Gaussian 09 GINC-KIMIK2026 CBGUSER 000019407 EM64L-G09RevD.01 24-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 176.08589999999992 0 1 AuxInfo=1/0/N:12,13,8,9,7,10,11,5,6,3,4,1,2/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)/CRV:6.3,7.3,10.1,11.1/rA:27OOO1O1NNCCCC3C3CCHHHHHHHHHHHHHH/rB:;;;;;s5s6;s1;s2;s1s3s5;s2s4s6;s8;s9;s7;s7;s5;s6;s8;s8;s9;s9;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23476.inp" -scrdir="/scratch/" chk=000019407.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000019407 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 16 16 16 16 14 14 12 12 12 12 12 12 12 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 12 12 12 13 13 13 8 10 9 11 10 11 7 10 16 7 11 17 14 15 12 18 19 13 20 21 22 23 24 25 26 27 1.4319 1.3661 1.432 1.3661 1.2267 1.2267 1.4482 1.3794 1.0153 1.4484 1.3793 1.0153 1.0935 1.0946 1.5164 1.0957 1.0956 1.5164 1.0956 1.0957 1.0936 1.095 1.095 1.0936 1.095 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 9 7 7 10 7 7 11 5 5 5 6 6 14 1 1 1 12 12 18 2 2 2 13 13 20 1 1 3 2 2 4 8 8 8 22 22 23 9 9 9 25 25 26 1 2 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 10 11 10 16 16 11 17 17 6 14 15 14 15 15 12 18 19 18 19 19 13 20 21 20 21 21 3 5 5 4 6 6 22 23 24 23 24 24 25 26 27 26 27 27 115.8246 115.8185 123.5749 118.1981 118.2167 123.5731 118.1998 118.2165 112.2142 107.8759 109.6482 107.8706 109.6369 109.536 108.6297 109.5244 109.535 109.7971 109.7967 109.5412 108.6221 109.5315 109.5263 109.7998 109.8007 109.5436 124.6213 109.7117 125.6669 124.6312 109.716 125.6527 110.918 110.5862 110.5936 108.8664 108.8631 106.9031 110.9144 110.591 110.5927 108.8649 108.8683 106.8992 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 8 8 11 11 11 9 9 10 10 10 16 16 16 7 7 16 16 11 11 11 17 17 17 7 7 17 17 1 1 1 18 18 18 19 19 19 2 2 2 20 20 20 21 21 21 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 8 8 8 10 10 9 9 9 11 11 7 7 7 7 7 7 10 10 10 10 7 7 7 7 7 7 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 12 18 19 3 5 13 20 21 4 6 6 14 15 6 14 15 1 3 1 3 5 14 15 5 14 15 2 4 2 4 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 179.996 -60.0857 60.0719 0.0114 179.898 179.9991 -60.0797 60.0799 0.0008 -179.8865 91.5944 -149.7202 -30.4955 -87.2165 31.4688 150.6936 -179.997 -0.1119 -1.1863 178.6988 -91.5833 149.7282 30.513 87.214 -31.4745 -150.6897 179.9914 0.1054 1.1942 -178.6917 179.996 -59.1164 59.1076 60.2477 -178.8648 -60.6407 -60.2429 60.6447 178.8687 -179.996 -59.1096 59.1121 60.25 -178.8636 -60.6419 -60.2479 60.6386 178.8602 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 128 162 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 27 27 27 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= 5671 NPrTT= 28756 LenC2= 5031 LenP2D= 16460. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 4.34D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00312 0.00549 0.00549 0.01053 0.01253 0.01269 0.01364 0.01406 0.01858 0.01965 0.02055 0.02139 0.02469 0.05327 0.05467 0.05478 0.05590 0.05651 0.05657 0.05796 0.05796 0.06121 0.06836 0.07186 0.10329 0.11000 0.11287 0.13472 0.13548 0.13571 0.15702 0.15959 0.15991 0.16000 0.16000 0.16000 0.16001 0.16137 0.20896 0.21921 0.22002 0.22094 0.23133 0.23909 0.24998 0.25000 0.25000 0.25466 0.26693 0.30513 0.30717 0.33886 0.34164 0.34165 0.34174 0.34231 0.34237 0.34239 0.34241 0.34388 0.34401 0.34571 0.34880 0.36043 0.38472 0.40710 0.41634 0.45097 0.45220 0.47941 0.49223 0.51624 0.51727 0.84414 0.92470 RFO step: Lambda=-4.35640134D-07. 1 2 3 0.00251627 0.00000375 0.00000000 0.00000161 0.00000059 0.00000059 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 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 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 2.81791 2.66273 2.81790 2.66273 2.36962 2.36962 2.76815 2.61824 1.92883 2.76815 2.61824 1.92883 2.08914 2.08409 2.88270 2.08789 2.08858 2.88270 2.08858 2.08789 2.08869 2.08551 2.08547 2.08869 2.08547 2.08551 2.00566 2.00567 2.13780 2.10335 2.04126 2.13780 2.10335 2.04126 1.99807 1.90056 1.87635 1.90056 1.87633 1.91058 1.86134 1.89356 1.89471 1.96307 1.96183 1.88720 1.86134 1.89470 1.89358 1.96183 1.96307 1.88720 2.17709 1.89678 2.20918 2.17710 1.89678 2.20919 1.91556 1.93679 1.93610 1.89084 1.89076 1.89256 1.91556 1.93610 1.93679 1.89076 1.89084 1.89256 -3.13161 -1.01309 1.03389 0.01313 -3.11160 3.13158 -1.03393 1.01305 -0.01389 3.11252 1.87504 -2.27649 -0.20807 -1.22303 0.90863 2.97705 -3.08044 0.07840 0.01909 -3.10525 -1.87520 2.27632 0.20792 1.22280 -0.90886 -2.97726 3.07949 -0.07764 -0.01998 3.10608 -3.14082 -1.05148 1.05355 1.06864 -3.12520 -1.02017 -1.06640 1.02294 3.12797 3.14081 -1.05357 1.05146 1.06641 -3.12797 -1.02294 -1.06864 1.02017 3.12520 -0.00013 -0.00003 -0.00013 -0.00003 0.00026 0.00026 -0.00004 -0.00005 0.00002 -0.00003 -0.00006 0.00002 -0.00002 0.00003 0.00000 0.00003 0.00002 0.00000 0.00002 0.00003 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00004 -0.00004 -0.00001 0.00005 -0.00004 -0.00001 0.00005 -0.00004 0.00000 -0.00002 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00002 0.00002 -0.00003 -0.00001 0.00001 0.00000 0.00001 0.00002 -0.00003 -0.00002 -0.00001 0.00003 -0.00002 -0.00001 0.00003 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00002 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00002 0.00001 0.00002 -0.00001 0.00001 -0.00005 -0.00001 0.00001 -0.00002 0.00004 -0.00001 0.00003 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00003 -0.00003 0.00006 -0.00001 -0.00003 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00003 -0.00002 0.00001 -0.00005 0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00002 -0.00029 -0.00028 -0.00029 -0.00028 0.00021 0.00021 -0.00011 0.00012 0.00003 -0.00011 0.00012 0.00003 0.00003 0.00014 0.00000 0.00012 0.00009 0.00000 0.00009 0.00012 0.00011 0.00002 0.00002 0.00011 0.00002 0.00002 -0.00001 -0.00001 -0.00005 0.00015 -0.00010 -0.00005 0.00015 -0.00010 -0.00024 -0.00020 0.00025 -0.00020 0.00025 0.00017 0.00010 0.00009 0.00009 -0.00005 -0.00001 -0.00020 0.00010 0.00008 0.00009 -0.00001 -0.00005 -0.00020 -0.00007 0.00015 -0.00009 -0.00007 0.00015 -0.00008 -0.00008 -0.00011 -0.00009 0.00008 0.00008 0.00014 -0.00008 -0.00009 -0.00011 0.00008 0.00008 0.00014 0.00027 0.00032 0.00018 -0.00124 -0.00097 -0.00026 -0.00017 -0.00031 0.00112 0.00111 0.00212 0.00155 0.00178 0.00206 0.00149 0.00172 -0.00025 0.00003 -0.00018 0.00009 -0.00213 -0.00155 -0.00178 -0.00208 -0.00150 -0.00173 0.00010 0.00009 0.00005 0.00004 0.00000 -0.00002 0.00002 -0.00014 -0.00017 -0.00013 0.00017 0.00014 0.00018 -0.00001 -0.00002 0.00002 -0.00017 -0.00018 -0.00014 0.00014 0.00013 0.00017 -0.00031 -0.00005 -0.00030 -0.00005 0.00028 0.00028 0.00000 -0.00017 0.00001 0.00002 -0.00018 0.00001 0.00004 -0.00012 0.00008 0.00004 0.00002 0.00008 0.00002 0.00004 -0.00005 -0.00005 -0.00006 -0.00005 -0.00006 -0.00005 0.00018 0.00018 -0.00003 0.00028 -0.00018 -0.00003 0.00028 -0.00018 0.00003 0.00026 -0.00032 0.00032 -0.00029 -0.00003 0.00006 0.00010 0.00010 0.00009 0.00007 -0.00041 0.00006 0.00016 0.00005 0.00006 0.00010 -0.00041 0.00001 0.00007 -0.00003 -0.00002 0.00006 -0.00008 -0.00019 0.00003 0.00005 -0.00006 -0.00003 0.00020 -0.00019 0.00005 0.00004 -0.00004 -0.00006 0.00020 0.00048 0.00068 0.00030 0.00065 -0.00234 -0.00051 -0.00032 -0.00069 0.00198 -0.00088 0.00100 0.00164 0.00157 -0.00075 -0.00011 -0.00018 0.00080 -0.00226 0.00250 -0.00056 -0.00115 -0.00175 -0.00174 0.00087 0.00027 0.00028 0.00249 -0.00043 0.00052 -0.00240 0.00004 -0.00014 0.00017 -0.00018 -0.00036 -0.00005 0.00024 0.00006 0.00037 0.00002 -0.00011 0.00020 -0.00024 -0.00038 -0.00007 0.00018 0.00004 0.00035 -0.00060 -0.00033 -0.00059 -0.00033 0.00050 0.00050 -0.00011 -0.00005 0.00004 -0.00009 -0.00006 0.00004 0.00007 0.00002 0.00008 0.00017 0.00012 0.00008 0.00012 0.00017 0.00006 -0.00003 -0.00004 0.00006 -0.00004 -0.00003 0.00017 0.00017 -0.00008 0.00043 -0.00029 -0.00008 0.00043 -0.00028 -0.00021 0.00006 -0.00006 0.00012 -0.00004 0.00014 0.00016 0.00020 0.00019 0.00004 0.00006 -0.00061 0.00016 0.00024 0.00014 0.00005 0.00004 -0.00061 -0.00007 0.00022 -0.00012 -0.00010 0.00021 -0.00016 -0.00027 -0.00008 -0.00004 0.00001 0.00004 0.00034 -0.00027 -0.00004 -0.00007 0.00004 0.00002 0.00034 0.00075 0.00099 0.00048 -0.00059 -0.00331 -0.00078 -0.00049 -0.00100 0.00310 0.00023 0.00312 0.00318 0.00335 0.00132 0.00138 0.00154 0.00055 -0.00223 0.00232 -0.00047 -0.00328 -0.00330 -0.00352 -0.00121 -0.00123 -0.00145 0.00259 -0.00034 0.00058 -0.00236 0.00004 -0.00016 0.00019 -0.00032 -0.00053 -0.00017 0.00041 0.00020 0.00055 0.00002 -0.00014 0.00022 -0.00041 -0.00056 -0.00020 0.00032 0.00017 0.00052 2.81731 2.66239 2.81731 2.66239 2.37011 2.37011 2.76803 2.61819 1.92887 2.76806 2.61818 1.92887 2.08921 2.08411 2.88278 2.08806 2.08869 2.88278 2.08869 2.08806 2.08875 2.08547 2.08543 2.08875 2.08543 2.08547 2.00583 2.00583 2.13772 2.10379 2.04097 2.13772 2.10379 2.04098 1.99786 1.90063 1.87629 1.90069 1.87629 1.91072 1.86151 1.89376 1.89490 1.96311 1.96189 1.88659 1.86151 1.89494 1.89372 1.96188 1.96311 1.88659 2.17702 1.89700 2.20906 2.17700 1.89699 2.20903 1.91529 1.93672 1.93606 1.89085 1.89080 1.89290 1.91528 1.93606 1.93672 1.89080 1.89085 1.89290 -3.13086 -1.01209 1.03437 0.01255 -3.11491 3.13080 -1.03442 1.01204 -0.01079 3.11275 1.87816 -2.27330 -0.20472 -1.22171 0.91000 2.97859 -3.07989 0.07617 0.02140 -3.10572 -1.87848 2.27302 0.20440 1.22159 -0.91009 -2.97871 3.08208 -0.07799 -0.01940 3.10372 -3.14078 -1.05164 1.05374 1.06832 -3.12573 -1.02034 -1.06600 1.02314 3.12853 3.14082 -1.05370 1.05168 1.06600 -3.12853 -1.02314 -1.06832 1.02034 3.12573 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000263 0.000044 0.007685 0.002517 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.454971e-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 1 1 2 2 3 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 12 12 12 13 13 13 8 10 9 11 10 11 7 10 16 7 11 17 14 15 12 18 19 13 20 21 22 23 24 25 26 27 1.4912 1.4091 1.4912 1.4091 1.2539 1.2539 1.4648 1.3855 1.0207 1.4648 1.3855 1.0207 1.1055 1.1029 1.5255 1.1049 1.1052 1.5255 1.1052 1.1049 1.1053 1.1036 1.1036 1.1053 1.1036 1.1036 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0003|-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 = 0.0|-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 8 9 7 7 10 7 7 11 5 5 5 6 6 14 1 1 1 12 12 18 2 2 2 13 13 20 1 1 3 2 2 4 8 8 8 22 22 23 9 9 9 25 25 26 1 2 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 10 11 10 16 16 11 17 17 6 14 15 14 15 15 12 18 19 18 19 19 13 20 21 20 21 21 3 5 5 4 6 6 22 23 24 23 24 24 25 26 27 26 27 27 114.9161 114.9162 122.487 120.5133 116.9555 122.4868 120.5133 116.9556 114.4809 108.8943 107.5072 108.8942 107.5057 109.4682 106.6472 108.4932 108.5591 112.4757 112.4047 108.1286 106.6471 108.5582 108.4942 112.4047 112.4756 108.1286 124.7381 108.6774 126.5766 124.7385 108.6777 126.5774 109.7533 110.9702 110.9306 108.3371 108.3326 108.4355 109.7534 110.9305 110.9702 108.3326 108.337 108.4354 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 10 8 8 11 11 11 9 9 10 10 10 16 16 16 7 7 16 16 11 11 11 17 17 17 7 7 17 17 1 1 1 18 18 18 19 19 19 2 2 2 20 20 20 21 21 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 8 8 8 10 10 9 9 9 11 11 7 7 7 7 7 7 10 10 10 10 7 7 7 7 7 7 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 12 18 19 3 5 13 20 21 4 6 6 14 15 6 14 15 1 3 1 3 5 14 15 5 14 15 2 4 2 4 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 -179.4281 -58.0455 59.2374 0.7526 -178.2815 179.4263 -59.2397 58.0432 -0.7959 178.3341 107.432 -130.4331 -11.9214 -70.0745 52.0605 170.5722 -176.4964 4.4921 1.0937 -177.9178 -107.4412 130.4238 11.913 70.0615 -52.0736 -170.5844 176.4417 -4.4486 -1.1446 177.9651 -179.9559 -60.2454 60.3641 61.2287 -179.0607 -58.4513 -61.1005 58.6101 179.2196 179.9549 -60.365 60.2444 61.1005 -179.2194 -58.61 -61.2286 58.4515 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 176.08589999999992 AuxInfo=1/0/N:12,13,8,9,7,10,11,5,6,3,4,1,2/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)/CRV:6.3,7.3,10.1,11.1/rA:27OOO1O1NNCCCC3C3CCHHHHHHHHHHHHHH/rB:;;;;;s5s6;s1;s2;s1s3s5;s2s4s6;s8;s9;s7;s7;s5;s6;s8;s8;s9;s9;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.898000 0.000000 2.296828 4.803703 0.000000 4.803263 2.296927 3.017600 0.000000 2.245032 4.384181 2.319670 3.554419 0.000000 4.384245 2.245032 3.554942 2.319397 2.404400 0.000000 3.631630 3.631734 2.903179 2.902836 1.448232 1.448351 0.000000 1.431906 6.780597 2.701334 5.456177 3.566881 5.534449 4.849720 0.000000 6.780327 1.431999 5.456293 2.701453 5.534240 3.566892 4.849777 7.447300 0.000000 1.366117 4.870989 1.226730 3.561951 1.379391 3.288552 2.491913 2.370843 5.763846 0.000000 4.870895 1.366148 3.562360 1.226693 3.288379 1.379288 2.491909 5.764014 2.370870 3.706300 0.000000 2.395242 7.963810 4.192284 6.862009 4.628903 6.703976 6.026842 1.516424 8.668039 3.663104 7.047500 0.000000 7.963527 2.395156 6.862102 4.192315 6.703742 4.628840 6.026859 8.668026 1.516365 7.047322 3.663018 9.780100 0.000000 4.270408 4.270474 3.866002 3.865670 2.065236 2.065271 1.093456 5.582493 5.582587 3.309864 3.309817 6.628538 6.628597 0.000000 3.940913 3.940857 2.618512 2.618093 2.088470 2.088433 1.094642 4.957797 4.957685 2.644569 2.644461 6.276318 6.276147 1.787288 0.000000 2.353095 4.912187 3.194607 4.440186 1.015295 2.934350 2.125506 3.783330 6.147325 2.063460 3.992577 4.548074 7.177350 2.327914 2.957035 0.000000 4.912253 2.353095 4.440694 3.194392 2.934365 1.015295 2.125632 6.147514 3.783412 3.992763 2.063365 7.177556 4.548090 2.327987 2.957015 3.152400 0.000000 2.073541 6.391389 2.678252 5.086484 3.910595 5.494859 5.061433 1.095686 6.881048 2.653181 5.477906 2.150710 8.076464 5.931987 5.139406 4.254013 6.134553 0.000000 2.073599 7.254607 2.678315 5.647936 3.911727 5.916430 5.062547 1.095588 7.888138 2.653200 6.116344 2.150632 9.206626 5.773015 4.954472 4.263445 6.633913 1.789941 0.000000 7.254279 2.073647 5.647948 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 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 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.13225 0.85945 0.94321 0.86122 1.09371 1.16799 1.21154 0.25535 0.33860 0.40772 1.13225 0.85944 0.94322 0.86127 1.09373 1.16792 1.21151 0.25541 0.33858 0.40774 1.13247 0.85921 0.97339 0.84194 1.20903 1.14607 1.04935 0.39821 0.38735 0.24132 1.13247 0.85921 0.97338 0.84192 1.20899 1.14612 1.04938 0.39818 0.38737 0.24133 1.15908 0.83122 0.82239 0.66868 1.04429 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-11.2931 -0.0017 -0.0013 3.0670 0.0177 -20.6406 -10.8445 0.0001 31.2478 14.1841 -0.0028 -13.8004 -3.7333 -0.0020 -3938.2753 -653.4315 -319.7558 0.0158 0.0024 0.0072 20.3332 0.0090 11.2686 -770.5671 -781.2752 -150.6675 18.0310 -0.0015 0.0033 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 0 0 176.08589999999992 AuxInfo=1/0/N:12,13,8,9,7,10,11,5,6,3,4,1,2/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)/CRV:6.3,7.3,10.1,11.1/rA:27OOO1O1NNCCCC3C3CCHHHHHHHHHHHHHH/rB:;;;;;s5s6;s1;s2;s1s3s5;s2s4s6;s8;s9;s7;s7;s5;s6;s8;s8;s9;s9;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.198603 0.000000 2.360390 5.399845 0.000000 5.400045 2.360396 3.805366 0.000000 2.270563 4.519458 2.358517 3.864894 0.000000 4.519800 2.270568 3.865035 2.358526 2.463713 0.000000 3.672056 3.672030 2.929757 2.929742 1.464842 1.464840 0.000000 1.491172 7.274487 2.770613 6.228921 3.640802 5.779851 4.931727 0.000000 7.274103 1.491170 6.228425 2.770628 5.779315 3.640818 4.931705 8.177935 0.000000 1.409054 5.230803 1.253948 4.141440 1.385512 3.465061 2.499117 2.445283 6.281439 0.000000 5.231419 1.409054 4.141745 1.253948 3.465129 1.385513 2.499114 6.282402 2.445283 4.094324 0.000000 2.419490 8.329503 4.262572 7.561137 4.680269 6.867093 6.091213 1.525458 9.280856 3.723409 7.471945 0.000000 8.328751 2.419488 7.560397 4.262582 6.866363 4.680277 6.091171 9.280474 1.525458 7.470681 3.723408 10.247540 0.000000 4.304303 4.304495 3.757003 3.757073 2.101611 2.101608 1.105528 5.617951 5.618272 3.261139 3.261089 6.690102 6.690512 0.000000 3.923278 3.923267 2.474522 2.474496 2.081831 2.081810 1.102855 4.944304 4.944324 2.553870 2.553822 6.275847 6.275866 1.803104 0.000000 2.338474 4.912317 3.226313 4.676171 1.020694 2.908630 2.169303 3.826622 6.266057 2.059989 4.070872 4.562854 7.188145 2.493383 3.010440 0.000000 4.912559 2.338491 4.676224 3.226328 2.908543 1.020694 2.169301 6.266512 3.826651 4.070693 2.059991 7.188829 4.562879 2.493446 3.010433 3.010928 0.000000 2.118843 6.967867 2.696801 5.858694 3.965071 5.765175 5.104144 1.104864 7.703729 2.691480 6.029357 2.199180 8.812997 5.946570 4.998683 4.299997 6.316222 0.000000 2.119960 7.791818 2.722830 6.475147 3.953847 6.162709 5.122579 1.105226 8.682668 2.701484 6.665913 2.198580 9.887772 5.710914 4.971256 4.269196 6.747947 1.789457 0.000000 7.791947 2.119948 6.475217 2.723126 6.162726 3.954136 5.123042 8.683118 1.105227 6.665576 2.701487 9.888523 2.198581 5.711732 4.971799 6.748002 4.269438 8.226220 9.069661 0.000000 6.967024 2.118854 5.857652 2.696544 5.764151 3.964826 5.103660 7.703327 1.104863 6.027830 2.691478 8.813059 2.199179 5.946383 4.998200 6.315326 4.299821 7.107372 8.225358 1.789457 0.000000 3.392163 9.192396 4.900734 8.296408 5.660576 7.813910 7.028731 2.165263 10.049105 4.580394 8.318649 1.105286 11.040045 7.659804 7.104633 5.624753 8.191224 2.547735 2.546065 10.643407 9.496253 0.000000 2.674505 8.772981 4.694923 8.056173 4.780455 7.113544 6.220213 2.179438 9.841284 4.009958 7.886479 1.103603 10.799234 6.651304 6.492889 4.517453 7.370192 3.113977 2.548046 10.423048 9.473014 1.790840 0.000000 2.674894 8.051304 4.680369 7.570411 4.791506 6.773678 6.206723 2.178923 8.990269 4.004355 7.357497 1.103581 9.825614 6.856666 6.515226 4.548746 6.978937 2.547330 3.113333 9.698900 8.520857 1.790771 1.790566 0.000000 9.191487 3.392161 8.295550 4.900748 7.813118 5.660589 7.028694 10.048546 2.165264 8.317257 4.580394 11.039864 1.105286 7.660260 7.104666 8.190470 5.624784 9.495977 10.642507 2.546068 2.547735 11.774430 11.653608 10.617562 0.000000 8.050061 2.674899 7.569208 4.680212 6.772469 4.791284 6.206279 8.989447 2.178922 7.355705 4.004349 9.825225 1.103581 6.856640 6.514842 6.977773 4.548566 8.520331 9.697737 3.113334 2.547330 10.617384 10.390254 9.301840 1.790772 0.000000 8.772631 2.674495 8.055862 4.695089 7.113242 4.780679 6.220553 9.841249 2.179438 7.885695 4.009959 10.799521 1.103603 6.652153 6.493294 7.369915 4.517673 9.473294 10.422651 2.548046 3.113977 11.654047 11.262081 10.390911 1.790840 1.790566 0.000000 1.6094396 0.2572038 0.2475109 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= 150 150 150 150 150 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 5671 NPrTT= 28756 LenC2= 4936 LenP2D= 16070. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 4.58D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 150 150 150 150 150 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -684.355822473259 -684.162773646095 0.193048827164 -684.588838400410 -0.426064754315 -684.662162350975 -0.073323950565 -684.711180650820 -0.049018299845 -684.728129449194 -0.016948798374 -684.728853390588 -0.000723941394 -684.728890965175 -0.000037574587 -684.728893799199 -0.000002834024 -684.728880911694 0.000012887505 -684.728880864131 0.000000047563 -684.728881029073 -0.000000164942 -684.728881074390 -0.000000045317 -684.728881077095 -0.000000002705 -684.728881077178 -0.000000000083 -684.728881077215 -0.000000000037 -684.728881077230 -0.000000000015 -684.728881077 17 6.825022669081e+02 -3.258513014180e+03 1.064270800843e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000793. IVT= 95392 IEndB= 95392 NGot= 939524096 MDV= 860533064 LenX= 860533064 LenY= 860507659 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.99905061e-04 -4.84589341e-01 -1.59311489e+00 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 8 8 8 8 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.010077276 -0.008826683 -0.030072384 -0.010076513 -0.008790617 -0.030012805 -0.008182274 0.010612094 0.038355380 0.008174778 0.010667322 0.038423341 0.010202133 -0.008046836 -0.005806804 -0.010141901 -0.008122907 -0.005872604 -0.000057895 0.006370928 0.000748053 0.016673519 0.018191420 0.008644803 -0.016641711 0.018127368 0.008637054 -0.011509922 -0.016443635 -0.014724141 0.011484313 -0.016442517 -0.014743871 -0.000873153 -0.004911531 -0.007279416 0.000840349 -0.004880456 -0.007293435 0.000001008 -0.007186895 -0.000819038 0.000008987 0.002545884 0.005050065 0.003904296 0.001588338 -0.003500331 -0.003897413 0.001577962 -0.003503638 -0.004745999 0.003745390 0.005335597 -0.001142337 -0.000792149 0.007966475 0.001147228 -0.000784351 0.007957942 0.004749637 0.003742532 0.005331123 0.003047724 0.004457765 0.003639388 0.004952055 -0.004507163 -0.000067669 -0.001743882 0.004080496 -0.004985093 -0.003043560 0.004447875 0.003623849 0.001738045 0.004081816 -0.004976942 -0.004944790 -0.004501450 -0.000054899 0.038423341 0.010740995 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -684.743760753564 -684.743778537967 -0.000017784403 -684.743776951671 0.000001586296 -684.743778900638 -0.000001948967 -684.743778927575 -0.000000026937 -684.743778944748 -0.000000017173 -684.743778945186 -0.000000000438 -684.743778945223 -0.000000000037 -684.743778945212 0.000000000011 -684.743778945 9 6.816398563850e+02 -3.205692162698e+03 1.038345454617e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000793. IVT= 95392 IEndB= 95392 NGot= 939524096 MDV= 860533064 LenX= 860533064 LenY= 860507659 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= 12561 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 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 -18.794323 -18.794321 -18.741648 -18.741647 -14.031061 -14.031054 -10.041422 -10.041418 -9.979793 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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 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.13239 0.85933 0.94907 0.89109 1.06128 1.18885 1.16873 0.26347 0.38948 0.40553 1.13239 0.85933 0.94907 0.89108 1.06153 1.18863 1.16869 0.26363 0.38933 0.40552 1.13253 0.85919 0.97500 0.85188 1.21697 1.13844 1.02678 0.43018 0.40947 0.23041 1.13253 0.85919 0.97500 0.85188 1.21693 1.13841 1.02685 0.43016 0.40945 0.23045 1.15911 0.83124 0.82199 0.68345 1.01882 1.11956 0.98958 0.20035 0.35438 0.18537 1.15911 0.83124 0.82199 0.68345 1.01862 1.11982 0.98953 0.20013 0.35461 0.18535 1.17430 0.81436 0.73339 0.66735 0.73958 0.90331 0.97948 0.03824 0.14819 0.19298 1.17444 0.81424 0.75054 0.59733 0.81336 0.87306 0.88623 0.07306 0.14076 0.09440 1.17444 0.81424 0.75054 0.59733 0.81348 0.87293 0.88624 0.07316 0.14065 0.09439 1.17454 0.81439 0.80292 0.12357 0.80967 0.80062 0.85479 0.09440 0.12303 0.08408 1.17454 0.81439 0.80292 0.12357 0.80968 0.80060 0.85479 0.09446 0.12296 0.08410 1.17422 0.81436 0.72630 0.68089 0.89704 0.92526 0.89707 0.17267 0.21629 0.17029 1.17422 0.81436 0.72630 0.68089 0.89706 0.92524 0.89707 0.17271 0.21625 0.17028 0.51448 0.24352 0.50011 0.20753 0.49168 0.18730 0.49168 0.18731 0.51320 0.25622 0.51355 0.25976 0.51356 0.25977 0.51319 0.25622 0.50732 0.28068 0.50902 0.26361 0.50891 0.26262 0.50732 0.28068 0.50891 0.26262 0.50902 0.26361 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 26 27 O O O O N N C C C C C C C H H H H H H H H H H H H H H -0.309213 -0.309206 -0.270843 -0.270837 -0.363841 -0.363838 -0.391177 -0.217424 -0.217416 0.318002 0.317987 -0.674393 -0.674394 0.242001 0.292354 0.321014 0.321010 0.230579 0.226686 0.226674 0.230591 0.211998 0.227371 0.228473 0.211998 0.228472 0.227372 0.00000 1.83595217e-04 -2.39556828e-01 -1.72155106e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0005 -0.6089 -4.3757 4.4179 -60.3668 -69.1311 -84.0375 -0.0017 0.0005 3.4021 10.8117 2.0474 -12.8591 -0.0017 0.0005 3.4021 0.0304 -15.4124 -21.8239 0.0047 37.3728 6.1213 0.0075 -10.4011 -2.4854 -0.0026 -4320.1951 -572.9298 -388.0088 -0.0776 0.0734 -0.0807 38.3336 0.0979 41.7569 -856.7985 -913.7990 -148.3067 26.7174 0.0272 -0.0320 0 -684.7437789 6.043E-9 7.852E-5 8.0382194,1.522183,-9.5604024,-0.0012709,0.0003713,2.5293767 C01 [X(C7H14N2O4)] 0.0001836 -0.2395568 -1.7215511 @ 0.000066154 0.000068075 0.000053407 -0.000098338 0.000021309 0.000067177 -0.000028358 0.000085690 0.000250985 -0.000017815 0.000016844 0.000268712 -0.000110378 0.000065468 -0.000023508 0.000068845 0.000026201 -0.000009086 -0.000003402 0.000026743 0.000074142 -0.000084159 -0.000070670 -0.000136027 0.000077615 -0.000079312 -0.000133105 0.000074198 -0.000182477 -0.000258292 0.000050166 -0.000006290 -0.000312643 -0.000011528 -0.000018730 -0.000079231 0.000010354 -0.000020226 -0.000079225 0.000004429 0.000023742 -0.000015256 0.000001916 0.000005454 0.000029535 0.000059514 -0.000010910 0.000003305 -0.000060352 -0.000012348 0.000003839 -0.000006005 0.000013824 0.000046506 -0.000003303 0.000010588 0.000040854 0.000000141 0.000013634 0.000041654 0.000009679 0.000012112 0.000045155 0.000000618 0.000002729 0.000016316 0.000001306 -0.000001372 0.000024121 -0.000003190 0.000003866 0.000019984 -0.000000238 0.000003117 0.000016294 0.000003358 0.000004157 0.000020039 -0.000001224 -0.000001219 0.000024348 176.08589999999992 AuxInfo=1/0/N:12,13,8,9,7,10,11,5,6,3,4,1,2/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)/CRV:6.3,7.3,10.1,11.1/rA:27OOO1O1NNCCCC3C3CCHHHHHHHHHHHHHH/rB:;;;;;s5s6;s1;s2;s1s3s5;s2s4s6;s8;s9;s7;s7;s5;s6;s8;s8;s9;s9;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000019407 EM64L-G09RevD.01 24-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C7H14N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 176.08589999999992 0 1 AuxInfo=1/0/N:12,13,8,9,7,10,11,5,6,3,4,1,2/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)/CRV:6.3,7.3,10.1,11.1/rA:27OOO1O1NNCCCC3C3CCHHHHHHHHHHHHHH/rB:;;;;;s5s6;s1;s2;s1s3s5;s2s4s6;s8;s9;s7;s7;s5;s6;s8;s8;s9;s9;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23996.inp" -scrdir="/scratch/" chk=000019407-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 000019407 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 16 16 16 16 14 14 12 12 12 12 12 12 12 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000302 0.000086 0.088485 0.033194 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.429047e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 800.9630651338 158 368 158 51 51 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 27 27 27 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 0 0 176.08589999999992 AuxInfo=1/0/N:12,13,8,9,7,10,11,5,6,3,4,1,2/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)/CRV:6.3,7.3,10.1,11.1/rA:27OOO1O1NNCCCC3C3CCHHHHHHHHHHHHHH/rB:;;;;;s5s6;s1;s2;s1s3s5;s2s4s6;s8;s9;s7;s7;s5;s6;s8;s8;s9;s9;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.198603 0.000000 2.360390 5.399845 0.000000 5.400044 2.360396 3.805365 0.000000 2.270563 4.519457 2.358516 3.864894 0.000000 4.519801 2.270568 3.865036 2.358527 2.463713 0.000000 3.672056 3.672030 2.929756 2.929742 1.464842 1.464840 0.000000 1.491172 7.274488 2.770613 6.228921 3.640802 5.779852 4.931727 0.000000 7.274103 1.491171 6.228425 2.770629 5.779316 3.640819 4.931705 8.177936 0.000000 1.409053 5.230804 1.253948 4.141440 1.385512 3.465062 2.499117 2.445283 6.281440 0.000000 5.231419 1.409053 4.141745 1.253948 3.465129 1.385514 2.499115 6.282403 2.445283 4.094325 0.000000 2.419489 8.329502 4.262572 7.561136 4.680269 6.867093 6.091213 1.525458 9.280856 3.723408 7.471945 0.000000 8.328751 2.419488 7.560396 4.262582 6.866362 4.680276 6.091171 9.280474 1.525458 7.470681 3.723407 10.247539 0.000000 4.304303 4.304495 3.757003 3.757074 2.101611 2.101608 1.105528 5.617952 5.618273 3.261139 3.261090 6.690101 6.690512 0.000000 3.923278 3.923266 2.474522 2.474495 2.081831 2.081810 1.102854 4.944305 4.944324 2.553870 2.553822 6.275847 6.275865 1.803104 0.000000 2.338474 4.912318 3.226312 4.676171 1.020694 2.908631 2.169303 3.826622 6.266057 2.059989 4.070873 4.562853 7.188146 2.493383 3.010440 0.000000 4.912559 2.338491 4.676224 3.226328 2.908544 1.020694 2.169301 6.266512 3.826652 4.070694 2.059991 7.188829 4.562879 2.493446 3.010433 3.010928 0.000000 2.118843 6.967868 2.696802 5.858694 3.965072 5.765176 5.104145 1.104864 7.703730 2.691480 6.029358 2.199180 8.812997 5.946571 4.998684 4.299998 6.316222 0.000000 2.119961 7.791818 2.722830 6.475147 3.953847 6.162710 5.122580 1.105227 8.682668 2.701484 6.665914 2.198580 9.887772 5.710914 4.971257 4.269196 6.747947 1.789458 0.000000 7.791947 2.119947 6.475217 2.723127 6.162725 3.954135 5.123042 8.683118 1.105226 6.665577 2.701487 9.888523 2.198581 5.711732 4.971798 6.748002 4.269438 8.226221 9.069661 0.000000 6.967023 2.118854 5.857651 2.696544 5.764151 3.964826 5.103660 7.703328 1.104863 6.027830 2.691477 8.813059 2.199179 5.946383 4.998200 6.315327 4.299821 7.107372 8.225358 1.789456 0.000000 3.392164 9.192396 4.900734 8.296408 5.660576 7.813910 7.028731 2.165263 10.049106 4.580394 8.318650 1.105287 11.040045 7.659804 7.104634 5.624753 8.191224 2.547735 2.546066 10.643408 9.496253 0.000000 2.674505 8.772981 4.694922 8.056172 4.780455 7.113544 6.220212 2.179437 9.841284 4.009957 7.886480 1.103602 10.799234 6.651304 6.492888 4.517453 7.370192 3.113977 2.548045 10.423047 9.473014 1.790840 0.000000 2.674895 8.051304 4.680369 7.570411 4.791507 6.773679 6.206723 2.178922 8.990270 4.004355 7.357498 1.103581 9.825614 6.856666 6.515226 4.548746 6.978937 2.547329 3.113334 9.698900 8.520858 1.790771 1.790567 0.000000 9.191486 3.392162 8.295550 4.900749 7.813118 5.660589 7.028694 10.048546 2.165264 8.317257 4.580394 11.039864 1.105286 7.660260 7.104666 8.190471 5.624784 9.495977 10.642508 2.546068 2.547735 11.774430 11.653608 10.617562 0.000000 8.050060 2.674899 7.569208 4.680212 6.772469 4.791283 6.206279 8.989447 2.178922 7.355705 4.004348 9.825224 1.103580 6.856639 6.514841 6.977773 4.548565 8.520331 9.697737 3.113333 2.547330 10.617383 10.390253 9.301840 1.790772 0.000000 8.772630 2.674495 8.055862 4.695090 7.113242 4.780679 6.220553 9.841249 2.179439 7.885696 4.009959 10.799521 1.103604 6.652153 6.493294 7.369915 4.517673 9.473294 10.422652 2.548046 3.113978 11.654047 11.262081 10.390912 1.790840 1.790566 0.000000 C7H14N2O4 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 0 0 176.08589999999992 AuxInfo=1/0/N:12,13,8,9,7,10,11,5,6,3,4,1,2/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)/CRV:6.3,7.3,10.1,11.1/rA:27OOO1O1NNCCCC3C3CCHHHHHHHHHHHHHH/rB:;;;;;s5s6;s1;s2;s1s3s5;s2s4s6;s8;s9;s7;s7;s5;s6;s8;s8;s9;s9;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.6094394 0.2572038 0.2475109 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= 5671 NPrTT= 28756 LenC2= 4936 LenP2D= 16070. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 4.58D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 150 150 150 150 150 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -684.383580707559 -684.150080407702 0.233500299858 -684.594791220958 -0.444710813257 -684.680858955787 -0.086067734829 -684.723229837532 -0.042370881745 -684.742989027401 -0.019759189869 -684.743851642841 -0.000862615440 -684.743892432470 -0.000040789629 -684.743895922731 -0.000003490261 -684.743807532260 0.000088390471 -684.743807463228 0.000000069032 -684.743807765938 -0.000000302711 -684.743807823113 -0.000000057174 -684.743807834739 -0.000000011627 -684.743807835067 -0.000000000327 -684.743807835100 -0.000000000034 -684.743807835113 -0.000000000013 -684.743807835 17 6.816397413962e+02 -3.205691903649e+03 1.038345289284e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=81001057. IVT= 95656 IEndB= 95656 NGot= 939524096 MDV= 860532800 LenX= 860532800 LenY= 860507395 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= 12561 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 939523664 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=80913429. 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 6.50D-15 1.19D-09 XBig12= 1.36D+02 4.18D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 6.50D-15 1.19D-09 XBig12= 9.92D+01 2.00D+00. 81 vectors produced by pass 2 Test12= 6.50D-15 1.19D-09 XBig12= 5.96D-01 9.39D-02. 81 vectors produced by pass 3 Test12= 6.50D-15 1.19D-09 XBig12= 2.26D-04 1.91D-03. 46 vectors produced by pass 4 Test12= 6.50D-15 1.19D-09 XBig12= 1.92D-08 2.14D-05. 3 vectors produced by pass 5 Test12= 6.50D-15 1.19D-09 XBig12= 1.36D-12 1.16D-07. 1 vectors produced by pass 6 Test12= 6.50D-15 1.19D-09 XBig12= 1.99D-16 1.21D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 374 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 106.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 135.445 -0.001 88.074 0.000 2.798 96.851 167.417 0.001 128.770 0.003 4.843 200.345 (Enter /mnt/data/applications/G09/g09/l716.exe) PT869.600S 2017-04-24T16:10:43.000+02:00 -18.79433 -18.79432 -18.74164 -18.74164 -14.03108 -14.03107 -10.04143 -10.04142 -9.97980 -9.95164 -9.95164 -9.89333 -9.89333 -1.00234 -1.00063 -0.92208 -0.92065 -0.87626 -0.83003 -0.70583 -0.69468 -0.65198 -0.58198 -0.56607 -0.54618 -0.52606 -0.50041 -0.49089 -0.45056 -0.44660 -0.42985 -0.42538 -0.39426 -0.38384 -0.37529 -0.37115 -0.36467 -0.35378 -0.34742 -0.34658 -0.34612 -0.31794 -0.31783 -0.30169 -0.30152 -0.24461 -0.24366 -0.23582 -0.22599 -0.22366 -0.22050 -0.00872 -0.00096 0.04276 0.05634 0.06145 0.08674 0.09300 0.09357 0.10201 0.11125 0.12195 0.12546 0.14437 0.16240 0.16242 0.16518 0.16642 0.17167 0.17666 0.18224 0.19311 0.19311 0.19684 0.19959 0.22129 0.23664 0.25526 0.26314 0.26514 0.27038 0.27269 0.27446 0.27672 0.29773 0.29888 0.30762 0.30828 0.32650 0.34293 0.35233 0.37032 0.37973 0.40028 0.40938 0.43520 0.44885 0.47152 0.50193 0.51600 0.51829 0.55447 0.56806 0.61314 0.61648 0.64272 0.67888 0.68762 0.75228 0.76793 0.77112 0.78154 0.79748 0.81214 0.81344 0.84397 0.85345 0.86808 0.87290 0.90263 0.90495 0.92823 0.94454 0.95134 0.98096 1.01352 1.03135 1.05209 1.06615 1.06703 1.08042 1.08279 1.08424 1.09083 1.13393 1.18534 1.26027 1.27220 1.31733 1.42168 1.44769 1.64291 1.67409 1.70535 1.71364 22.35439 22.35967 22.49008 22.49526 22.53181 22.61970 22.61985 31.45916 31.48703 41.51489 41.51502 41.52767 41.54761 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 26 27 O O O O N N C C C C C C C H H H H H H H H H H H H H H -0.309231 -0.309224 -0.270827 -0.270822 -0.363668 -0.363665 -0.391431 -0.217483 -0.217477 0.317918 0.317906 -0.674268 -0.674268 0.242009 0.292459 0.321027 0.321022 0.230590 0.226675 0.226664 0.230602 0.211972 0.227336 0.228437 0.211972 0.228437 0.227337 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O O O N N C C C C C C C -0.309231 -0.309224 -0.270827 -0.270822 -0.042641 -0.042643 0.143037 0.239782 0.239789 0.317918 0.317906 -0.006522 -0.006523 0.00000 2.38893978e-04 1.97299331e-01 -1.72696929e+00 1.35445452e+02 -5.51565604e-04 8.80742575e+01 -3.06361103e-04 2.79755031e+00 9.68510428e+01 -33.9409 -6.9063 -5.0187 -0.0007 -0.0005 -0.0001 4.4565 20.7103 34.5442 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 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|A|A|A|A|A|A -33.9223 20.6852 34.1473 34.7488 68.3772 81.8127 115.9897 118.3082 154.6081 163.0218 243.5649 244.3214 254.9920 290.1887 316.7125 346.4484 374.5227 480.7670 519.8536 532.5556 624.3298 663.0276 677.9306 698.0426 709.2305 800.1361 800.1886 814.5184 839.5228 900.6437 928.5359 1024.0641 1027.7865 1084.4328 1100.5664 1107.9555 1117.9922 1123.2026 1138.6550 1138.7438 1159.1568 1214.0810 1248.5370 1248.6668 1279.1389 1357.3665 1358.1219 1383.6124 1400.2986 1400.3486 1451.7378 1462.9036 1462.9269 1472.7557 1476.8844 1478.9884 1488.1810 1492.0201 1504.6578 1663.4937 1689.9464 2994.7143 2994.7654 3008.8658 3008.8947 3010.4101 3066.5687 3066.6130 3091.5828 3091.6316 3095.7018 3105.0717 3105.1593 3566.5699 3566.6928 5.4431 3.2196 2.6438 2.4471 5.9064 3.0039 3.0833 4.5766 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