Gaussian 09 GINC-KIMIK2068 CBGUSER 000149194 EM64L-G09RevD.01 31-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 177.09880319999996 0 1 AuxInfo=1/0/N:11,9,13,10,12,1,6,7,8,4,3,2,5/CRV:1.3,2.3,3.3,4.3,5.3,10.2,11.2,12.2/rA:21FN2N2N2NNNNC3C3C3C3C3HHHHHHHH/rB:;;;;;;s5;s2s3;s4s6;s4s9;s2s5s7;s1s3s10;s11;s5;s7;s7;s6;s6;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18074.inp" -scrdir="/scratch/" chk=000149194.chk nprocshared=4 mem=3GB #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 000149194 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 19 14 14 14 14 14 14 14 12 12 12 12 12 1 1 1 1 1 1 1 1 18.9984033 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 2 2 2 2 2 2 2 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 10 11 13 9 12 9 13 10 11 8 12 15 10 18 19 12 16 17 20 21 11 13 14 1.3417 1.4048 1.3109 1.3436 1.3479 1.3478 1.3479 1.3801 1.3839 1.0149 1.4127 1.0124 1.0125 1.3818 1.014 1.0143 1.019 1.0193 1.3726 1.3776 1.0835 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 10 8 8 12 10 10 18 12 12 16 5 5 20 2 2 3 4 4 6 4 4 9 2 2 5 1 1 3 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 12 13 11 12 15 15 18 19 19 16 17 17 20 21 21 3 11 11 6 13 13 9 14 14 5 7 7 3 10 10 118.9737 115.7151 116.0609 118.9862 118.0978 121.1458 117.2551 118.4566 118.3939 122.1528 121.04 116.8069 108.4849 108.499 106.0112 116.5364 120.814 122.6494 119.4931 121.964 118.5428 121.644 115.7383 122.6178 122.93 126.3335 110.7353 117.7867 120.2466 121.9667 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 9 9 13 13 9 9 11 11 10 10 12 12 15 15 8 8 15 15 18 18 19 19 16 16 17 17 2 2 3 3 4 4 6 6 2 2 2 2 3 3 3 3 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 9 9 12 12 9 9 13 13 10 10 11 11 8 8 8 8 12 12 12 12 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 3 11 5 7 2 11 1 10 6 13 9 14 20 21 20 21 2 7 2 7 4 13 4 13 2 5 2 5 4 14 4 14 1 3 1 3 -89.8714 89.9938 179.8427 0.2634 179.8788 0.0163 -179.893 -0.0102 179.9521 -0.0056 0.0115 -179.9766 -155.1311 90.1274 39.839 -74.9025 10.6884 -169.674 175.247 -5.1153 -0.4602 179.4989 -153.0369 26.9222 0.0612 -179.5612 179.8375 0.215 -179.8746 0.1126 -0.0178 179.9694 179.8853 0.0054 -0.0727 -179.9527 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 97 126 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 21 21 21 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= 4465 NPrTT= 23302 LenC2= 4070 LenP2D= 14159. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 1.51D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00431 0.01340 0.01454 0.01575 0.01685 0.01794 0.01914 0.02089 0.02243 0.02306 0.02374 0.02399 0.02427 0.02453 0.02698 0.03809 0.04267 0.09345 0.14261 0.15911 0.15923 0.16001 0.16137 0.16281 0.16664 0.17333 0.22052 0.22872 0.23650 0.24927 0.24960 0.25179 0.25397 0.25797 0.28261 0.35599 0.40409 0.42484 0.43669 0.44544 0.45116 0.45272 0.45495 0.45609 0.45782 0.46266 0.47654 0.48690 0.50540 0.51127 0.52058 0.54726 0.55022 0.56046 0.59656 0.60591 0.91389 RFO step: Lambda=-6.80835818D-07. 1 2 3 0.00152839 0.00000272 0.00000000 0.00000424 0.00000375 0.00000375 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 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 2.68830 2.61464 2.52503 2.64241 2.50021 2.59175 2.56247 2.67451 2.63624 1.92500 2.61103 1.92143 1.91907 2.60680 1.95562 1.92310 1.94751 1.94866 2.70543 2.68527 2.06475 2.14814 2.06798 2.06960 2.14818 2.01535 2.11463 2.06489 2.10875 2.10954 2.00768 2.13982 2.13479 1.91898 1.91929 1.90461 2.15369 2.08679 2.04271 2.08297 2.05502 2.14520 2.15392 2.04990 2.07937 2.04655 2.19449 2.04215 2.04981 2.05622 2.17715 0.01473 -3.12962 3.13277 -0.01151 3.14034 0.00144 -3.14072 -0.00022 -3.14103 0.00089 0.00037 -3.14113 -1.13409 0.96346 2.11405 -2.07158 0.00993 -3.12921 3.03909 -0.10005 -0.00424 3.13701 -3.14080 0.00045 -0.00094 3.13797 3.09600 -0.04827 -3.14058 0.00092 -0.00157 3.13993 3.13949 -0.00101 -0.00176 3.14092 -0.00022 0.00011 -0.00012 0.00003 0.00020 -0.00005 0.00013 0.00003 0.00008 0.00003 0.00001 0.00000 0.00001 0.00005 -0.00025 0.00002 0.00005 0.00005 -0.00003 0.00004 -0.00001 -0.00008 -0.00010 -0.00003 -0.00003 0.00006 -0.00003 0.00000 0.00000 0.00001 0.00006 0.00003 -0.00009 0.00002 -0.00001 0.00006 0.00000 -0.00009 0.00009 -0.00001 0.00006 -0.00004 -0.00001 -0.00002 0.00003 0.00005 0.00005 -0.00010 -0.00007 0.00008 0.00000 0.00003 0.00001 -0.00004 0.00002 -0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00007 0.00001 -0.00005 0.00003 0.00006 0.00001 0.00004 -0.00001 0.00003 0.00004 0.00000 0.00000 -0.00002 0.00003 -0.00001 0.00004 0.00003 0.00002 0.00001 0.00000 0.00003 0.00001 0.00002 0.00001 0.00015 0.00013 0.00018 0.00017 0.00034 0.00000 0.00010 -0.00014 0.00021 0.00010 0.00023 -0.00002 0.00002 0.00004 -0.00025 0.00009 0.00044 0.00043 -0.00010 -0.00012 -0.00002 0.00001 -0.00016 0.00001 -0.00008 0.00016 -0.00017 0.00010 -0.00010 -0.00002 0.00041 -0.00018 -0.00025 0.00008 0.00015 0.00040 -0.00010 -0.00003 0.00013 0.00003 0.00009 -0.00012 -0.00005 -0.00008 0.00013 0.00033 -0.00004 -0.00030 -0.00011 0.00013 -0.00002 0.00011 0.00047 -0.00018 0.00068 0.00020 -0.00014 0.00047 0.00006 -0.00030 0.00001 -0.00010 -0.00004 -0.00186 -0.00121 -0.00091 -0.00026 0.00185 0.00107 0.00087 0.00008 0.00114 0.00082 0.00011 -0.00021 -0.00013 0.00073 0.00072 0.00157 -0.00016 -0.00022 0.00016 0.00010 -0.00040 0.00001 -0.00008 0.00033 -0.00042 0.00024 -0.00025 0.00003 0.00023 -0.00013 0.00018 0.00005 0.00004 0.00001 -0.00009 0.00001 0.00002 0.00005 -0.00038 -0.00001 -0.00015 -0.00014 -0.00002 0.00008 -0.00002 -0.00024 -0.00038 -0.00021 -0.00008 0.00022 -0.00032 -0.00002 -0.00004 0.00007 0.00016 0.00024 -0.00033 0.00015 0.00001 0.00022 0.00012 -0.00043 0.00031 -0.00008 0.00021 -0.00014 -0.00001 -0.00015 0.00016 -0.00024 0.00037 -0.00013 -0.00036 0.00029 0.00008 0.00006 -0.00079 -0.00046 -0.00025 -0.00076 0.00008 -0.00149 -0.00040 0.00063 -0.00007 -0.00024 0.00004 -0.00328 -0.00291 -0.00147 -0.00110 0.00230 0.00211 0.00042 0.00023 0.00133 0.00206 -0.00032 0.00042 -0.00014 0.00007 0.00176 0.00197 0.00104 0.00076 0.00024 -0.00004 0.00150 0.00041 0.00077 -0.00032 -0.00027 0.00037 -0.00007 0.00020 0.00057 -0.00012 0.00028 -0.00008 0.00025 0.00011 0.00014 -0.00001 0.00004 0.00009 -0.00064 0.00009 0.00030 0.00029 -0.00012 -0.00004 -0.00003 -0.00023 -0.00053 -0.00020 -0.00016 0.00038 -0.00049 0.00009 -0.00014 0.00006 0.00059 0.00008 -0.00056 0.00023 0.00017 0.00062 0.00002 -0.00046 0.00044 -0.00004 0.00030 -0.00026 -0.00006 -0.00023 0.00029 0.00010 0.00033 -0.00043 -0.00048 0.00041 0.00006 0.00018 -0.00032 -0.00064 0.00043 -0.00055 -0.00006 -0.00103 -0.00034 0.00033 -0.00007 -0.00033 0.00000 -0.00514 -0.00412 -0.00238 -0.00136 0.00415 0.00317 0.00128 0.00031 0.00247 0.00288 -0.00021 0.00021 -0.00027 0.00080 0.00248 0.00354 0.00087 0.00053 0.00041 0.00007 0.00111 0.00042 0.00069 0.00001 2.68803 2.61500 2.52496 2.64261 2.50077 2.59163 2.56276 2.67443 2.63649 1.92511 2.61117 1.92142 1.91910 2.60689 1.95498 1.92319 1.94781 1.94895 2.70531 2.68523 2.06472 2.14791 2.06745 2.06940 2.14802 2.01573 2.11415 2.06497 2.10861 2.10960 2.00827 2.13990 2.13423 1.91921 1.91946 1.90523 2.15371 2.08633 2.04314 2.08293 2.05531 2.14494 2.15386 2.04967 2.07966 2.04664 2.19482 2.04172 2.04934 2.05664 2.17721 0.01490 -3.12995 3.13213 -0.01108 3.13978 0.00137 3.14144 -0.00056 -3.14070 0.00082 0.00004 -3.14112 -1.13923 0.95934 2.11168 -2.07294 0.01408 -3.12604 3.04037 -0.09975 -0.00177 3.13989 -3.14101 0.00066 -0.00121 3.13877 3.09848 -0.04473 -3.13971 0.00145 -0.00116 3.13999 3.14060 -0.00059 -0.00107 3.14093 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000250 0.000062 0.005840 0.001529 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.054219e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 10 11 13 9 12 9 13 10 11 8 12 15 10 18 19 12 16 17 20 21 11 13 14 1.4226 1.3836 1.3362 1.3983 1.3231 1.3715 1.356 1.4153 1.395 1.0187 1.3817 1.0168 1.0155 1.3795 1.0349 1.0177 1.0306 1.0312 1.4317 1.421 1.0926 -DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-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 = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 9 9 10 8 8 12 10 10 18 12 12 16 5 5 20 2 2 3 4 4 6 4 4 9 2 2 5 1 1 3 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 12 13 11 12 15 15 18 19 19 16 17 17 20 21 21 3 11 11 6 13 13 9 14 14 5 7 7 3 10 10 123.0791 118.4865 118.5793 123.0814 115.4712 121.1597 118.3093 120.8224 120.8677 115.0314 122.6025 122.3145 109.9495 109.9672 109.1259 123.3973 119.564 117.0385 119.3454 117.7438 122.9109 123.4106 117.4504 119.139 117.2585 125.735 117.0063 117.4457 117.813 124.7413 -DE/DX = -0.0001|-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 = 0.0001|-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 = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 12 12 9 9 13 13 9 9 11 11 10 10 12 12 15 15 8 8 15 15 18 18 19 19 16 16 17 17 2 2 3 3 4 4 6 2 2 2 2 3 3 3 3 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 9 9 12 12 9 9 13 13 10 10 11 11 8 8 8 8 12 12 12 12 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 3 11 5 7 2 11 1 10 6 13 9 14 20 21 20 21 2 7 2 7 4 13 4 13 2 5 2 5 4 14 4 14 1 3 1 0.8438 -179.3142 179.4944 -0.6596 179.928 0.0823 180.05 -0.0126 -179.9678 0.0509 0.0212 -179.9734 -64.9784 55.2023 121.1264 -118.6929 0.5691 -179.2906 174.1271 -5.7326 -0.2429 179.7374 -179.9543 0.026 -0.0539 179.7925 177.3877 -2.7659 -179.9419 0.0526 -0.09 179.9045 179.8795 -0.0577 -0.1011 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 177.09880319999996 AuxInfo=1/0/N:11,9,13,10,12,1,6,7,8,4,3,2,5/CRV:1.3,2.3,3.3,4.3,5.3,10.2,11.2,12.2/rA:21FN2N2N2NNNNC3C3C3C3C3HHHHHHHH/rB:;;;;;;s5;s2s3;s4s6;s4s9;s2s5s7;s1s3s10;s11;s5;s7;s7;s6;s6;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 4.640505 0.000000 2.302822 2.337781 0.000000 3.599690 3.657545 2.804695 0.000000 6.573080 2.367699 4.374890 5.737171 0.000000 2.729674 5.476951 3.652051 2.384818 7.593230 0.000000 5.262793 2.402927 3.383156 4.421612 2.275618 6.029926 0.000000 7.235859 2.775674 4.977983 6.298514 1.380060 8.247178 3.557784 0.000000 3.504700 1.404785 1.343606 2.375327 3.639009 4.072314 2.812442 4.176925 0.000000 2.357957 4.065271 2.383369 1.347850 6.205422 1.412720 4.769179 6.834732 2.660489 0.000000 4.011225 2.415169 2.383139 1.347872 4.465836 3.591919 3.444150 4.968130 1.372631 2.286860 0.000000 5.320088 1.310895 3.118323 4.413474 1.383895 6.216916 1.381752 2.381336 2.340078 4.836919 3.198169 0.000000 1.341710 3.555272 1.347851 2.383339 5.633928 2.398597 4.331779 6.276894 2.278932 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0.07237 -0.02877 0.00220 -0.01408 0.07526 0.02672 -0.03800 -0.02606 -0.04974 -0.11271 -0.01980 0.00104 0.00198 -0.33904 0.18810 -0.61288 0.01725 0.89947 -0.00938 0.13089 -0.05472 0.68714 -1.19432 -0.46112 -0.17873 -0.55178 -0.13749 -0.23935 0.11319 -0.00508 -0.19506 -0.10314 -0.07487 0.09645 -0.39891 -0.16108 0.02833 -0.06569 0.01278 -0.19514 -0.16284 0.04730 -0.09375 -0.09838 0.14911 -0.22998 -0.22593 0.09677 0.08811 0.10875 0.27722 0.07187 -0.18260 0.04311 0.24429 -0.31441 0.89707 0.32455 -0.49552 -0.05989 0.00440 0.11305 0.00995 0.18859 0.16400 0.06916 -0.22945 0.30144 0.29155 0.03565 0.03647 0.32149 -0.45187 -0.37038 -0.70978 1.68541 0.69493 -0.28140 -0.38369 -0.19184 0.11842 -0.37331 0.09009 -0.16640 -0.21683 -0.00761 0.07217 0.05377 0.27487 0.02903 0.20776 -0.28787 0.12840 0.15086 0.03001 -0.01535 -0.02268 -0.01543 0.01215 -0.00113 0.00287 -0.07859 0.02132 0.03553 0.04219 0.00058 0.00434 -0.00248 -0.00218 1 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 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 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 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 1.13094 0.86133 1.02690 0.89990 1.33557 1.21548 1.38931 0.42618 0.36820 0.49212 1.15950 0.83062 0.85975 0.73464 0.91691 1.02323 1.05645 -0.07334 0.31379 0.25525 1.15971 0.83032 0.88815 0.73098 0.96783 1.12074 0.85958 -0.09663 0.20866 0.27292 1.15971 0.83037 0.88812 0.71887 0.97962 1.10323 0.86053 -0.03398 0.19818 0.28127 1.15901 0.83135 0.81978 0.68251 0.95050 1.27267 0.91353 0.16178 0.51779 0.10394 1.15910 0.83132 0.81937 0.75547 0.95721 0.99931 1.18328 0.21800 0.18577 0.52509 1.15901 0.83143 0.81605 0.71714 0.99220 1.23129 0.94883 0.23182 0.56600 0.16809 1.15947 0.83087 0.86320 0.79051 1.04854 0.98912 0.99431 0.28513 0.17084 0.31280 1.17427 0.81413 0.77059 0.32184 0.88401 0.90733 0.82436 -0.11727 0.12460 0.24533 1.17427 0.81432 0.77086 0.24456 0.85254 0.90906 0.84440 -0.04640 0.17791 0.20704 1.17430 0.81415 0.76615 0.45709 0.87524 0.96540 0.79858 0.15975 0.20962 0.21503 1.17442 0.81453 0.78129 0.17512 0.86335 0.81303 0.86120 -0.02179 0.16299 0.11469 1.17425 0.81422 0.77857 0.21713 0.87627 0.80258 0.88313 0.12369 0.11807 0.19114 0.51772 0.21439 0.50420 0.22027 0.49021 0.16442 0.49784 0.20726 0.49366 0.19127 0.49531 0.19020 0.51110 0.21553 0.51150 0.21987 4.0123 -2.1255 -5.7652 7.3385 -35.2210 -82.2669 -71.3901 -2.0769 -4.9118 -2.8273 27.7383 -19.3076 -8.4308 -2.0769 -4.9118 -2.8273 107.2823 -0.6767 -18.3948 6.3146 -11.9827 -43.1782 2.6747 5.1591 4.7144 -5.5853 -1713.6819 -458.4347 -244.4611 20.7434 80.7217 -20.8703 -2.2609 -66.1297 -4.3400 -554.9913 -498.8542 -125.1421 -18.5780 13.6186 -8.4880 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 177.09880319999996 AuxInfo=1/0/N:11,9,13,10,12,1,6,7,8,4,3,2,5/CRV:1.3,2.3,3.3,4.3,5.3,10.2,11.2,12.2/rA:21FN2N2N2NNNNC3C3C3C3C3HHHHHHHH/rB:;;;;;;s5;s2s3;s4s6;s4s9;s2s5s7;s1s3s10;s11;s5;s7;s7;s6;s6;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 4.796429 0.000000 2.347171 2.449386 0.000000 3.677898 3.693133 2.816260 0.000000 6.477305 2.332169 4.274661 6.022445 0.000000 2.837171 5.563779 3.689078 2.376437 7.773226 0.000000 4.466237 2.416882 2.686621 5.243980 2.365742 6.370191 0.000000 7.443526 2.779557 5.127248 6.297545 1.415292 8.323491 3.692922 0.000000 3.634138 1.383605 1.398302 2.454852 3.634807 4.182075 2.897312 4.158458 0.000000 2.435022 4.182145 2.431548 1.371495 6.400826 1.381697 5.110756 6.944487 2.800425 0.000000 4.104823 2.432832 2.413493 1.356003 4.758432 3.607263 4.326252 4.950407 1.431653 2.345007 0.000000 5.090607 1.336188 2.883021 4.841315 1.395040 6.435371 1.379458 2.470739 2.391204 5.076420 3.679766 0.000000 1.422585 3.628005 1.323052 2.390539 5.589161 2.462076 3.941371 6.378000 2.338902 1.420986 2.682501 4.201317 0.000000 5.197438 2.658047 3.405246 2.097269 4.817885 4.471707 4.908478 4.689457 2.183302 3.324953 1.092620 3.993719 3.775110 0.000000 6.978765 3.263800 4.922874 6.918664 1.018668 8.535753 2.575530 2.069004 4.485688 7.182968 5.695171 2.110551 6.244995 5.815556 0.000000 3.438209 2.601865 1.880830 4.637230 3.280453 5.483216 1.034870 4.507280 2.542774 4.294750 3.937283 2.044971 3.024516 4.709643 3.598546 0.000000 5.156328 3.332165 3.626086 6.251848 2.590600 7.275031 1.017662 4.005002 3.913658 6.057150 5.341331 2.109816 4.820037 5.895540 2.385639 1.797928 0.000000 3.853162 6.105088 4.495204 2.553743 8.388904 1.016779 7.177853 8.802209 4.754677 2.067704 3.902120 7.100855 3.362805 4.580922 9.210333 6.343561 8.117759 0.000000 2.520553 6.152837 4.012939 3.301710 8.250742 1.015526 6.609625 8.932369 4.777452 2.092431 4.432334 6.874212 2.693280 5.370872 8.935314 5.646821 7.438460 1.767672 0.000000 7.494067 2.814922 5.175734 6.085458 2.015055 8.178243 4.047665 1.030578 4.111947 6.818031 4.747798 2.782006 6.364650 4.393366 2.750876 4.766185 4.449484 8.599828 8.833096 0.000000 7.397141 2.701478 5.074658 5.960170 2.015721 8.060398 4.005519 1.031186 3.996151 6.700104 4.620525 2.721737 6.257959 4.262687 2.739574 4.702521 4.452183 8.477408 8.720016 1.679828 0.000000 1.9122168 0.4074239 0.3365025 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= 142 142 142 142 142 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 4465 NPrTT= 23302 LenC2= 4069 LenP2D= 14107. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 1.49D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 141 141 141 141 142 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -677.319557906566 -677.382761489553 -0.063203582987 -677.427011089001 -0.044249599448 -676.970814952750 0.456196136252 -677.511108046250 -0.540293093500 -677.545414354343 -0.034306308093 -677.548378750539 -0.002964396197 -677.548571632800 -0.000192882261 -677.548581080764 -0.000009447964 -677.548584406346 -0.000003325582 -677.548628573566 -0.000044167220 -677.548628675463 -0.000000101897 -677.548628705276 -0.000000029813 -677.548628788364 -0.000000083088 -677.548628803617 -0.000000015253 -677.548628803804 -0.000000000187 -677.548628803829 -0.000000000025 -677.548628803832 -0.000000000004 -677.548628804 18 6.754434961407e+02 -3.159615763128e+03 1.020527704984e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255026. IVT= 84292 IEndB= 84292 NGot= 402653184 MDV= 344986347 LenX= 344986347 LenY= 344964590 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.57854118e+00 -8.36251349e-01 -2.26818810e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 9 7 7 7 7 7 7 7 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.026408928 0.038282785 -0.002951817 0.008560820 -0.006716009 -0.001487915 -0.036352596 0.023483825 -0.005307956 -0.005981631 -0.010267636 -0.001031138 -0.006842559 0.006384700 -0.007797547 0.014409641 -0.003251673 0.000545582 -0.007725329 -0.001789642 -0.018701089 0.023150542 -0.005909611 0.016163862 0.052900673 0.020313877 0.005214137 -0.056887994 -0.018444065 -0.011939665 -0.015309900 -0.037813243 -0.001209609 -0.004550337 0.005888771 0.003878835 0.061795643 -0.004922107 0.012898584 0.006268955 -0.003070200 0.001512354 -0.002231582 -0.001392246 -0.011722969 -0.001976231 0.001354946 0.003623861 0.000757789 0.000734437 -0.002632903 -0.001198244 -0.005362611 -0.000705549 -0.004114573 0.004515134 0.001801712 0.003521805 0.014434827 0.009190173 -0.001785964 -0.016454258 0.010659059 0.061795643 0.017654739 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -677.606053806292 -677.606079637916 -0.000025831624 -677.606079187745 0.000000450171 -677.606079876333 -0.000000688588 -677.606079936749 -0.000000060416 -677.606079949600 -0.000000012851 -677.606079950346 -0.000000000746 -677.606079950422 -0.000000000077 -677.606079950454 -0.000000000031 -677.606079950450 0.000000000004 -677.606079950 10 6.746704587965e+02 -3.140639440252e+03 1.011489537828e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255026. IVT= 84292 IEndB= 84292 NGot= 402653184 MDV= 344986347 LenX= 344986347 LenY= 344964590 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= 10731 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 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 -24.278758 -14.047807 -14.019366 -14.017629 -14.017352 -14.013058 -14.009336 -13.976102 -10.014794 -10.013926 -9.988789 -9.972874 -9.934530 -1.105044 -0.934077 -0.914836 -0.872295 -0.849815 -0.814717 -0.801899 -0.725815 -0.685933 -0.618716 -0.598500 -0.558189 -0.524793 -0.509494 -0.497656 -0.480603 -0.468864 -0.457262 -0.451120 -0.439257 -0.424855 -0.418835 -0.384303 -0.370785 -0.350628 -0.341370 -0.314886 -0.271479 -0.260535 -0.234218 -0.225458 -0.222206 -0.216417 -0.206318 -0.166462 -0.072759 -0.042230 0.029708 0.035965 0.045028 0.064783 0.077676 0.093522 0.099634 0.107335 0.116044 0.143670 0.147954 0.163683 0.170534 0.188681 0.193264 0.220715 0.248035 0.250199 0.252036 0.267529 0.290918 0.300697 0.312767 0.325533 0.335439 0.340152 0.351626 0.364203 0.367901 0.383107 0.387948 0.407017 0.422482 0.425443 0.431291 0.441748 0.464782 0.468970 0.480114 0.488409 0.499072 0.502038 0.520019 0.552002 0.555013 0.576252 0.587653 0.590031 0.631445 0.648731 0.661656 0.674088 0.699648 0.730732 0.742781 0.776690 0.786021 0.828113 0.868204 0.878969 0.881212 0.914310 0.917367 0.928474 0.941716 0.950994 0.963022 0.998233 1.004095 1.034252 1.046631 1.080583 1.134985 1.179707 1.231667 1.287004 1.340543 1.395676 1.424909 1.455684 1.483758 1.541029 1.910106 22.299641 22.383207 22.433636 22.587978 22.625935 31.398893 31.452664 31.459787 31.486998 31.513802 31.545827 31.579850 52.974867 37.168112 22.047509 22.044983 22.046528 22.050456 22.045704 22.046422 22.045806 15.956873 15.959725 15.957122 15.957694 15.954844 3.644255 1.892493 1.885325 1.962333 2.017915 2.090138 2.054015 2.013893 1.931393 1.819380 1.847703 1.854202 1.460397 1.598674 1.553178 1.722834 2.332774 1.306531 1.620071 1.674882 1.832242 1.553689 1.582477 1.595407 1.934226 3.112929 1.445164 1.789761 1.984538 1.688675 1.819549 1.822798 1.909277 1.931531 1.768802 1.952617 1.803698 2.155865 2.126610 1.999237 1.433213 1.920838 1.588979 2.289900 1.457325 1.750171 1.455170 1.365219 1.924093 1.628085 2.280226 1.933733 2.233915 1.362950 1.606852 1.355429 1.340084 1.270840 1.449464 1.593106 1.340291 1.577667 1.878265 2.522442 2.147451 1.428138 1.823268 2.597269 2.724903 2.066820 1.664195 2.250564 2.681501 2.317869 1.966879 2.507518 2.586525 2.498055 2.227734 1.892755 2.616022 3.297582 1.982855 2.961367 2.089346 1.953436 2.200401 2.160668 2.298352 2.200546 2.493514 2.635463 2.655275 2.499008 2.876290 2.945794 2.836198 2.816603 2.903462 3.277517 3.020296 2.766817 2.882217 3.206348 3.074148 2.709471 2.812295 2.781582 2.745440 2.601524 3.049845 2.963491 3.455938 3.725042 3.491112 3.903189 3.619577 3.872843 4.127504 6.409757 57.406548 57.406926 57.400534 57.391384 57.390375 80.091135 80.069186 80.061290 80.068238 80.071806 80.068569 80.069455 135.435987 6.746704587965D+02 PT1588.900S 2017-07-31T00:25:56.000+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 F N N N N N N N C C C C C H H H H H H H H -0.145948 -0.076804 0.057759 0.014084 -0.412858 -0.633919 -0.661861 -0.444771 0.050818 0.051437 -0.435314 0.261170 0.020954 0.267892 0.275533 0.345370 0.294896 0.315072 0.314494 0.273374 0.268625 0.00000 -14.01306 -14.00934 -13.97610 -10.01479 -10.01393 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1.48376 1.54103 1.91011 22.29964 22.38321 22.43364 22.58798 22.62594 31.39889 31.45266 31.45979 31.48700 31.51380 31.54583 31.57985 52.97487 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 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 -24.27876 -14.04781 -14.01937 -14.01763 -14.01735 -14.01306 -14.00934 -13.97610 -10.01479 -10.01393 -9.98879 -9.97287 -9.93453 -1.10504 -0.93408 -0.91484 -0.87229 -0.84982 -0.81472 -0.80190 -0.72581 -0.68593 -0.61872 -0.59850 -0.55819 -0.52479 -0.50949 -0.49766 -0.48060 -0.46886 -0.45726 -0.45112 -0.43926 -0.42486 -0.41884 -0.38430 -0.37078 -0.35063 -0.34137 -0.31489 -0.27148 -0.26054 -0.23422 -0.22546 -0.22221 -0.21642 -0.20632 -0.16646 -0.07276 -0.04223 0.02971 0.03596 0.04503 0.06478 0.07768 0.09352 0.09963 0.10733 0.11604 0.14367 0.14795 0.16368 0.17053 0.18868 0.19326 0.22072 0.24803 0.25020 0.25204 0.26753 0.29092 0.30070 0.31277 0.32553 0.33544 0.34015 0.35163 0.36420 0.36790 0.38311 0.38795 0.40702 0.42248 0.42544 0.43129 0.44175 0.46478 0.46897 0.48011 0.48841 0.49907 0.50204 0.52002 0.55200 0.55501 0.57625 0.58765 0.59003 0.63144 0.64873 0.66166 0.67409 0.69965 0.73073 0.74278 0.77669 0.78602 0.82811 0.86820 0.87897 0.88121 0.91431 0.91737 0.92847 0.94172 0.95099 0.96302 0.99823 1.00410 1.03425 1.04663 1.08058 1.13499 1.17971 1.23167 1.28700 1.34054 1.39568 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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 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 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 1.13101 0.86131 1.02711 0.91235 1.34601 1.29216 1.27232 0.46179 0.45273 0.44215 1.15950 0.83061 0.86255 0.69669 0.93227 1.03005 1.04029 -0.00105 0.30095 0.30670 1.15959 0.83051 0.86879 0.73513 0.98760 0.99070 0.99823 -0.00131 0.28862 0.27230 1.15973 0.83039 0.88625 0.73240 0.99570 0.96416 0.97124 -0.00259 0.24917 0.23404 1.15908 0.83132 0.81872 0.69462 0.94837 1.09737 1.06095 0.15240 0.33613 0.29228 1.15903 0.83140 0.81531 0.74142 0.94515 1.11262 1.10124 0.18342 0.38123 0.36142 1.15907 0.83133 0.82134 0.73591 1.02703 1.06429 1.06225 0.26758 0.34571 0.34355 1.15943 0.83101 0.85266 0.77005 1.22547 0.90388 0.89791 0.54731 0.15776 0.15412 1.17439 0.81431 0.77437 0.29069 0.87384 0.84435 0.84413 -0.04102 0.12541 0.11175 1.17431 0.81438 0.77054 0.24508 0.85685 0.86134 0.86416 -0.03167 0.17890 0.17117 1.17439 0.81419 0.76775 0.49878 0.86208 0.86049 0.87189 0.11480 0.21357 0.21270 1.17444 0.81444 0.78273 0.18915 0.86573 0.82987 0.83044 -0.01949 0.15068 0.15004 1.17437 0.81423 0.77685 0.28169 0.88482 0.82099 0.80837 0.14525 0.14300 0.13207 0.51296 0.23251 0.49551 0.19432 0.45826 0.12055 0.49446 0.20808 0.48745 0.18404 0.48881 0.17818 0.49834 0.20134 0.49710 0.20119 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 F N N N N N N N C C C C C H H H H H H H H -0.198946 -0.158567 -0.130156 -0.020486 -0.391241 -0.632247 -0.658069 -0.499604 0.187795 0.094929 -0.390639 0.231973 0.018365 0.254527 0.310176 0.421194 0.297459 0.328510 0.333009 0.300311 0.301705 0.00000 1.40575345e-01 4.57899398e-01 -4.38298027e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3573 1.1639 -1.1140 1.6503 -58.5685 -74.5424 -73.7226 6.1265 -5.4816 -2.6309 10.3760 -5.5979 -4.7781 6.1265 -5.4816 -2.6309 -136.4251 36.9240 52.7422 8.4092 27.3661 -7.5442 15.3092 17.0979 13.3609 -18.5408 -2820.8733 -372.4615 -412.5774 124.9733 -109.8119 -60.9531 129.9217 0.4914 127.2765 -533.3962 -518.3711 -117.7308 -5.8301 -17.0632 8.8970 0 -677.60608 3.881E-9 1.154E-4 7.7142867,-4.161921,-3.5523657,4.5548892,-4.0754623,-1.9560407 C01 [X(C5H8F1N7)] 0.1405753 0.4578994 -0.438298 @ 0.000149399 -0.000087329 0.000146054 0.000203003 -0.000005227 -0.000009904 0.000250929 0.000078120 -0.000107681 -0.000186182 -0.000014801 -0.000025794 0.000135634 0.000114323 0.000062587 -0.000011781 -0.000045943 -0.000040872 -0.000200780 0.000005256 0.000047906 -0.000103961 -0.000083127 0.000012925 -0.000248066 0.000073914 0.000018298 0.000109790 -0.000077725 0.000078167 0.000245328 0.000006361 0.000011773 -0.000206179 -0.000257973 -0.000002895 -0.000387524 0.000099698 -0.000121993 -0.000026709 0.000000884 0.000007278 -0.000016807 0.000062207 -0.000022523 0.000254736 0.000048026 -0.000011876 -0.000034018 0.000033021 -0.000043269 0.000001996 0.000018476 0.000028843 -0.000001905 0.000004263 -0.000006136 0.000062165 0.000072180 0.000042033 0.000010934 -0.000044603 -0.000062922 177.09880319999996 AuxInfo=1/0/N:11,9,13,10,12,1,6,7,8,4,3,2,5/CRV:1.3,2.3,3.3,4.3,5.3,10.2,11.2,12.2/rA:21FN2N2N2NNNNC3C3C3C3C3HHHHHHHH/rB:;;;;;;s5;s2s3;s4s6;s4s9;s2s5s7;s1s3s10;s11;s5;s7;s7;s6;s6;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000149194 EM64L-G09RevD.01 31-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C5H8FN7)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 177.09880319999996 0 1 AuxInfo=1/0/N:11,9,13,10,12,1,6,7,8,4,3,2,5/CRV:1.3,2.3,3.3,4.3,5.3,10.2,11.2,12.2/rA:21FN2N2N2NNNNC3C3C3C3C3HHHHHHHH/rB:;;;;;;s5;s2s3;s4s6;s4s9;s2s5s7;s1s3s10;s11;s5;s7;s7;s6;s6;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16475.inp" -scrdir="/scratch/" chk=000149194-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 000149194 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 19 14 14 14 14 14 14 14 12 12 12 12 12 1 1 1 1 1 1 1 1 18.9984033 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 2 2 2 2 2 2 2 0 0 0 0 0 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 (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| 0.000370 0.000124 0.140807 0.032840 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.893286e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 776.8733825457 146 344 146 48 48 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 21 21 21 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 0 177.09880319999996 AuxInfo=1/0/N:11,9,13,10,12,1,6,7,8,4,3,2,5/CRV:1.3,2.3,3.3,4.3,5.3,10.2,11.2,12.2/rA:21FN2N2N2NNNNC3C3C3C3C3HHHHHHHH/rB:;;;;;;s5;s2s3;s4s6;s4s9;s2s5s7;s1s3s10;s11;s5;s7;s7;s6;s6;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 4.796429 0.000000 2.347172 2.449386 0.000000 3.677898 3.693133 2.816259 0.000000 6.477304 2.332169 4.274660 6.022445 0.000000 2.837171 5.563779 3.689077 2.376437 7.773225 0.000000 4.466237 2.416882 2.686621 5.243980 2.365741 6.370191 0.000000 7.443526 2.779556 5.127248 6.297545 1.415293 8.323490 3.692921 0.000000 3.634138 1.383606 1.398302 2.454851 3.634807 4.182075 2.897312 4.158458 0.000000 2.435023 4.182146 2.431548 1.371495 6.400826 1.381696 5.110757 6.944487 2.800425 0.000000 4.104823 2.432832 2.413493 1.356003 4.758431 3.607263 4.326251 4.950407 1.431652 2.345008 0.000000 5.090607 1.336189 2.883021 4.841315 1.395039 6.435371 1.379458 2.470739 2.391204 5.076421 3.679766 0.000000 1.422585 3.628006 1.323052 2.390538 5.589161 2.462076 3.941371 6.378000 2.338902 1.420986 2.682500 4.201317 0.000000 5.197439 2.658047 3.405245 2.097269 4.817885 4.471707 4.908478 4.689456 2.183302 3.324954 1.092620 3.993719 3.775110 0.000000 6.978765 3.263799 4.922874 6.918663 1.018667 8.535752 2.575530 2.069003 4.485688 7.182968 5.695170 2.110551 6.244994 5.815556 0.000000 3.438210 2.601865 1.880831 4.637230 3.280452 5.483216 1.034870 4.507280 2.542775 4.294751 3.937283 2.044970 3.024516 4.709643 3.598546 0.000000 5.156328 3.332165 3.626086 6.251848 2.590599 7.275031 1.017662 4.005001 3.913658 6.057150 5.341331 2.109816 4.820037 5.895540 2.385640 1.797928 0.000000 3.853162 6.105088 4.495204 2.553743 8.388903 1.016779 7.177853 8.802209 4.754677 2.067704 3.902120 7.100855 3.362805 4.580922 9.210332 6.343561 8.117759 0.000000 2.520554 6.152838 4.012939 3.301710 8.250742 1.015526 6.609626 8.932369 4.777453 2.092431 4.432334 6.874212 2.693281 5.370873 8.935314 5.646822 7.438461 1.767672 0.000000 7.494068 2.814922 5.175734 6.085458 2.015055 8.178243 4.047664 1.030577 4.111947 6.818032 4.747799 2.782006 6.364650 4.393366 2.750875 4.766185 4.449484 8.599829 8.833097 0.000000 7.397141 2.701478 5.074657 5.960170 2.015722 8.060398 4.005519 1.031186 3.996151 6.700104 4.620524 2.721738 6.257959 4.262687 2.739574 4.702521 4.452183 8.477408 8.720016 1.679828 0.000000 C5H8FN7 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 0 177.09880319999996 AuxInfo=1/0/N:11,9,13,10,12,1,6,7,8,4,3,2,5/CRV:1.3,2.3,3.3,4.3,5.3,10.2,11.2,12.2/rA:21FN2N2N2NNNNC3C3C3C3C3HHHHHHHH/rB:;;;;;;s5;s2s3;s4s6;s4s9;s2s5s7;s1s3s10;s11;s5;s7;s7;s6;s6;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;; 1.9122169 0.4074239 0.3365025 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= 4465 NPrTT= 23302 LenC2= 4069 LenP2D= 14107. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 1.49D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 142 142 142 142 142 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -677.406932276206 -677.473226969167 -0.066294692961 -677.556831699427 -0.083604730261 -677.099273469869 0.457558229558 -677.554389069411 -0.455115599542 -677.604767749597 -0.050378680186 -677.605795970935 -0.001028221338 -677.605978109778 -0.000182138844 -677.605990585671 -0.000012475893 -677.605993854555 -0.000003268884 -677.606048005134 -0.000054150579 -677.606048069543 -0.000000064410 -677.606048114713 -0.000000045170 -677.606048175407 -0.000000060693 -677.606048183168 -0.000000007762 -677.606048183327 -0.000000000159 -677.606048183368 -0.000000000041 -677.606048183376 -0.000000000008 -677.606048183 18 6.746706744919e+02 -3.140639949772e+03 1.011489844551e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=59255266. IVT= 84532 IEndB= 84532 NGot= 402653184 MDV= 344986107 LenX= 344986107 LenY= 344964350 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= 10731 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 402652824 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=59177118. 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 7.13D-15 1.52D-09 XBig12= 7.19D+02 1.81D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 7.13D-15 1.52D-09 XBig12= 1.50D+02 3.62D+00. 63 vectors produced by pass 2 Test12= 7.13D-15 1.52D-09 XBig12= 8.05D-01 1.10D-01. 63 vectors produced by pass 3 Test12= 7.13D-15 1.52D-09 XBig12= 4.64D-04 2.98D-03. 51 vectors produced by pass 4 Test12= 7.13D-15 1.52D-09 XBig12= 1.34D-07 3.74D-05. 11 vectors produced by pass 5 Test12= 7.13D-15 1.52D-09 XBig12= 1.52D-11 5.95D-07. 2 vectors produced by pass 6 Test12= 7.13D-15 1.52D-09 XBig12= 1.78D-15 4.38D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 316 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 122.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 208.535 6.790 111.790 0.252 -0.072 47.478 427.657 1.721 249.339 0.524 -0.150 69.724 (Enter /mnt/data/applications/G09/g09/l716.exe) PT649.200S 2017-07-31T00:28:43.000+02:00 -24.27874 -14.04779 -14.01936 -14.01762 -14.01735 -14.01305 -14.00933 -13.97610 -10.01479 -10.01392 -9.98879 -9.97287 -9.93453 -1.10504 -0.93407 -0.91483 -0.87229 -0.84981 -0.81472 -0.80190 -0.72581 -0.68593 -0.61871 -0.59850 -0.55819 -0.52479 -0.50949 -0.49765 -0.48060 -0.46886 -0.45726 -0.45112 -0.43926 -0.42485 -0.41883 -0.38430 -0.37078 -0.35062 -0.34136 -0.31488 -0.27148 -0.26054 -0.23421 -0.22545 -0.22220 -0.21642 -0.20632 -0.16646 -0.07276 -0.04223 0.02971 0.03597 0.04503 0.06478 0.07768 0.09352 0.09963 0.10734 0.11604 0.14367 0.14795 0.16368 0.17053 0.18868 0.19324 0.22071 0.24804 0.25018 0.25196 0.26751 0.29086 0.30070 0.31278 0.32554 0.33544 0.34018 0.35165 0.36421 0.36793 0.38308 0.38795 0.40701 0.42248 0.42547 0.43129 0.44175 0.46479 0.46898 0.48012 0.48841 0.49908 0.50204 0.52001 0.55201 0.55502 0.57627 0.58766 0.59005 0.63144 0.64873 0.66164 0.67411 0.69965 0.73074 0.74277 0.77670 0.78603 0.82810 0.86819 0.87897 0.88119 0.91428 0.91737 0.92846 0.94172 0.95098 0.96302 0.99826 1.00407 1.03423 1.04658 1.08057 1.13500 1.17972 1.23163 1.28696 1.34050 1.39567 1.42493 1.45570 1.48374 1.54100 1.91009 22.29965 22.38321 22.43364 22.58798 22.62594 31.39890 31.45267 31.45979 31.48700 31.51381 31.54583 31.57985 52.97488 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 F N N N N N N N C C C C C H H H H H H H H -0.198946 -0.158580 -0.130149 -0.020470 -0.391228 -0.632214 -0.657980 -0.499636 0.187840 0.094925 -0.390713 0.231937 0.018381 0.254550 0.310161 0.421172 0.297447 0.328500 0.332983 0.300308 0.301713 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 F N N N N N N N C C C C C -0.198946 -0.158580 -0.130149 -0.020470 -0.081066 0.029268 0.060639 0.102385 0.187840 0.094925 -0.136163 0.231937 0.018381 0.00000 1.43690056e-01 6.32522559e-01 2.69881651e-02 2.08535404e+02 6.78992935e+00 1.11789582e+02 2.51642472e-01 -7.22540208e-02 4.74779471e+01 -75.8360 -14.2879 -5.9079 -2.1027 -0.0006 0.0001 0.0008 55.5462 69.3930 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 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