 2.11595919e+00 1.96572643e+00 6.26791940e-01 1.62639263e+02 1.24759496e+01 1.31006737e+02 -1.31372261e+01 1.23712529e+01 8.15655225e+01 -9.5488 -2.2924 -0.0007 -0.0005 0.0001 3.2493 16.2208 32.1258 50.7587 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 15.4269 32.0561 50.7555 60.6490 89.7005 165.2952 170.1172 215.4940 247.8371 265.0985 274.9230 330.8770 353.4236 387.4619 422.0884 447.0666 508.0976 530.6871 550.6485 567.0152 595.8970 634.9591 659.0363 690.1426 701.6493 710.7617 760.5627 784.4927 816.6083 889.3237 925.6045 944.8640 955.4327 989.8762 995.7121 999.0546 1046.9919 1083.0199 1091.8195 1106.2818 1162.3975 1175.5703 1206.1211 1210.3522 1227.8764 1259.6212 1282.6719 1298.1385 1330.6662 1371.8932 1381.9102 1399.4158 1435.5378 1459.1644 1479.0556 1589.4492 1616.2390 1628.8855 1675.8005 2868.3969 2997.2369 3080.8643 3122.8187 3156.0727 3184.2761 3187.8535 3471.9272 3514.6541 3605.5797 6.4479 6.8121 11.2268 8.6657 4.5982 6.9954 5.5764 4.1519 1.2148 4.5334 3.8877 3.3328 2.6136 7.3400 3.2450 4.7380 5.1077 4.2799 3.8569 1.3070 4.4959 1.4082 6.9005 2.4975 4.3451 4.5536 7.0088 3.1172 1.5643 3.5512 1.6875 1.6664 1.5421 5.9816 1.7773 1.9893 2.3721 1.6031 2.0946 2.5880 1.1511 1.1256 1.8846 2.5255 3.5966 1.6350 1.3072 1.3118 1.4536 10.9069 2.1932 4.7230 2.6612 1.1162 2.7634 6.5358 6.9874 1.0970 9.2652 1.0801 1.0648 1.0978 1.0894 1.0931 1.0925 1.0961 1.0446 1.0641 1.0991 0.0009 0.0041 0.0170 0.0188 0.0218 0.1126 0.0951 0.1136 0.0440 0.1877 0.1731 0.2150 0.1923 0.6492 0.3406 0.5579 0.7769 0.7102 0.6890 0.2476 0.9406 0.3345 1.7658 0.7009 1.2604 1.3553 2.3887 1.1303 0.6146 1.6548 0.8518 0.8765 0.8294 3.4533 1.0382 1.1699 1.5320 1.1079 1.4711 1.8661 0.9164 0.9165 1.6153 2.1798 3.1948 1.5285 1.2671 1.3025 1.5165 12.0947 2.4677 5.4495 3.2312 1.4002 3.5617 9.7285 10.7541 1.7149 15.3303 5.2361 5.6359 6.1393 6.2592 6.4152 6.5270 6.5627 7.4190 7.7444 8.4183 0.6057 1.2046 0.1245 0.8045 1.5449 4.2803 2.0947 1.0094 46.3313 2.9391 0.4924 19.8526 1.7221 1.5674 0.1061 13.4273 14.7393 33.3014 18.1904 78.3516 26.8388 261.3777 12.7448 31.3402 14.7326 32.1227 15.2847 3.4490 26.6793 3.4578 4.3289 2.1587 15.2688 0.3830 16.1838 32.2725 307.5768 25.9193 15.6150 26.7981 3.9504 7.0031 33.1890 100.3447 122.8729 18.5944 6.1655 0.3563 19.4821 112.8198 16.6205 0.9756 14.7886 17.4773 37.8377 3.3723 4.1916 48.1628 187.3846 70.5149 26.4238 5.7665 11.1154 13.3997 3.8069 5.9796 4.9238 28.3529 5.7537 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.11 0.18 0.06 -0.02 0.05 0.28 -0.05 0.02 -0.04 -0.14 0.08 -0.22 0.00 -0.06 -0.20 -0.07 0.03 -0.09 -0.03 -0.08 -0.06 0.04 0.03 -0.09 0.00 -0.07 0.00 -0.04 -0.03 -0.07 0.07 -0.11 0.11 -0.02 -0.02 -0.02 0.04 0.08 0.10 0.09 -0.11 0.17 0.04 -0.06 0.10 -0.07 -0.11 -0.15 -0.05 -0.14 0.00 0.11 0.15 -0.15 -0.10 0.00 -0.15 0.10 -0.15 0.16 0.14 -0.14 0.26 0.04 0.00 -0.22 -0.01 -0.10 -0.31 0.06 -0.06 0.14 0.11 0.21 0.18 0.38 -0.11 -0.27 -0.03 -0.01 0.19 -0.11 0.09 -0.10 -0.06 -0.01 0.07 -0.01 0.17 0.12 -0.08 0.03 -0.01 -0.02 -0.07 0.06 0.00 -0.02 0.06 -0.02 -0.05 0.03 -0.04 -0.03 0.04 -0.03 -0.02 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