Gaussian 09 GINC-KIMIK2026 CBGUSER 000147025 EM64L-G09RevD.01 20-Jul-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 156.09779999999995 0 1 AuxInfo=1/0/N:12,11,9,10,6,7,5,8,3,4,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1/rA:22OO1NNC3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;s1;s3;s5;s5;s2s3s4;s6;s7;s9s10;s4;s3;s6;s7;s9;s10;s11;s12;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12785.inp" -scrdir="/scratch/" chk=000147025.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 000147025 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 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 (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 1 1 2 3 3 3 4 4 5 5 6 6 7 7 9 9 10 10 11 12 12 12 4 22 8 5 8 13 8 12 6 7 9 14 10 15 11 16 11 17 18 19 20 21 1.4013 0.9724 1.2312 1.3953 1.4065 1.0172 1.3823 1.4473 1.3949 1.3949 1.3949 1.0871 1.395 1.0807 1.3948 1.086 1.3948 1.0862 1.0861 1.0937 1.0937 1.0926 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 4 5 5 8 1 1 8 3 3 6 5 5 9 5 5 10 2 2 3 6 6 11 7 7 11 9 9 10 4 4 4 19 19 20 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 22 8 13 13 8 12 12 6 7 7 9 14 14 10 15 15 3 4 4 11 16 16 11 17 17 10 18 18 19 20 21 20 21 21 100.4332 128.9089 115.7211 115.3699 123.6849 112.6359 123.6793 119.9905 120.0134 119.9961 120.0085 120.7813 119.2102 119.9946 124.4398 115.5655 124.8148 121.7239 113.4601 119.9915 120.0137 119.9948 120.0029 120.0826 119.9145 120.0063 119.9923 120.0014 108.6758 108.6284 111.5243 109.1906 109.3779 109.4078 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 22 8 8 13 13 5 5 13 13 1 1 12 12 1 1 1 8 8 8 3 3 7 7 3 3 6 6 5 5 14 14 5 5 15 15 6 6 16 16 7 7 17 17 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 4 4 5 5 5 5 8 8 8 8 8 8 8 8 12 12 12 12 12 12 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 8 12 6 7 6 7 2 4 2 4 2 3 2 3 19 20 21 19 20 21 9 14 9 14 10 15 10 15 11 16 11 16 11 17 11 17 10 18 10 18 9 18 9 18 93.6467 -86.3484 179.9976 -0.0356 -0.0905 179.8762 -0.3906 179.9997 179.6972 0.0875 179.9978 -0.3789 -0.0076 179.6157 59.6916 -59.0005 -179.6574 -120.3035 121.0043 0.3474 179.9857 -0.0233 0.019 -179.9901 -179.9762 -0.0164 -0.0095 179.9504 -0.0237 -179.9999 179.9852 0.009 0.0047 179.9845 -179.9585 0.0212 0.019 -179.9899 179.9951 -0.0137 -0.0095 179.9994 -179.9893 0.0195 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 110 132 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 22 22 22 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= 4278 NPrTT= 22018 LenC2= 3962 LenP2D= 13836. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 8.13D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00189 0.00844 0.00954 0.01633 0.01739 0.01759 0.01983 0.02059 0.02156 0.02156 0.02156 0.02157 0.02157 0.02158 0.02164 0.02192 0.04620 0.07453 0.07937 0.14805 0.15568 0.15861 0.15998 0.16000 0.16002 0.16010 0.16150 0.16757 0.20058 0.21308 0.21935 0.22022 0.22595 0.23246 0.23611 0.25378 0.29241 0.34300 0.34419 0.34621 0.35170 0.35242 0.35275 0.35370 0.35438 0.36623 0.38493 0.40651 0.42232 0.43292 0.44801 0.45209 0.46370 0.46484 0.46492 0.50255 0.50825 0.52248 0.54220 0.86533 RFO step: Lambda=-5.82968281D-08. 1 2 0.00044062 0.00000016 0.00000026 0.00000023 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 2.80779 1.88036 2.39348 2.68493 2.62087 1.93791 2.71132 2.78603 2.68718 2.68517 2.66306 2.07434 2.66756 2.06310 2.67336 2.07072 2.67173 2.07110 2.06948 2.08324 2.09195 2.08056 1.80674 2.23115 2.05650 1.99467 1.98086 1.94895 2.07369 2.04431 2.15048 2.08839 2.09964 2.09100 2.09254 2.08177 2.08391 2.11749 2.21552 2.08717 1.97948 2.10016 2.08520 2.09783 2.11702 2.07478 2.09139 2.07939 2.10070 2.10309 1.91772 1.94435 1.86729 1.91334 1.90997 1.91048 2.14465 -1.73737 -3.12099 0.02444 -0.02698 3.11844 0.06698 -3.02548 -3.02844 0.16228 2.92196 -0.26478 0.57774 -2.60900 1.23402 -0.88989 -2.97729 -2.69155 1.46774 -0.61967 -3.13583 0.00707 0.00207 -3.13821 3.13449 -0.01273 -0.00318 3.13279 0.00040 -3.14112 3.14069 -0.00083 0.00188 -3.14133 -3.13398 0.00600 -0.00172 3.14122 3.13980 -0.00045 0.00058 3.14082 -3.13938 0.00086 0.00006 0.00002 -0.00005 0.00001 0.00007 -0.00001 -0.00002 0.00002 0.00000 0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00006 -0.00004 -0.00003 -0.00001 0.00003 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 -0.00002 -0.00005 0.00007 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00001 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 0.00016 -0.00006 0.00003 0.00001 -0.00003 0.00000 0.00001 -0.00002 -0.00003 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00005 0.00008 -0.00009 0.00002 0.00000 -0.00006 -0.00020 0.00000 -0.00003 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00005 -0.00005 -0.00008 -0.00004 0.00012 -0.00001 0.00003 -0.00002 -0.00003 0.00005 -0.00002 0.00003 -0.00001 -0.00002 -0.00001 -0.00009 0.00016 0.00001 -0.00001 -0.00005 0.00086 0.00048 -0.00013 -0.00009 0.00008 0.00012 0.00009 0.00029 -0.00011 0.00009 -0.00032 -0.00051 0.00001 -0.00018 0.00090 0.00096 0.00097 0.00061 0.00067 0.00068 0.00003 0.00003 -0.00001 -0.00001 -0.00002 0.00000 0.00002 0.00004 -0.00005 0.00002 -0.00005 0.00003 0.00003 -0.00001 0.00001 -0.00003 0.00009 0.00002 0.00002 -0.00005 -0.00008 -0.00001 -0.00004 0.00003 0.00009 0.00007 -0.00006 0.00002 0.00013 -0.00003 -0.00008 0.00009 0.00000 0.00001 0.00002 0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00012 0.00002 0.00001 -0.00005 0.00007 -0.00012 0.00005 -0.00003 0.00010 -0.00006 0.00004 0.00002 -0.00006 0.00003 0.00006 -0.00009 0.00000 -0.00006 0.00006 0.00002 -0.00004 0.00002 0.00002 -0.00002 0.00001 -0.00004 0.00001 0.00004 -0.00005 0.00005 -0.00016 0.00003 0.00009 0.00004 0.00062 0.00064 0.00008 0.00001 -0.00027 -0.00034 -0.00020 -0.00006 0.00014 0.00028 -0.00012 -0.00024 -0.00007 -0.00019 -0.00073 -0.00076 -0.00074 -0.00070 -0.00074 -0.00072 -0.00009 -0.00009 -0.00002 -0.00002 0.00010 0.00015 0.00003 0.00008 0.00003 -0.00003 0.00002 -0.00003 -0.00004 -0.00001 -0.00009 -0.00006 -0.00003 0.00001 0.00002 0.00006 0.00004 0.00000 0.00001 -0.00003 0.00024 0.00001 -0.00003 0.00002 0.00010 -0.00003 -0.00007 0.00006 -0.00003 0.00001 0.00002 0.00000 0.00003 -0.00002 -0.00001 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00006 0.00010 -0.00008 -0.00002 0.00008 -0.00018 -0.00016 -0.00003 0.00007 -0.00004 0.00002 0.00002 -0.00005 0.00003 0.00011 -0.00014 -0.00008 -0.00010 0.00017 0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00002 0.00000 0.00002 -0.00006 -0.00004 0.00000 0.00004 0.00007 -0.00001 0.00147 0.00112 -0.00005 -0.00008 -0.00019 -0.00023 -0.00011 0.00023 0.00003 0.00037 -0.00044 -0.00075 -0.00006 -0.00037 0.00018 0.00020 0.00023 -0.00009 -0.00007 -0.00004 -0.00006 -0.00006 -0.00003 -0.00003 0.00008 0.00015 0.00005 0.00011 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00008 -0.00009 0.00006 0.00003 0.00004 0.00001 -0.00004 -0.00001 -0.00003 0.00000 2.80803 1.88037 2.39345 2.68496 2.62097 1.93789 2.71125 2.78609 2.68716 2.68518 2.66308 2.07434 2.66758 2.06308 2.67335 2.07072 2.67175 2.07109 2.06948 2.08323 2.09196 2.08057 1.80667 2.23125 2.05642 1.99465 1.98093 1.94877 2.07353 2.04428 2.15055 2.08835 2.09967 2.09103 2.09249 2.08180 2.08402 2.11735 2.21543 2.08707 1.97965 2.10017 2.08519 2.09782 2.11700 2.07480 2.09138 2.07937 2.10070 2.10312 1.91766 1.94431 1.86729 1.91338 1.91004 1.91047 2.14612 -1.73625 -3.12103 0.02436 -0.02717 3.11822 0.06687 -3.02526 -3.02841 0.16265 2.92152 -0.26553 0.57769 -2.60936 1.23419 -0.88969 -2.97706 -2.69164 1.46767 -0.61971 -3.13589 0.00701 0.00204 -3.13824 3.13457 -0.01258 -0.00313 3.13290 0.00038 -3.14112 3.14066 -0.00084 0.00187 -3.14136 -3.13406 0.00590 -0.00166 3.14125 3.13984 -0.00044 0.00053 3.14081 -3.13942 0.00086 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000073 0.000018 0.002746 0.000441 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.755708e-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 1 1 2 3 3 3 4 4 5 5 6 6 7 7 9 9 10 10 11 12 12 12 4 22 8 5 8 13 8 12 6 7 9 14 10 15 11 16 11 17 18 19 20 21 1.4858 0.995 1.2666 1.4208 1.3869 1.0255 1.4348 1.4743 1.422 1.4209 1.4092 1.0977 1.4116 1.0917 1.4147 1.0958 1.4138 1.096 1.0951 1.1024 1.107 1.101 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 5 5 8 1 1 8 3 3 6 5 5 9 5 5 10 2 2 3 6 6 11 7 7 11 9 9 10 4 4 4 19 19 20 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 22 8 13 13 8 12 12 6 7 7 9 14 14 10 15 15 3 4 4 11 16 16 11 17 17 10 18 18 19 20 21 20 21 21 103.5183 127.8355 117.8287 114.286 113.4948 111.6668 118.8136 117.1301 123.2136 119.656 120.3006 119.8057 119.8937 119.2765 119.3994 121.3233 126.9399 119.586 113.4158 120.3302 119.4731 120.1967 121.2961 118.876 119.8278 119.1403 120.3612 120.4984 109.8771 111.4031 106.9877 109.6266 109.433 109.4624 -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 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 22 22 8 8 13 13 5 5 13 13 1 1 12 12 1 1 1 8 8 8 3 3 7 7 3 3 6 6 5 5 14 14 5 5 15 15 6 6 16 16 7 7 17 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 4 4 5 5 5 5 8 8 8 8 8 8 8 8 12 12 12 12 12 12 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 8 12 6 7 6 7 2 4 2 4 2 3 2 3 19 20 21 19 20 21 9 14 9 14 10 15 10 15 11 16 11 16 11 17 11 17 10 18 10 18 9 18 9 122.8793 -99.5441 -178.8194 1.4003 -1.5459 178.6737 3.8378 -173.3475 -173.5169 9.2978 167.4158 -15.171 33.1023 -149.4845 70.7039 -50.9867 -170.5864 -154.2142 84.0951 -35.5045 -179.6697 0.405 0.1188 -179.8065 179.5928 -0.7295 -0.1822 179.4955 0.0229 -179.9728 179.9481 -0.0476 0.1075 -179.9851 -179.5639 0.3435 -0.0986 179.9786 179.8971 -0.0258 0.0331 179.9558 -179.8735 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 156.09779999999995 AuxInfo=1/0/N:12,11,9,10,6,7,5,8,3,4,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1/rA:22OO1NNC3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;s1;s3;s5;s5;s2s3s4;s6;s7;s9s10;s4;s3;s6;s7;s9;s10;s11;s12;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.574496 0.000000 2.722249 2.339061 0.000000 1.401310 2.283906 2.331690 0.000000 4.094386 2.986663 1.395250 3.683265 0.000000 4.784972 4.366091 2.416266 4.722583 1.394947 0.000000 5.081438 2.839955 2.416466 4.335501 1.394856 2.415993 0.000000 2.454172 1.231183 1.406466 1.382274 2.527833 3.762713 2.978498 0.000000 6.171249 5.324553 3.690886 6.022372 2.416154 1.394867 2.789907 4.940411 0.000000 6.403876 4.165740 3.690982 5.723893 2.415991 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0.01160 0.19967 0.07897 -0.08791 -0.10822 0.15684 -0.09360 -0.04314 0.16007 0.09140 -0.14417 -0.02225 0.02056 0.00000 -0.19988 -0.02501 -0.03193 -0.40516 -0.03395 -0.05829 -0.10991 -0.15058 -0.09064 -0.07196 0.11383 0.06461 -0.15384 0.08035 0.03636 -0.15235 0.01134 -0.02153 0.01794 0.04364 -0.08484 0.02882 0.14036 -0.25755 0.24375 0.06547 0.08940 0.16695 0.22728 -0.11781 0.02138 0.12541 -0.35065 -1.26717 -0.45384 -0.34218 1.08040 -1.01507 -0.69865 -0.07817 0.11571 0.02609 0.26586 -0.01730 -0.14936 -0.09863 -0.02812 -0.17036 0.18760 0.09543 -0.00315 -0.04267 0.04796 0.03837 0.08501 -0.19777 0.06340 -0.01497 0.13621 -0.26112 -0.01795 -0.00269 0.00461 -0.00227 -0.00213 0.00001 -0.00793 0.00435 0.00854 0.00346 -0.03398 -0.01958 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.13248 0.85921 0.96388 0.93464 1.37385 0.92266 1.10682 0.51539 0.24914 0.31751 1.13243 0.85927 0.96842 0.84046 1.28957 1.03871 1.08776 0.43783 0.21164 0.40311 1.15904 0.83121 0.81694 0.73423 0.96780 0.99104 1.19237 0.13631 0.16790 0.49562 1.15916 0.83110 0.82719 0.66979 0.98059 0.79224 1.28964 0.11819 0.04111 0.45965 1.17434 0.81407 0.77011 0.24990 0.82601 0.96648 0.81207 -0.09350 -0.18660 0.19149 1.17428 0.81412 0.74670 0.52151 0.92631 0.92246 0.80812 0.11446 0.16004 0.26553 1.17429 0.81408 0.75130 0.52907 0.94590 0.93687 0.77368 0.04059 0.13772 0.23656 1.17439 0.81444 0.79162 0.08446 0.85349 0.87477 0.80710 0.06927 0.07129 0.15020 1.17438 0.81414 0.75703 0.49779 0.92545 0.93874 0.75921 0.02650 0.06986 0.24163 1.17439 0.81408 0.75606 0.52177 0.92931 0.94307 0.74886 -0.01244 0.11847 0.24647 1.17436 0.81417 0.75351 0.50867 0.94214 0.91602 0.77485 0.15393 -0.02923 0.25037 1.17420 0.81437 0.73690 0.67840 0.80959 0.94484 0.96007 0.10157 0.18533 0.19858 0.49515 0.19889 0.52019 0.25480 0.51153 0.18191 0.52069 0.25029 0.52084 0.24898 0.52082 0.24948 0.51779 0.27270 0.51404 0.23708 0.50435 0.21705 0.49672 0.14443 2.0554 2.8066 1.7121 3.8772 -55.6526 -68.1569 -72.5610 2.6528 5.5447 3.6556 9.8043 -2.7001 -7.1042 2.6528 5.5447 3.6556 19.2853 11.1124 -0.1763 -17.9983 -4.1915 16.0912 13.7644 2.5327 5.9669 11.3292 -2508.3693 -515.1387 -82.4119 -26.4150 45.3319 20.7914 10.0495 -0.2873 0.5531 -535.6933 -498.3716 -107.6186 34.9008 18.9908 13.2495 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.09779999999995 AuxInfo=1/0/N:12,11,9,10,6,7,5,8,3,4,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1/rA:22OO1NNC3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;s1;s3;s5;s5;s2s3s4;s6;s7;s9s10;s4;s3;s6;s7;s9;s10;s11;s12;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.610409 0.000000 2.603158 2.374676 0.000000 1.485817 2.336068 2.358733 0.000000 3.989663 3.022442 1.420805 3.732084 0.000000 4.610922 4.419448 2.425572 4.751725 1.421996 0.000000 5.071001 2.945187 2.499890 4.456415 1.420932 2.457769 0.000000 2.442532 1.266573 1.386905 1.434767 2.521828 3.754922 3.051419 0.000000 6.017643 5.418794 3.726892 6.081479 2.455627 1.409229 2.836128 4.966975 0.000000 6.371489 4.306412 3.769029 5.852202 2.444068 2.814842 1.411611 4.458256 2.438876 0.000000 6.785228 5.383071 4.260295 6.555080 2.841079 2.449641 2.462715 5.260832 1.414684 1.413818 0.000000 2.449235 2.859140 3.659512 1.474302 4.966611 6.064413 5.495152 2.504214 7.362412 6.902465 7.733851 0.000000 2.038553 3.222300 1.025500 2.416017 2.104926 2.573266 3.400348 2.035950 3.979227 4.548791 4.793902 3.765637 0.000000 4.245535 4.921377 2.634075 4.725912 2.186034 1.097694 3.452068 4.018706 2.175497 3.912535 3.442861 6.070109 2.331307 0.000000 5.083533 2.225194 2.745455 4.178510 2.175776 3.443890 1.091746 2.760677 3.927809 2.187901 3.456331 5.012501 3.758572 4.349540 0.000000 6.669821 6.452188 4.594105 6.916352 3.444767 2.169375 3.931877 5.904620 1.095776 3.436008 2.182073 8.228292 4.661985 2.495450 5.023528 0.000000 7.236085 4.732654 4.658667 6.559149 3.432697 3.910807 2.165189 5.134872 3.433863 1.095977 2.177496 7.489221 5.516159 5.008500 2.508591 4.345382 0.000000 7.871881 6.397072 5.355297 7.646578 3.936195 3.442776 3.453590 6.340154 2.183289 2.183973 1.095120 8.812597 5.869332 4.347945 4.361545 2.519355 2.514751 0.000000 2.790048 3.780364 4.471596 2.119920 5.828924 6.864056 6.416905 3.384822 8.197725 7.828226 8.630224 1.102403 4.444179 6.775065 5.942710 9.025954 8.426296 9.715791 0.000000 2.658351 3.390673 3.971927 2.142479 5.243164 6.250353 5.827548 2.996640 7.543185 7.197542 7.965484 1.107013 3.979752 6.197004 5.410934 8.365308 7.808648 9.034045 1.805711 0.000000 3.373585 2.421048 3.936967 2.081879 5.074102 6.325842 5.314358 2.592577 7.522443 6.698586 7.692710 1.100988 4.303479 6.513883 4.639091 8.472087 7.139438 8.738411 1.798637 1.802730 0.000000 0.995046 4.181081 3.191912 1.972046 4.532555 5.073538 5.626522 3.048859 6.468391 6.904681 7.278414 2.893589 2.588050 4.636246 5.648619 7.070121 7.775037 8.354295 2.891360 3.309872 3.815890 0.000000 2.4962345 0.4703192 0.3991189 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= 138 138 138 138 138 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 4278 NPrTT= 22018 LenC2= 3959 LenP2D= 13780. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 8.92D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 138 138 138 138 138 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -569.755347173292 -569.559632791347 0.195714381945 -569.926566096079 -0.366933304732 -570.009427829443 -0.082861733365 -570.029896676317 -0.020468846873 -570.033865552923 -0.003968876606 -570.034061858952 -0.000196306029 -570.034088211588 -0.000026352636 -570.034092682851 -0.000004471264 -570.034090408999 0.000002273852 -570.034090117312 0.000000291687 -570.034090589642 -0.000000472330 -570.034090600558 -0.000000010916 -570.034090616665 -0.000000016107 -570.034090617619 -0.000000000953 -570.034090617642 -0.000000000024 -570.034090617638 0.000000000005 -570.034090618 17 5.681435272424e+02 -2.680144819338e+03 8.677512540399e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50193999. IVT= 79074 IEndB= 79074 NGot= 939524096 MDV= 890731638 LenX= 890731638 LenY= 890711597 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.08650069e-01 1.10419381e+00 6.73607847e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.010018979 0.022684862 -0.012605104 0.000614296 -0.050100533 -0.000317530 0.019802022 0.014037180 0.001874422 0.009808922 -0.033410925 -0.005669569 0.013259820 -0.013685223 -0.000127327 -0.002451025 0.015269978 0.000293043 -0.011974067 -0.025589800 -0.000097335 -0.021332742 0.041714889 -0.001598062 -0.003856070 0.006577889 0.000028306 -0.003248900 -0.000768882 0.000029630 -0.017883027 -0.003181598 0.000041850 0.003091691 -0.001032577 -0.003526384 0.003659243 0.005345782 -0.002845152 0.003911185 0.006349150 -0.000184613 0.012106761 0.001373046 -0.000045139 -0.003571007 0.005436199 -0.000009991 -0.001149058 -0.006142597 -0.000036599 -0.006831682 -0.000641890 -0.000024523 0.008409063 -0.000857823 0.007212444 0.006558411 -0.000214232 -0.005210895 -0.004707313 -0.002982017 0.000046283 0.005802455 0.019819124 0.022772246 0.050100533 0.012729577 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -570.051579411555 -570.051587246493 -0.000007834938 -570.051586661865 0.000000584628 -570.051587381295 -0.000000719430 -570.051587389981 -0.000000008686 -570.051587396288 -0.000000006307 -570.051587396480 -0.000000000193 -570.051587396494 -0.000000000013 -570.051587396498 -0.000000000005 -570.051587396 9 5.673361116207e+02 -2.662571150776e+03 8.595542680414e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50193999. IVT= 79074 IEndB= 79074 NGot= 939524096 MDV= 890731638 LenX= 890731638 LenY= 890711597 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= 9870 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 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 -18.827389 -18.740344 -14.077111 -14.038945 -10.032341 -9.953742 -9.932716 -9.907070 -9.906208 -9.902252 -9.899262 -9.895475 -1.008691 -0.955978 -0.866314 -0.804900 -0.766540 -0.685038 -0.673333 -0.636566 -0.569860 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22.395334 22.542969 22.548990 22.560825 22.635666 22.678177 22.773235 31.443710 31.511016 41.423329 41.547740 29.119004 29.117685 22.048431 22.044387 15.958948 15.957414 15.957028 15.954958 15.956250 15.955942 15.956255 15.954634 2.367028 2.547211 2.116462 2.226672 1.558639 1.645042 1.604185 1.670807 1.623368 1.510736 1.842044 1.597299 1.370146 1.425909 1.439316 1.487395 1.480490 1.302448 1.634718 1.389694 1.440225 1.363444 2.008960 1.194742 1.447672 1.377437 2.320812 1.473270 1.361580 2.169832 2.147597 1.541939 1.923598 1.374563 2.593022 2.096988 1.759126 1.417368 1.805372 1.258635 1.731266 1.369342 1.166693 1.231265 1.663325 1.254065 1.339435 1.392260 1.203220 1.981624 1.171846 1.133926 1.230210 1.523326 1.271283 1.582073 1.671933 1.561418 1.494898 2.293125 1.651858 1.417135 2.026894 1.678668 1.761723 1.709740 1.513626 1.958814 1.580792 1.750692 2.138349 1.630361 2.400644 1.999102 1.708888 2.106339 3.217972 2.245748 2.236315 2.313933 2.074734 2.100737 2.652982 2.556701 2.251742 2.245735 2.418629 3.009356 2.600903 2.631456 2.624947 2.619818 2.787966 2.630933 2.959383 2.753298 2.881202 2.893871 2.830830 2.897436 2.729532 2.960422 2.901233 2.562586 2.768591 2.545158 2.691556 2.606744 2.577391 2.720541 3.296735 3.497264 3.674806 3.425532 4.827262 5.030546 57.409333 57.395796 57.393676 57.408411 57.406149 57.391719 57.396101 57.381134 80.070079 80.072482 105.850456 105.845631 5.673361116207D+02 PT1313.300S 2017-07-20T10:45:35.000+02:00 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 O O N N C C C C C C C C H H H H H H H H H H -0.375587 -0.269193 -0.492456 -0.168661 0.475630 -0.453542 -0.340063 0.308978 -0.204727 -0.240040 -0.258769 -0.603853 0.305964 0.225010 0.306561 0.229018 0.230187 0.229698 0.209514 0.248883 0.278596 0.358853 0.00000 -9.95374 -9.93272 -9.90707 -9.90621 -9.90225 -9.89926 -9.89547 -1.00869 -0.95598 -0.86631 -0.80490 -0.76654 -0.68504 -0.67333 -0.63657 -0.56986 -0.55482 -0.52571 -0.50550 -0.48817 -0.45284 -0.43321 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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 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 -18.82739 -18.74034 -14.07711 -14.03894 -10.03234 -9.95374 -9.93272 -9.90707 -9.90621 -9.90225 -9.89926 -9.89547 -1.00869 -0.95598 -0.86631 -0.80490 -0.76654 -0.68504 -0.67333 -0.63657 -0.56986 -0.55482 -0.52571 -0.50550 -0.48817 -0.45284 -0.43321 -0.42417 -0.39534 -0.38497 -0.37717 -0.37588 -0.37265 -0.36689 -0.34956 -0.32564 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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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.13253 0.85925 0.96178 0.94233 1.34733 0.88439 1.14228 0.52823 0.24564 0.39399 1.13251 0.85920 0.97231 0.85839 1.28854 1.01509 1.07890 0.44915 0.22348 0.40753 1.15907 0.83119 0.81923 0.74101 0.96380 1.00182 1.17345 0.13419 0.17321 0.48050 1.15958 0.83065 0.85513 0.75036 0.96086 0.73804 1.23742 0.10996 0.06206 0.44162 1.17441 0.81413 0.76747 0.29924 0.80733 0.95483 0.80443 -0.09842 -0.20350 0.19924 1.17434 0.81413 0.74736 0.54492 0.91855 0.91242 0.79621 0.11770 0.15047 0.26742 1.17435 0.81411 0.75142 0.54921 0.93390 0.92383 0.76859 0.04988 0.14151 0.23987 1.17447 0.81438 0.79400 0.14476 0.84563 0.86518 0.78836 0.07700 0.06066 0.16067 1.17442 0.81417 0.75681 0.51267 0.91661 0.93127 0.75461 0.02255 0.06949 0.24419 1.17443 0.81413 0.75613 0.53179 0.91639 0.93683 0.74746 -0.01576 0.10381 0.24780 1.17440 0.81420 0.75331 0.52695 0.93509 0.90483 0.76893 0.14911 -0.02068 0.25250 1.17426 0.81437 0.73782 0.69221 0.82078 0.93870 0.92960 0.11520 0.18405 0.19315 0.48303 0.18254 0.51576 0.26434 0.50641 0.19148 0.51623 0.25960 0.51589 0.25911 0.51585 0.25677 0.51299 0.26158 0.50817 0.25495 0.50134 0.22048 0.48052 0.14396 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 O O N N C C C C C C C C H H H H H H H H H H -0.437752 -0.285116 -0.477464 -0.145678 0.480847 -0.443522 -0.346672 0.274890 -0.196797 -0.212996 -0.258637 -0.600126 0.334430 0.219904 0.302109 0.224174 0.224997 0.227383 0.225434 0.236886 0.278178 0.375528 0.00000 6.73585079e-01 1.28288952e+00 3.18754691e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7121 3.2608 0.8102 3.7710 -53.6665 -67.3273 -73.4137 4.8857 3.5395 3.9555 11.1360 -2.5248 -8.6112 4.8857 3.5395 3.9555 25.2147 22.1576 -12.9176 -13.0445 6.6225 4.2809 12.6026 5.4953 2.9015 13.8637 -2441.9622 -526.4900 -96.7401 11.8488 13.6917 40.2045 13.8104 -45.9288 1.6573 -518.6160 -510.3135 -109.8723 39.6498 12.2454 16.7765 0 -570.0515874 4.214E-9 2.567E-5 8.2793627,-1.8771503,-6.4022125,3.6324106,2.6315303,2.9407995 C01 [X(C8H10N2O2)] 0.6735851 1.2828895 0.3187547 @ 0.000018028 0.000047967 -0.000026592 0.000013074 0.000052091 0.000009710 -0.000073175 0.000035096 0.000018107 -0.000078656 -0.000066440 0.000039353 0.000012357 0.000004662 0.000001271 0.000014282 -0.000011046 0.000002648 0.000011190 0.000013869 -0.000009447 0.000092814 -0.000055553 -0.000026959 -0.000008452 -0.000005131 0.000000135 -0.000001390 -0.000019386 0.000000275 -0.000013424 0.000007961 -0.000007670 0.000041372 -0.000010745 -0.000010953 -0.000002472 -0.000012801 -0.000012699 -0.000003813 0.000005576 -0.000000220 -0.000015931 -0.000008244 0.000003472 0.000000150 0.000004455 -0.000001627 -0.000000251 -0.000001221 -0.000004496 -0.000003327 0.000001518 -0.000004917 -0.000006178 0.000007980 0.000006855 -0.000004041 0.000004810 0.000001530 -0.000013298 -0.000002327 0.000002757 0.000021143 0.000006911 0.000019465 156.09779999999995 AuxInfo=1/0/N:12,11,9,10,6,7,5,8,3,4,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1/rA:22OO1NNC3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;s1;s3;s5;s5;s2s3s4;s6;s7;s9s10;s4;s3;s6;s7;s9;s10;s11;s12;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000147025 EM64L-G09RevD.01 20-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C8H10N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 156.09779999999995 0 1 AuxInfo=1/0/N:12,11,9,10,6,7,5,8,3,4,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1/rA:22OO1NNC3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;s1;s3;s5;s5;s2s3s4;s6;s7;s9s10;s4;s3;s6;s7;s9;s10;s11;s12;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11299.inp" -scrdir="/scratch/" chk=000147025-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 000147025 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 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 (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| 0.000091 0.000025 0.007610 0.002508 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.890127e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 665.6291348505 140 328 140 44 44 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 22 22 22 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 0 156.09779999999995 AuxInfo=1/0/N:12,11,9,10,6,7,5,8,3,4,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1/rA:22OO1NNC3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;s1;s3;s5;s5;s2s3s4;s6;s7;s9s10;s4;s3;s6;s7;s9;s10;s11;s12;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.610410 0.000000 2.603158 2.374676 0.000000 1.485818 2.336068 2.358733 0.000000 3.989663 3.022443 1.420805 3.732084 0.000000 4.610922 4.419448 2.425572 4.751725 1.421996 0.000000 5.071001 2.945187 2.499890 4.456415 1.420932 2.457770 0.000000 2.442533 1.266573 1.386905 1.434767 2.521829 3.754922 3.051419 0.000000 6.017643 5.418795 3.726893 6.081479 2.455626 1.409229 2.836128 4.966975 0.000000 6.371489 4.306413 3.769029 5.852202 2.444067 2.814841 1.411611 4.458256 2.438875 0.000000 6.785229 5.383072 4.260295 6.555080 2.841079 2.449641 2.462716 5.260832 1.414684 1.413818 0.000000 2.449235 2.859140 3.659512 1.474302 4.966611 6.064413 5.495151 2.504214 7.362412 6.902465 7.733851 0.000000 2.038553 3.222301 1.025500 2.416017 2.104926 2.573266 3.400348 2.035951 3.979227 4.548791 4.793902 3.765638 0.000000 4.245535 4.921378 2.634075 4.725912 2.186034 1.097695 3.452069 4.018706 2.175497 3.912534 3.442861 6.070110 2.331307 0.000000 5.083533 2.225194 2.745455 4.178510 2.175776 3.443890 1.091745 2.760677 3.927809 2.187900 3.456331 5.012502 3.758572 4.349540 0.000000 6.669821 6.452189 4.594105 6.916353 3.444767 2.169375 3.931878 5.904621 1.095777 3.436008 2.182073 8.228293 4.661985 2.495450 5.023528 0.000000 7.236085 4.732655 4.658667 6.559149 3.432697 3.910807 2.165190 5.134872 3.433863 1.095978 2.177496 7.489221 5.516159 5.008500 2.508591 4.345382 0.000000 7.871882 6.397072 5.355297 7.646578 3.936195 3.442776 3.453591 6.340154 2.183289 2.183973 1.095119 8.812597 5.869332 4.347945 4.361545 2.519355 2.514751 0.000000 2.790048 3.780363 4.471596 2.119920 5.828924 6.864056 6.416905 3.384821 8.197724 7.828225 8.630224 1.102403 4.444179 6.775065 5.942710 9.025954 8.426296 9.715791 0.000000 2.658351 3.390672 3.971926 2.142480 5.243164 6.250353 5.827547 2.996639 7.543185 7.197541 7.965484 1.107013 3.979752 6.197004 5.410933 8.365308 7.808647 9.034045 1.805711 0.000000 3.373585 2.421047 3.936967 2.081879 5.074102 6.325842 5.314358 2.592576 7.522443 6.698586 7.692710 1.100987 4.303479 6.513884 4.639091 8.472088 7.139439 8.738412 1.798636 1.802730 0.000000 0.995046 4.181082 3.191912 1.972046 4.532556 5.073538 5.626522 3.048860 6.468391 6.904681 7.278414 2.893590 2.588050 4.636246 5.648619 7.070121 7.775038 8.354296 2.891360 3.309873 3.815890 0.000000 C8H10N2O2 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 0 156.09779999999995 AuxInfo=1/0/N:12,11,9,10,6,7,5,8,3,4,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1/rA:22OO1NNC3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;s1;s3;s5;s5;s2s3s4;s6;s7;s9s10;s4;s3;s6;s7;s9;s10;s11;s12;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;; 2.4962337 0.4703191 0.3991188 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= 4278 NPrTT= 22018 LenC2= 3959 LenP2D= 13780. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 8.92D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 138 138 138 138 138 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -569.790510911745 -569.539622847927 0.250888063818 -569.925678231737 -0.386055383810 -570.014149246483 -0.088471014746 -570.044116275745 -0.029967029263 -570.051155547699 -0.007039271954 -570.051492120667 -0.000336572968 -570.051523470463 -0.000031349796 -570.051530064657 -0.000006594194 -570.051580358212 -0.000050293555 -570.051579276541 0.000001081670 -570.051580693692 -0.000001417151 -570.051580687262 0.000000006430 -570.051580716676 -0.000000029414 -570.051580719066 -0.000000002390 -570.051580719116 -0.000000000049 -570.051580719113 0.000000000003 -570.051580719 17 5.673361489635e+02 -2.662571130029e+03 8.595542654956e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=50194231. IVT= 79306 IEndB= 79306 NGot= 402653184 MDV= 353860494 LenX= 353860494 LenY= 353840453 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= 9870 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 402652820 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=50121546. 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 6.12D-15 1.45D-09 XBig12= 3.25D+02 1.36D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 6.12D-15 1.45D-09 XBig12= 8.34D+01 1.85D+00. 66 vectors produced by pass 2 Test12= 6.12D-15 1.45D-09 XBig12= 3.75D-01 9.80D-02. 66 vectors produced by pass 3 Test12= 6.12D-15 1.45D-09 XBig12= 1.03D-04 1.12D-03. 48 vectors produced by pass 4 Test12= 6.12D-15 1.45D-09 XBig12= 2.35D-08 1.93D-05. 6 vectors produced by pass 5 Test12= 6.12D-15 1.45D-09 XBig12= 2.63D-12 1.71D-07. 1 vectors produced by pass 6 Test12= 6.12D-15 1.45D-09 XBig12= 6.98D-16 2.46D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 319 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 112.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 171.453 -0.187 113.275 2.539 -0.104 51.439 281.771 -2.116 251.772 7.905 1.951 76.534 (Enter /mnt/data/applications/G09/g09/l716.exe) PT642.700S 2017-07-20T10:48:22.000+02:00 -18.82739 -18.74034 -14.07711 -14.03894 -10.03234 -9.95374 -9.93271 -9.90707 -9.90621 -9.90225 -9.89926 -9.89547 -1.00869 -0.95598 -0.86631 -0.80490 -0.76654 -0.68504 -0.67333 -0.63657 -0.56986 -0.55482 -0.52571 -0.50550 -0.48817 -0.45284 -0.43321 -0.42417 -0.39534 -0.38497 -0.37717 -0.37588 -0.37265 -0.36689 -0.34956 -0.32564 -0.31684 -0.30086 -0.28751 -0.26997 -0.22395 -0.22119 -0.21387 -0.19098 -0.04331 -0.03468 -0.02088 0.01234 0.03788 0.08148 0.08765 0.10331 0.10863 0.12336 0.13508 0.14135 0.15636 0.16285 0.17115 0.17156 0.18212 0.19820 0.22388 0.22619 0.23239 0.25632 0.27206 0.27262 0.28883 0.29374 0.30408 0.31208 0.33359 0.33446 0.34126 0.35862 0.36320 0.36815 0.38718 0.39039 0.39835 0.40669 0.42407 0.42965 0.44077 0.46928 0.47636 0.48810 0.50805 0.52798 0.54440 0.56726 0.58945 0.60459 0.61413 0.62967 0.64598 0.65821 0.66516 0.70966 0.73868 0.76949 0.80845 0.81786 0.83886 0.86430 0.87195 0.88248 0.90538 0.91467 0.93454 0.96154 0.98913 1.01221 1.03213 1.06971 1.09072 1.10947 1.13727 1.14494 1.19911 1.27956 1.33969 1.35118 1.43603 1.49220 1.60542 1.69708 22.28624 22.39533 22.54297 22.54899 22.56082 22.63567 22.67818 22.77323 31.44371 31.51102 41.42333 41.54774 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 O O N N C C C C C C C C H H H H H H H H H H -0.437754 -0.285130 -0.477449 -0.145678 0.480845 -0.443468 -0.346718 0.274903 -0.196807 -0.212984 -0.258643 -0.600118 0.334423 0.219895 0.302110 0.224182 0.224990 0.227388 0.225433 0.236881 0.278175 0.375526 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O N N C C C C C C C C -0.062228 -0.285130 -0.143026 -0.145678 0.480845 -0.223573 -0.044608 0.274903 0.027375 0.012006 -0.031255 0.140370 0.00000 -6.93302419e-01 1.28400794e+00 -2.67685418e-01 1.71452976e+02 -1.86635332e-01 1.13274807e+02 2.53939412e+00 -1.03836570e-01 5.14392146e+01 -10.2900 -6.6231 -5.0486 0.0006 0.0006 0.0007 49.6733 61.2120 108.5848 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 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