Gaussian 09 GINC-KIMIK2081 CBGUSER 000032412 EM64L-G09RevD.01 30-Apr-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 96.04429999999999 0 1 AuxInfo=1/0/N:6,5,7,4,3,1,2/CRV:3.3,7.1/rA:15OO1NNCCC3HHHHHHHH/rB:;;;s3;s4s5;s1s2s3;s5;s5;s6;s6;s3;s4;s4;s1;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25814.inp" -scrdir="/scratch/" chk=000032412.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 000032412 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 14 14 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 1 2 3 3 3 4 4 4 5 5 5 6 6 7 15 7 5 7 12 6 13 14 6 8 9 10 11 1.3595 0.981 1.2248 1.4376 1.3802 1.0156 1.4572 1.0192 1.0192 1.5217 1.0956 1.0962 1.0957 1.096 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 5 5 7 6 6 13 3 3 3 6 6 8 4 4 4 5 5 10 1 1 2 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 15 7 12 12 13 14 14 6 8 9 8 9 9 5 10 11 10 11 11 2 3 3 111.8489 123.8253 118.2172 117.9559 109.3803 109.7126 106.2755 111.2176 107.0943 108.8813 110.8335 110.5907 108.099 110.3251 109.1735 109.5641 110.2887 110.2602 107.1671 122.4418 110.802 126.7562 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 7 7 7 12 12 12 5 5 12 12 13 13 13 14 14 14 3 3 3 8 8 8 9 9 9 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 5 5 5 5 5 5 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 2 3 6 8 9 6 8 9 1 2 1 2 5 10 11 5 10 11 4 10 11 4 10 11 4 10 11 0.0032 -179.9907 -90.0031 148.7625 32.1034 89.5241 -31.7102 -148.3693 179.9936 0.0 0.4652 -179.5284 176.8704 -61.7779 55.3006 60.6629 -177.9854 -60.9069 -179.5776 59.7359 -58.4215 -60.5579 178.7557 60.5983 59.3124 -61.374 -179.5314 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 73 100 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 15 15 15 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= 1711 NPrTT= 8686 LenC2= 1651 LenP2D= 6191. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 86 RedAO= T EigKep= 5.03D-03 NBF= 86 NBsUse= 86 1.00D-06 EigRej= -1.00D+00 NBFU= 86 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00014 0.00079 0.00440 0.01056 0.01472 0.01959 0.02226 0.04314 0.04516 0.05638 0.05755 0.07202 0.09236 0.09792 0.12503 0.12666 0.15254 0.15887 0.16095 0.16366 0.21167 0.21953 0.22940 0.23723 0.25053 0.30105 0.33692 0.34120 0.34194 0.34371 0.35662 0.41598 0.42977 0.44503 0.45054 0.45928 0.49543 0.51406 0.90510 RFO step: Lambda=-1.20649124D-07. 1 2 3 0.00180291 0.00000635 0.00000000 0.00000828 0.00000535 0.00000535 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 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 2.67977 1.87256 2.37890 2.78327 2.58847 1.92691 2.77160 1.92441 1.92707 2.93574 2.08845 2.08466 2.08733 2.10523 1.88157 2.12072 2.10917 2.05282 2.04351 2.04156 1.99413 1.97213 1.88985 1.90972 1.91842 1.88863 1.88319 1.93014 1.90416 1.97981 1.87954 1.90108 1.86551 2.14817 1.91764 2.21736 -0.00456 3.13236 -1.38705 2.76682 0.71842 1.72088 -0.40844 -2.45684 3.13108 -0.01541 0.02211 -3.12439 -2.33929 -0.27513 1.80217 1.48168 -2.73735 -0.66005 -3.10581 1.09826 -0.91885 -0.99261 -3.07173 1.19434 1.05994 -1.01918 -3.03629 -0.00002 0.00001 0.00003 0.00002 -0.00005 0.00000 0.00005 0.00000 0.00000 -0.00001 -0.00003 -0.00002 -0.00004 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00002 -0.00003 0.00003 0.00002 0.00000 0.00000 -0.00003 0.00004 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00002 -0.00002 -0.00002 0.00002 0.00001 0.00001 -0.00001 0.00002 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00002 0.00001 0.00006 0.00006 0.00024 -0.00008 -0.00024 -0.00004 0.00038 -0.00013 -0.00011 0.00019 -0.00020 -0.00009 0.00002 -0.00033 -0.00014 -0.00080 0.00042 0.00033 0.00047 0.00015 0.00039 -0.00005 0.00024 -0.00023 0.00049 -0.00080 0.00037 0.00030 -0.00018 -0.00046 -0.00049 0.00071 0.00009 -0.00006 0.00053 -0.00047 -0.00031 0.00005 -0.00064 -0.00140 -0.00185 -0.00197 -0.00273 -0.00318 0.00005 0.00043 0.00134 0.00173 0.00897 0.00845 0.00814 0.00745 0.00692 0.00661 -0.00068 -0.00034 -0.00056 -0.00006 0.00029 0.00007 0.00020 0.00054 0.00032 -0.00032 -0.00001 0.00010 0.00019 0.00014 0.00003 0.00031 0.00035 0.00037 -0.00034 0.00012 0.00003 -0.00004 0.00030 -0.00004 0.00051 -0.00047 -0.00002 -0.00189 -0.00146 -0.00148 0.00000 -0.00029 0.00010 -0.00019 0.00038 0.00001 -0.00123 -0.00010 0.00087 0.00026 -0.00021 0.00044 -0.00012 -0.00018 0.00030 0.00068 0.00054 0.00009 0.00054 0.00064 0.00083 0.00128 0.00138 0.00013 -0.00002 -0.00057 -0.00072 -0.01736 -0.01783 -0.01679 -0.00980 -0.01027 -0.00923 0.00094 0.00160 0.00105 0.00043 0.00109 0.00054 0.00055 0.00122 0.00067 -0.00026 0.00005 0.00034 0.00011 -0.00010 -0.00001 0.00069 0.00023 0.00026 -0.00015 -0.00008 -0.00007 -0.00002 -0.00003 -0.00018 -0.00028 -0.00004 0.00031 -0.00145 -0.00134 -0.00111 -0.00005 -0.00006 -0.00013 0.00031 -0.00042 0.00038 -0.00093 -0.00028 0.00041 -0.00022 0.00051 0.00053 -0.00019 0.00036 -0.00017 0.00037 0.00059 -0.00054 -0.00086 -0.00121 -0.00114 -0.00145 -0.00180 0.00018 0.00042 0.00077 0.00100 -0.00839 -0.00938 -0.00865 -0.00236 -0.00336 -0.00262 0.00026 0.00126 0.00049 0.00037 0.00137 0.00061 0.00075 0.00176 0.00099 2.67951 1.87260 2.37925 2.78338 2.58837 1.92690 2.77230 1.92464 1.92733 2.93558 2.08836 2.08459 2.08731 2.10519 1.88139 2.12044 2.10913 2.05313 2.04206 2.04022 1.99301 1.97208 1.88980 1.90958 1.91873 1.88820 1.88357 1.92922 1.90388 1.98021 1.87931 1.90159 1.86604 2.14799 1.91800 2.21719 -0.00419 3.13295 -1.38759 2.76596 0.71721 1.71974 -0.40989 -2.45864 3.13127 -0.01500 0.02288 -3.12339 -2.34767 -0.28451 1.79353 1.47932 -2.74071 -0.66267 -3.10555 1.09952 -0.91836 -0.99224 -3.07036 1.19495 1.06069 -1.01742 -3.03530 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000051 0.000018 0.007785 0.001804 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.768254e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 1 2 3 3 3 4 4 4 5 5 5 6 6 7 15 7 5 7 12 6 13 14 6 8 9 10 11 1.4181 0.9909 1.2589 1.4728 1.3698 1.0197 1.4667 1.0184 1.0198 1.5535 1.1052 1.1032 1.1046 1.114 -DE/DX = 0.0|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 7 5 5 7 6 6 13 3 3 3 6 6 8 4 4 4 5 5 10 1 1 2 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 15 7 12 12 13 14 14 6 8 9 8 9 9 5 10 11 10 11 11 2 3 3 107.8059 121.5083 120.8468 117.6181 117.0845 116.9726 114.255 112.995 108.2807 109.4188 109.9175 108.2103 107.899 110.5891 109.1006 113.4345 107.6895 108.9239 106.8857 123.0812 109.8729 127.0452 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 7 7 7 12 12 12 5 5 12 12 13 13 13 14 14 14 3 3 3 8 8 8 9 9 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 5 5 5 5 5 5 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 2 3 6 8 9 6 8 9 1 2 1 2 5 10 11 5 10 11 4 10 11 4 10 11 4 10 -0.2613 179.471 -79.4722 158.527 41.1622 98.5991 -23.4018 -140.7665 179.3979 -0.8831 1.2667 -179.0143 -134.0312 -15.7636 103.2569 84.8941 -156.8383 -37.8179 -177.9496 62.9255 -52.6465 -56.8723 -175.9972 68.4309 60.73 -58.3949 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 96.04429999999999 AuxInfo=1/0/N:6,5,7,4,3,1,2/CRV:3.3,7.1/rA:15OO1NNCCC3HHHHHHHH/rB:;;;s3;s4s5;s1s2s3;s5;s5;s6;s6;s3;s4;s4;s1;/rC:;;;;;;;;;;;;;;; 0.000000 2.266077 0.000000 2.255235 2.329887 0.000000 5.774281 4.667087 3.717320 0.000000 3.629074 2.921175 1.437595 2.445258 0.000000 4.401576 3.581924 2.442444 1.457199 1.521665 0.000000 1.359538 1.224824 1.380199 4.587020 2.486092 3.305435 0.000000 4.260197 3.874794 2.047678 2.717422 1.095607 2.168334 3.294706 0.000000 3.924323 2.639388 2.070813 2.704292 1.096197 2.165728 2.632969 1.774318 0.000000 4.219065 3.139837 2.707279 2.091092 2.161526 1.095669 3.118280 3.075490 2.515863 0.000000 4.541782 4.231734 2.696964 2.096270 2.161436 1.096030 3.698994 2.513965 3.074010 1.763711 0.000000 2.368822 3.198825 1.015584 4.256742 2.116297 2.980832 2.061693 2.306475 2.936256 3.390885 2.875312 0.000000 6.406423 5.330419 4.467001 1.019155 3.331772 2.036599 5.276231 3.636164 3.650890 2.387335 2.352966 4.948367 0.000000 6.176680 5.282105 3.978917 1.019233 2.653653 2.040638 5.048602 2.493151 3.015878 2.940340 2.392454 4.353663 1.630873 0.000000 0.981029 2.384866 3.122309 6.471932 4.409717 5.125113 1.950256 5.121277 4.545275 4.782998 5.340567 3.343032 7.075708 6.958318 0.000000 7.1446138 1.2117891 1.1257462 -9.93209 -9.91658 -1.03086 -0.93670 -0.86100 -0.81537 -0.67896 -0.59115 -0.54383 -0.52562 -0.45646 -0.43396 -0.41194 -0.39686 -0.39409 -0.36990 -0.34428 -0.33551 -0.31546 -0.26623 -0.22679 -0.21876 -0.18162 0.00807 0.03894 0.06007 0.06611 0.11090 0.12737 0.13650 0.15441 0.16306 0.18099 0.20441 0.21121 0.21684 0.25186 0.26277 0.28750 0.29950 0.31999 0.33050 0.35773 0.38723 0.40212 0.42814 0.50078 0.51940 0.55704 0.56016 0.60155 0.60575 0.63339 0.65528 0.70465 0.72103 0.78810 0.80246 0.83392 0.85266 0.90107 0.93463 0.94645 0.95526 0.97242 1.03739 1.07531 1.11104 1.15625 1.22562 1.36820 1.47700 1.57657 1.67168 22.35164 22.50804 22.62576 31.45920 31.46883 41.46040 41.53886 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 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 -18.79944 -18.73855 -14.02499 -13.97483 -10.04465 -9.93209 -9.91658 -1.03086 -0.93670 -0.86100 -0.81537 -0.67896 -0.59115 -0.54383 -0.52562 -0.45646 -0.43396 -0.41194 -0.39686 -0.39409 -0.36990 -0.34428 -0.33551 -0.31546 -0.26623 -0.22679 -0.21876 -0.18162 0.00807 0.03894 0.06007 0.06611 0.11090 0.12737 0.13650 0.15441 0.16306 0.18099 0.20441 0.21121 0.21684 0.25186 0.26277 0.28750 0.29950 0.31999 0.33050 0.35773 0.38723 0.40212 0.42814 0.50078 0.51940 0.55704 0.56016 0.60155 0.60575 0.63339 0.65528 0.70465 0.72103 0.78810 0.80246 0.83392 0.85266 0.90107 0.93463 0.94645 0.95526 0.97242 1.03739 1.07531 1.11104 1.15625 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 1.13222 0.85956 0.94556 0.85817 1.01527 1.20545 1.27337 0.22310 0.42467 0.50200 1.13245 0.85927 0.97033 0.83178 1.27452 1.04670 1.09185 0.44474 0.21299 0.40070 1.15906 0.83133 0.82174 0.66008 0.97668 0.97927 1.18981 0.12248 0.14770 0.45904 1.15940 0.83100 0.84652 0.78792 0.91156 1.12824 1.02194 0.14791 0.41221 0.26955 1.17427 0.81427 0.73724 0.60310 0.78693 0.96598 0.90999 0.05923 0.20635 0.12327 1.17430 0.81429 0.73707 0.59189 0.81320 0.93962 0.89812 0.04932 0.23428 0.14002 1.17445 0.81446 0.80252 0.09715 0.83314 0.87538 0.79785 0.12656 0.11559 0.15456 0.52027 0.27478 0.51021 0.22010 0.51823 0.23195 0.52343 0.29680 0.49525 0.18061 0.51075 0.22245 0.51192 0.24090 0.47559 0.13423 0.9230 3.7203 1.0780 3.9818 -33.0723 -46.0069 -41.1322 5.0174 1.3133 -2.8163 6.9982 -5.9365 -1.0617 5.0174 1.3133 -2.8163 -25.8248 11.3041 -0.7948 0.2344 7.2389 17.7276 -1.8188 -2.9718 -0.1256 -2.5370 -757.4491 -158.9337 -98.6182 74.8396 14.9958 -7.6981 -1.4307 0.3725 0.4255 -223.9608 -168.0336 -42.5366 -22.3848 0.5727 0.7794 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.04429999999999 AuxInfo=1/0/N:6,5,7,4,3,1,2/CRV:3.3,7.1/rA:15OO1NNCCC3HHHHHHHH/rB:;;;s3;s4s5;s1s2s3;s5;s5;s6;s6;s3;s4;s4;s1;/rC:;;;;;;;;;;;;;;; 0.000000 2.354665 0.000000 2.282053 2.353425 0.000000 5.845656 4.570228 3.799764 0.000000 3.684688 2.908788 1.472843 2.483364 0.000000 4.453366 3.434167 2.523964 1.466670 1.553524 0.000000 1.418074 1.258862 1.369759 4.573573 2.480770 3.257908 0.000000 4.360252 3.929133 2.100426 2.717961 1.105159 2.191937 3.342738 0.000000 4.006982 2.694423 2.113431 2.721010 1.103152 2.168297 2.673434 1.785417 0.000000 4.252668 2.874146 2.778619 2.105097 2.162483 1.104568 3.026114 3.082491 2.457641 0.000000 4.498795 3.998553 2.723237 2.166063 2.185655 1.114039 3.562870 2.575889 3.083933 1.782134 0.000000 2.364097 3.225778 1.019678 4.411056 2.179246 3.155823 2.052059 2.380740 2.973368 3.568981 3.039608 0.000000 6.421964 4.891769 4.547560 1.018356 3.302089 2.132662 5.114329 3.685674 3.354151 2.311323 2.815111 5.244605 0.000000 6.444268 5.417595 4.285745 1.019760 2.972182 2.132552 5.254830 2.831981 3.363443 2.984415 2.455736 4.713537 1.711774 0.000000 0.990915 2.410789 3.124394 6.469562 4.423341 5.097783 1.962714 5.197771 4.586733 4.711455 5.216225 3.338274 6.939001 7.156934 0.000000 6.7962061 1.2130784 1.1119308 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= 85 85 85 85 85 MxSgAt= 15 MxSgA2= 15. 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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= 1711 NPrTT= 8686 LenC2= 1654 LenP2D= 6182. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 86 RedAO= T EigKep= 5.70D-03 NBF= 86 NBsUse= 86 1.00D-06 EigRej= -1.00D+00 NBFU= 86 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= 85 85 85 85 85 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -378.391108869073 -378.340298240572 0.050810628501 -378.539803368888 -0.199505128316 -378.542779714570 -0.002976345682 -378.601524307917 -0.058744593347 -378.612104365804 -0.010580057887 -378.612548569999 -0.000444204195 -378.612569874878 -0.000021304879 -378.612570690180 -0.000000815303 -378.612612671436 -0.000041981255 -378.612612661259 0.000000010177 -378.612612727050 -0.000000065791 -378.612612737957 -0.000000010907 -378.612612741955 -0.000000003998 -378.612612742006 -0.000000000051 -378.612612742006 0.000000000000 -378.612612742007 -0.000000000001 -378.612612742 17 3.774096926765e+02 -1.511768798375e+03 4.435975834472e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=7948443. IVT= 41800 IEndB= 41800 NGot= 402653184 MDV= 395611974 LenX= 395611974 LenY= 395604137 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= 3741 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.63137871e-01 1.46369070e+00 4.24109681e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 8 8 7 7 6 6 6 1 1 1 1 1 1 1 1 -0.025427479 0.032256879 0.010646211 0.007083172 -0.051894816 -0.007582571 -0.022369218 0.008563335 0.003512700 0.012011572 -0.005113235 -0.003410281 0.000745908 -0.006721546 -0.001960172 0.002004738 -0.001762824 0.003928133 0.024703418 0.025744465 -0.004094674 0.006214152 0.003884456 -0.005318184 0.002824266 -0.005191947 -0.001252134 -0.004406005 -0.004817499 0.000411681 -0.009075776 0.012588047 0.008016975 -0.004375335 0.002580180 0.002037628 0.007603345 -0.008974667 0.005853557 0.004854780 0.005173154 -0.010818370 -0.002391537 -0.006313984 0.000029502 0.051894816 0.013006914 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -378.623024069538 -378.623050595244 -0.000026525706 -378.623049179368 0.000001415876 -378.623050969266 -0.000001789898 -378.623051031467 -0.000000062201 -378.623051036664 -0.000000005197 -378.623051036905 -0.000000000241 -378.623051036937 -0.000000000032 -378.623051036936 0.000000000001 -378.623051037 9 3.769225869601e+02 -1.503845151074e+03 4.400649564502e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=7948443. IVT= 41800 IEndB= 41800 NGot= 402653184 MDV= 395611974 LenX= 395611974 LenY= 395604137 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= 3741 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 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 -18.796750 -18.742063 -14.030022 -13.973264 -10.043859 -9.930594 -9.922550 -1.005010 -0.921353 -0.853099 -0.795926 -0.669647 -0.582808 -0.534803 -0.513581 -0.454453 -0.434661 -0.402111 -0.393796 -0.377887 -0.372472 -0.345022 -0.335616 -0.303435 -0.260555 -0.226309 -0.222246 -0.175333 -0.002658 0.039604 0.062035 0.069032 0.113855 0.118850 0.124257 0.138995 0.168828 0.175656 0.193007 0.208163 0.212675 0.244898 0.266643 0.292666 0.298342 0.314242 0.327603 0.355801 0.380394 0.398868 0.411109 0.493221 0.507121 0.541130 0.564563 0.582317 0.605440 0.626292 0.664581 0.679348 0.722523 0.784861 0.799716 0.826792 0.848307 0.897038 0.919613 0.938607 0.945106 0.991459 1.044531 1.080047 1.105927 1.155717 1.205751 1.327962 1.435721 1.585986 1.674491 22.341112 22.503830 22.611623 31.449353 31.459835 41.461485 41.536327 29.116941 29.117985 22.046340 22.050481 15.960225 15.958958 15.960262 2.439620 2.800276 2.042314 1.818869 1.636793 1.711893 1.587896 1.641057 1.234611 1.404961 1.750448 1.951719 1.401540 1.602522 1.335178 2.330973 1.147242 2.353118 2.292637 2.113531 1.652904 2.421942 1.579884 1.241538 1.304981 1.375390 1.372546 1.315391 1.965146 1.226528 1.910190 1.457191 1.545452 1.353652 1.486169 1.216220 1.623319 1.455392 1.494306 1.863488 2.063301 1.863075 2.283515 2.405928 3.144369 2.481765 2.370415 2.308871 2.449686 2.173971 2.417358 2.581248 2.053442 2.436577 2.691270 2.895918 2.687744 2.877346 3.071387 2.869391 2.872541 3.146137 2.760961 2.834996 2.559644 2.729112 2.666469 3.086929 3.455363 3.175809 4.852353 5.134413 57.396848 57.410365 57.379985 80.073146 80.074474 105.853996 105.845308 3.769225869601D+02 PT611S 2017-04-30T22:40:13.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O N N C C C H H H H H H H H -0.439382 -0.265321 -0.347187 -0.516248 -0.380626 -0.392112 0.208348 0.204950 0.269686 0.249823 0.179771 0.324137 0.266800 0.247180 0.390183 0.00000 -9.93059 -9.92255 -1.00501 -0.92135 -0.85310 -0.79593 -0.66965 -0.58281 -0.53480 -0.51358 -0.45445 -0.43466 -0.40211 -0.39380 -0.37789 -0.37247 -0.34502 -0.33562 -0.30344 -0.26056 -0.22631 -0.22225 -0.17533 -0.00266 0.03960 0.06204 0.06903 0.11386 0.11885 0.12426 0.13900 0.16883 0.17566 0.19301 0.20816 0.21268 0.24490 0.26664 0.29267 0.29834 0.31424 0.32760 0.35580 0.38039 0.39887 0.41111 0.49322 0.50712 0.54113 0.56456 0.58232 0.60544 0.62629 0.66458 0.67935 0.72252 0.78486 0.79972 0.82679 0.84831 0.89704 0.91961 0.93861 0.94511 0.99146 1.04453 1.08005 1.10593 1.15572 1.20575 1.32796 1.43572 1.58599 1.67449 22.34111 22.50383 22.61162 31.44935 31.45984 41.46148 41.53633 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 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 -18.79675 -18.74206 -14.03002 -13.97326 -10.04386 -9.93059 -9.92255 -1.00501 -0.92135 -0.85310 -0.79593 -0.66965 -0.58281 -0.53480 -0.51358 -0.45445 -0.43466 -0.40211 -0.39380 -0.37789 -0.37247 -0.34502 -0.33562 -0.30344 -0.26056 -0.22631 -0.22225 -0.17533 -0.00266 0.03960 0.06204 0.06903 0.11386 0.11885 0.12426 0.13900 0.16883 0.17566 0.19301 0.20816 0.21268 0.24490 0.26664 0.29267 0.29834 0.31424 0.32760 0.35580 0.38039 0.39887 0.41111 0.49322 0.50712 0.54113 0.56456 0.58232 0.60544 0.62629 0.66458 0.67935 0.72252 0.78486 0.79972 0.82679 0.84831 0.89704 0.91961 0.93861 0.94511 0.99146 1.04453 1.08005 1.10593 1.15572 1.20575 1.32796 1.43572 1.58599 1.67449 22.34111 22.50383 22.61162 31.44935 31.45984 41.46148 41.53633 0.58056 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.09518 0.08680 0.01918 -0.00523 -0.01480 0.01122 -0.00294 0.00668 0.00095 0.00354 -0.02170 0.03095 0.00162 -0.02288 -0.00400 -0.03809 -0.00223 -0.00006 -0.00126 0.00169 0.00150 0.00000 0.04856 -0.01929 -0.01930 -0.01127 -0.00682 -0.00731 0.01936 -0.00840 0.01666 0.01263 0.00259 0.00175 0.02784 -0.00036 -0.00720 -0.00726 -0.00190 -0.00070 0.00866 -0.00549 0.00221 0.00052 0.00611 0.00565 -0.00111 0.00087 0.00030 -0.00109 -0.00853 -0.00103 0.00015 -0.00352 -0.00759 -0.02194 0.00640 -0.00341 0.01880 0.02855 -0.03342 0.01948 -0.01026 0.00843 0.01654 0.01705 -0.00193 0.01185 0.01802 -0.00132 0.09986 -0.09925 0.00125 -0.00133 -0.00108 -0.00187 -0.00095 -1.63795 0.55875 0.45928 0.00003 0.00001 0.00000 -0.00003 0.00002 0.00000 -0.12633 0.11562 0.02563 -0.00701 -0.01984 0.01504 -0.00399 0.00883 0.00128 0.00470 -0.02915 0.04161 0.00223 -0.03079 -0.00539 -0.05113 -0.00300 -0.00008 -0.00147 0.00212 0.00203 -0.00002 0.06487 -0.02587 -0.02579 -0.01517 -0.00927 -0.00980 0.02600 -0.01086 0.02203 0.01755 0.00326 0.00232 0.03764 -0.00084 -0.00911 -0.00964 -0.00339 -0.00043 0.01024 -0.00578 0.00484 0.00069 0.00837 0.00742 -0.00187 0.00089 -0.00108 -0.00268 -0.01151 -0.00129 0.00032 -0.00555 -0.01141 -0.03279 0.01004 -0.00503 0.02889 0.04443 -0.05105 0.02985 -0.01568 0.01395 0.02518 0.02445 -0.00265 0.02106 0.03025 -0.00200 0.16897 -0.16678 -0.00001 0.00022 0.00021 0.00129 0.00066 1.78392 -0.60998 0.00870 -0.00008 -0.00006 -0.00003 0.00053 -0.00022 -0.00001 0.36067 -0.33683 -0.07540 0.02104 0.05943 -0.04545 0.01345 -0.02453 -0.00353 -0.01408 0.08803 -0.12563 -0.00701 0.09333 0.01648 0.15337 0.00913 0.00013 -0.00300 -0.00153 -0.00614 0.00048 -0.17388 0.07086 0.06915 0.04346 0.02916 0.02778 -0.07593 0.02090 -0.05262 -0.06501 -0.00387 -0.00615 -0.11358 0.01102 0.01070 0.02418 0.03249 -0.01365 0.00951 -0.02937 -0.06783 -0.00189 -0.03075 -0.01621 0.01676 0.00589 0.04603 0.04020 0.03758 0.00340 -0.00284 0.03750 0.06269 0.17363 -0.06955 0.02766 -0.17917 -0.28861 0.30822 -0.18148 0.09390 -0.11185 -0.14606 -0.10382 0.00639 -0.20453 -0.25918 0.01634 -1.49125 1.46921 -0.02661 0.01251 0.00813 0.00446 0.00199 -0.42625 0.15332 -0.00678 0.00006 -0.00018 0.00005 -0.00101 0.00060 -0.00004 0.31172 -0.27256 -0.06686 0.01719 0.06415 -0.05150 0.00265 -0.04618 -0.01003 -0.00678 0.10262 -0.15842 -0.01593 0.12023 0.02080 0.19879 0.00972 0.00056 0.09276 -0.06829 -0.01106 -0.00085 -0.79311 0.32704 0.31536 0.15954 0.05943 0.09468 -0.24447 0.21736 -0.39181 -0.09721 -0.08475 -0.04236 -0.43957 -0.08992 0.30868 0.17579 -0.16464 0.09865 -0.54447 0.59983 0.51565 -0.01212 0.00294 -0.20565 -0.03334 -0.04877 -0.27239 -0.33570 -0.04872 -0.05209 -0.12296 -0.15054 0.03458 0.12946 0.27905 0.09840 0.28267 0.41428 -0.51306 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-0.09686 -0.14217 -0.06871 -0.29193 -0.26351 0.40831 1.00384 -0.84048 0.54151 -0.71441 -1.15335 0.74071 -0.45006 0.07550 -0.39977 0.12356 0.56301 -0.19312 -0.52731 -0.43223 0.14405 0.40980 -0.28298 0.00646 -0.03855 -0.01746 -0.05375 -0.03182 -0.00828 0.00155 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 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 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 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 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 1.13234 0.85944 0.95082 0.88587 1.00722 1.17080 1.27171 0.25412 0.41941 0.51032 1.13252 0.85921 0.97327 0.84962 1.26170 1.02402 1.09694 0.45122 0.22733 0.41415 1.15910 0.83131 0.82312 0.67572 0.97756 0.97698 1.17458 0.13877 0.14072 0.44966 1.15917 0.83143 0.81957 0.73332 0.91992 0.98995 1.20044 0.18497 0.21226 0.54487 1.17438 0.81425 0.73980 0.59821 0.75772 0.95617 0.90546 0.04060 0.22069 0.12909 1.17436 0.81436 0.73412 0.60285 0.79061 0.94511 0.88322 0.04802 0.24094 0.14102 1.17455 0.81444 0.80384 0.13104 0.81175 0.86455 0.78637 0.11437 0.10718 0.16355 0.51509 0.27581 0.50912 0.23257 0.51376 0.24106 0.51448 0.29158 0.49140 0.17999 0.50035 0.21127 0.50213 0.22644 0.47495 0.14189 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O N N C C C H H H H H H H H -0.462054 -0.289984 -0.347535 -0.595905 -0.336354 -0.374618 0.228350 0.209095 0.258314 0.245180 0.193935 0.328609 0.288377 0.271431 0.383159 0.00000 5.81115305e-01 1.01033630e+00 2.58934697e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4770 2.5680 0.6581 3.0347 -32.6887 -43.1921 -42.6997 1.5750 1.1182 -2.3856 6.8382 -3.6653 -3.1729 1.5750 1.1182 -2.3856 -10.7847 5.7699 -4.2173 7.1361 -10.1422 14.7165 -8.2610 -3.8976 -3.3602 -3.1915 -750.4779 -161.4956 -104.2106 40.6173 4.3072 -18.9475 6.1671 2.1998 9.8891 -190.9449 -188.7241 -43.3980 -19.1384 7.3924 0.1824 0 -378.623051 4.305E-9 3.784E-5 5.084,-2.7250268,-2.3589732,1.1709599,0.8313663,-1.7736514 C01 [X(C3H8N2O2)] 0.5811153 1.0103363 0.2589347 @ 0.000012819 -0.000024514 0.000006811 -0.000004883 -0.000028148 0.000011372 -0.000042054 -0.000023438 0.000034351 0.000020085 -0.000093239 -0.000101536 0.000042285 -0.000001123 -0.000048422 -0.000066364 0.000057380 0.000065504 0.000013329 0.000119250 -0.000038102 -0.000015874 -0.000004726 0.000023451 0.000000750 0.000014493 0.000016266 0.000044339 -0.000003944 -0.000042041 -0.000017935 -0.000030631 0.000012067 0.000012015 0.000006072 0.000012889 0.000005914 0.000011333 0.000014755 0.000000985 -0.000000152 0.000020811 -0.000005411 0.000001387 0.000011825 96.04429999999999 AuxInfo=1/0/N:6,5,7,4,3,1,2/CRV:3.3,7.1/rA:15OO1NNCCC3HHHHHHHH/rB:;;;s3;s4s5;s1s2s3;s5;s5;s6;s6;s3;s4;s4;s1;/rC:;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2062 CBGUSER 000032412 EM64L-G09RevD.01 30-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 39 C1[X(C3H8N2O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 96.04429999999999 0 1 AuxInfo=1/0/N:6,5,7,4,3,1,2/CRV:3.3,7.1/rA:15OO1NNCCC3HHHHHHHH/rB:;;;s3;s4s5;s1s2s3;s5;s5;s6;s6;s3;s4;s4;s1;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11811.inp" -scrdir="/scratch/" chk=000032412-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 000032412 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 14 14 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 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 (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| 0.000131 0.000047 0.092170 0.028932 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.085926e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 308.2345858077 86 200 86 28 28 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 15 15 15 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.04429999999999 AuxInfo=1/0/N:6,5,7,4,3,1,2/CRV:3.3,7.1/rA:15OO1NNCCC3HHHHHHHH/rB:;;;s3;s4s5;s1s2s3;s5;s5;s6;s6;s3;s4;s4;s1;/rC:;;;;;;;;;;;;;;; 0.000000 2.354665 0.000000 2.282054 2.353424 0.000000 5.845656 4.570228 3.799764 0.000000 3.684688 2.908787 1.472842 2.483364 0.000000 4.453366 3.434166 2.523963 1.466670 1.553524 0.000000 1.418075 1.258861 1.369758 4.573573 2.480769 3.257907 0.000000 4.360251 3.929132 2.100426 2.717961 1.105159 2.191937 3.342737 0.000000 4.006982 2.694423 2.113430 2.721010 1.103153 2.168296 2.673434 1.785417 0.000000 4.252669 2.874146 2.778619 2.105096 2.162483 1.104567 3.026114 3.082491 2.457641 0.000000 4.498795 3.998552 2.723236 2.166063 2.185655 1.114039 3.562869 2.575889 3.083933 1.782134 0.000000 2.364096 3.225777 1.019677 4.411056 2.179245 3.155823 2.052058 2.380740 2.973368 3.568981 3.039608 0.000000 6.421965 4.891769 4.547560 1.018356 3.302090 2.132662 5.114329 3.685674 3.354151 2.311323 2.815112 5.244605 0.000000 6.444268 5.417594 4.285744 1.019760 2.972182 2.132552 5.254830 2.831981 3.363443 2.984414 2.455736 4.713537 1.711774 0.000000 0.990915 2.410789 3.124394 6.469561 4.423341 5.097783 1.962714 5.197770 4.586733 4.711455 5.216224 3.338274 6.939001 7.156934 0.000000 C3H8N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.04429999999999 AuxInfo=1/0/N:6,5,7,4,3,1,2/CRV:3.3,7.1/rA:15OO1NNCCC3HHHHHHHH/rB:;;;s3;s4s5;s1s2s3;s5;s5;s6;s6;s3;s4;s4;s1;/rC:;;;;;;;;;;;;;;; 6.7962087 1.2130786 1.1119310 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= 1711 NPrTT= 8686 LenC2= 1654 LenP2D= 6182. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 86 RedAO= T EigKep= 5.70D-03 NBF= 86 NBsUse= 86 1.00D-06 EigRej= -1.00D+00 NBFU= 86 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= 85 85 85 85 85 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -378.406219601591 -378.468513999518 -0.062294397928 -378.515465030490 -0.046951030971 -378.111918004362 0.403547026128 -378.591352492291 -0.479434487930 -378.616208761334 -0.024856269043 -378.622980744148 -0.006771982814 -378.623088000711 -0.000107256563 -378.623093310164 -0.000005309453 -378.623042329555 0.000050980609 -378.623042360589 -0.000000031034 -378.623042384339 -0.000000023751 -378.623042389893 -0.000000005553 -378.623042391496 -0.000000001603 -378.623042391589 -0.000000000093 -378.623042391601 -0.000000000012 -378.623042391604 -0.000000000003 -378.623042392 17 3.769226206600e+02 -1.503845348263e+03 4.400650994039e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=7948587. IVT= 41944 IEndB= 41944 NGot= 402653184 MDV= 395611830 LenX= 395611830 LenY= 395603993 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= 3741 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= 15. Will process 16 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111 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= 402652944 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=7935875. 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= 3741 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 3.38D-15 2.08D-09 XBig12= 6.99D+01 3.81D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.38D-15 2.08D-09 XBig12= 3.84D+01 1.60D+00. 45 vectors produced by pass 2 Test12= 3.38D-15 2.08D-09 XBig12= 1.69D-01 5.65D-02. 45 vectors produced by pass 3 Test12= 3.38D-15 2.08D-09 XBig12= 3.04D-05 6.80D-04. 23 vectors produced by pass 4 Test12= 3.38D-15 2.08D-09 XBig12= 3.76D-09 1.26D-05. 3 vectors produced by pass 5 Test12= 3.38D-15 2.08D-09 XBig12= 4.56D-13 7.56D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 206 with 48 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 52.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 68.334 -2.142 53.381 4.499 1.089 37.000 93.276 -3.182 104.655 10.174 6.698 54.012 (Enter /mnt/data/applications/G09/g09/l716.exe) PT193.300S 2017-04-30T22:41:13.000+02:00 -18.79674 -18.74206 -14.03002 -13.97326 -10.04385 -9.93059 -9.92255 -1.00501 -0.92135 -0.85310 -0.79593 -0.66965 -0.58281 -0.53480 -0.51358 -0.45445 -0.43466 -0.40211 -0.39379 -0.37789 -0.37247 -0.34502 -0.33561 -0.30343 -0.26055 -0.22631 -0.22224 -0.17533 -0.00265 0.03961 0.06204 0.06903 0.11386 0.11886 0.12426 0.13900 0.16884 0.17566 0.19301 0.20817 0.21268 0.24491 0.26665 0.29269 0.29836 0.31426 0.32763 0.35584 0.38042 0.39888 0.41110 0.49322 0.50713 0.54113 0.56457 0.58231 0.60543 0.62630 0.66459 0.67936 0.72252 0.78486 0.79971 0.82679 0.84829 0.89703 0.91961 0.93861 0.94510 0.99146 1.04453 1.08005 1.10592 1.15571 1.20575 1.32796 1.43574 1.58599 1.67452 22.34112 22.50383 22.61162 31.44936 31.45984 41.46150 41.53633 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O N N C C C H H H H H H H H -0.462088 -0.290022 -0.347626 -0.595898 -0.336330 -0.374666 0.228513 0.209101 0.258310 0.245183 0.193945 0.328608 0.288379 0.271436 0.383156 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 O O N N C C C -0.078932 -0.290022 -0.019018 -0.036084 0.131082 0.064462 0.228513 0.00000 5.83197844e-01 -9.04054543e-01 -5.17790911e-01 6.83335426e+01 -2.14175623e+00 5.33814755e+01 4.49885710e+00 1.08949041e+00 3.70002887e+01 -17.4879 -7.0108 -0.0008 -0.0003 0.0005 10.7479 39.0550 72.8864 95.6985 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 38.7260 72.8841 95.6965 102.1450 256.0566 303.5864 372.5017 443.9859 472.5311 515.4738 557.1298 630.2191 704.3571 767.4398 868.7437 963.5249 1031.8036 1043.5353 1112.7763 1154.9679 1189.0845 1267.8269 1287.7930 1306.5549 1326.3001 1375.2423 1451.3208 1477.7624 1495.9049 1639.3986 1694.9805 2918.6433 3017.9769 3052.4084 3093.0184 3525.8377 3580.1055 3586.1091 3657.4617 2.8413 1.3570 4.3522 1.9688 3.1320 3.2270 5.3439 1.2756 1.0900 4.1202 1.1738 4.0430 11.8765 1.2313 2.6855 1.6396 2.8893 3.0573 3.6970 1.6011 1.8589 1.6296 1.3674 1.1073 1.2140 1.3294 1.0925 1.0938 1.9506 1.0970 7.4052 1.0701 1.0616 1.0908 1.1058 1.0452 1.0775 1.0654 1.1005 0.0025 0.0042 0.0235 0.0121 0.1210 0.1752 0.4369 0.1482 0.1434 0.6450 0.2147 0.9461 3.4716 0.4273 1.1941 0.8968 1.8123 1.9615 2.6972 1.2584 1.5485 1.5433 1.3361 1.1137 1.2582 1.4814 1.3558 1.4073 2.5718 1.7372 12.5348 5.3710 5.6968 5.9881 6.2331 7.6557 8.1369 8.0727 8.6739 5.4757 18.0316 3.1409 9.6670 4.2924 5.7604 5.1324 205.8175 359.6130 38.9040 26.5769 12.3368 35.0656 13.5918 16.6651 19.4214 69.6246 111.1835 51.2768 96.4636 63.9097 6.6363 13.2527 6.8687 2.0954 3.5572 13.4623 7.5755 228.8712 37.0097 335.7281 87.8235 33.4688 12.8509 23.9021 1.7158 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