Gaussian 09 GINC-KIMIK2069 CBGUSER 000097697 EM64L-G09RevD.01 21-Jun-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 76.0562 0 1 AuxInfo=1/0/N:6,5,3,4,2,1/E:(3,4)/rA:16NNCCCCHHHHHHHHHH/rB:;s1;s1s3;s1;s2s5;s3;s3;s4;s4;s5;s5;s6;s6;s2;s2;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9724.inp" -scrdir="/scratch/" chk=000097697.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 000097697 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 14 14 12 12 12 12 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 1 2 2 2 3 3 3 4 4 5 5 5 6 6 3 4 5 6 15 16 4 7 8 9 10 6 11 12 13 14 1.4554 1.4556 1.4588 1.4588 1.0192 1.0191 1.5007 1.0819 1.0824 1.082 1.0826 1.5257 1.099 1.0995 1.0958 1.0962 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 6 6 15 1 1 4 4 7 1 1 3 3 9 1 1 1 6 6 11 2 2 2 5 5 13 1 1 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 5 5 15 16 16 7 8 7 8 8 9 10 9 10 10 6 11 12 11 12 12 5 13 14 13 14 14 110.611 110.5589 109.6967 109.3512 106.2735 115.6729 118.7954 117.8916 118.425 115.4314 120.0072 115.5094 118.618 117.7303 114.804 110.1724 108.4843 114.1933 108.2888 109.3872 106.0855 110.167 108.8181 109.2188 110.2901 110.5516 107.7386 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 5 3 3 3 4 4 4 15 15 15 16 16 16 7 7 8 8 1 1 1 11 11 11 12 12 12 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 5 5 5 5 5 5 5 5 5 3 3 4 4 5 5 5 5 5 5 6 6 6 6 6 6 4 4 4 4 6 6 6 6 6 6 6 6 6 7 8 9 10 6 11 12 6 11 12 5 13 14 5 13 14 9 10 9 10 2 13 14 2 13 14 2 13 14 148.5278 4.6361 -4.2366 -148.5634 178.8721 -62.7482 55.3161 112.0453 -129.575 -11.5107 -60.8824 178.0905 60.7243 -177.0619 61.911 -55.4552 -145.6381 0.1269 1.3924 147.1574 179.2433 -60.6142 58.4323 60.7436 -179.1138 -60.0673 -54.4488 65.6938 -175.2597 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 82 100 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 16 16 16 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= 1596 NPrTT= 7906 LenC2= 1571 LenP2D= 5972. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 80 RedAO= T EigKep= 3.94D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00165 0.00412 0.00447 0.02514 0.03019 0.03757 0.04355 0.04488 0.04497 0.04553 0.05329 0.05679 0.05734 0.09039 0.09386 0.12235 0.12362 0.12516 0.12771 0.15899 0.16053 0.16627 0.17303 0.18377 0.21820 0.23158 0.29459 0.29908 0.33038 0.33763 0.33879 0.34074 0.34175 0.34298 0.35702 0.35722 0.35783 0.36005 0.37530 0.41729 0.44500 0.45145 RFO step: Lambda=-1.46337992D-07. 1 2 3 0.00126562 0.00000104 0.00000000 0.00000082 0.00000019 0.00000019 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 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 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 2.84860 2.85397 2.81572 2.79270 1.93721 1.93469 2.87653 2.06838 2.07775 2.07814 2.06833 2.91168 2.09443 2.10938 2.09115 2.10593 2.01885 2.01245 1.98817 1.99721 1.94987 2.01625 2.06299 2.09825 2.04252 2.00682 2.06004 2.01711 2.04291 2.09866 2.00858 1.91982 1.87322 1.98219 1.91398 1.89520 1.87831 1.92083 1.88750 2.00021 1.89957 1.88718 1.86588 2.48835 0.01153 -0.00157 -2.47862 2.74172 -1.46014 0.61367 1.55583 -2.64603 -0.57222 -1.16557 3.04462 0.96554 2.84441 0.77141 -1.30767 -2.58377 0.00059 -0.00484 2.57952 3.11936 -1.09824 0.92261 1.06312 3.12870 -1.13364 -0.98488 1.08071 3.10156 0.00015 0.00003 0.00000 0.00000 -0.00002 -0.00002 0.00001 -0.00002 0.00001 0.00002 -0.00001 0.00003 -0.00002 -0.00001 -0.00001 -0.00003 0.00003 0.00001 0.00000 0.00000 0.00002 0.00004 -0.00004 0.00005 -0.00007 0.00002 -0.00004 0.00000 -0.00003 0.00001 0.00002 -0.00005 0.00000 0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00005 0.00003 0.00005 -0.00001 0.00000 0.00000 0.00002 0.00003 0.00003 0.00000 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00055 0.00039 0.00004 -0.00001 -0.00001 -0.00001 -0.00004 0.00002 0.00005 0.00008 0.00001 0.00008 -0.00009 0.00001 0.00001 -0.00007 0.00021 0.00035 -0.00005 -0.00011 0.00039 -0.00013 -0.00005 0.00042 -0.00041 0.00007 0.00001 -0.00014 -0.00035 0.00020 0.00012 -0.00042 -0.00022 0.00004 0.00043 -0.00004 0.00024 0.00004 -0.00008 -0.00007 -0.00015 0.00013 0.00013 -0.00083 -0.00071 0.00040 0.00036 0.00114 0.00130 0.00147 0.00120 0.00136 0.00153 -0.00201 -0.00180 -0.00186 -0.00243 -0.00223 -0.00228 -0.00009 -0.00012 0.00008 0.00005 -0.00026 -0.00042 -0.00028 0.00000 -0.00016 -0.00002 -0.00051 -0.00067 -0.00053 0.00010 -0.00019 0.00003 0.00007 -0.00009 -0.00007 0.00008 -0.00006 0.00000 -0.00001 -0.00004 0.00006 -0.00001 -0.00007 -0.00005 -0.00006 0.00008 -0.00007 0.00029 0.00030 0.00012 0.00028 -0.00031 0.00014 -0.00032 0.00017 -0.00032 -0.00003 -0.00006 0.00023 0.00006 0.00004 0.00010 0.00000 -0.00015 0.00006 -0.00005 0.00015 0.00005 -0.00005 -0.00005 -0.00008 -0.00003 0.00009 -0.00019 0.00005 0.00045 0.00101 0.00091 0.00091 0.00095 0.00085 0.00085 -0.00015 -0.00021 -0.00019 -0.00090 -0.00096 -0.00093 -0.00011 0.00035 -0.00008 0.00038 0.00008 0.00020 0.00010 0.00003 0.00015 0.00004 0.00014 0.00027 0.00016 0.00065 0.00020 0.00007 0.00006 -0.00009 -0.00009 0.00005 -0.00004 0.00004 0.00007 -0.00003 0.00014 -0.00010 -0.00006 -0.00004 -0.00013 0.00029 0.00028 0.00024 0.00019 0.00051 0.00016 -0.00036 0.00057 -0.00073 0.00024 -0.00031 -0.00017 -0.00041 0.00043 0.00018 -0.00038 -0.00012 0.00004 0.00028 0.00002 0.00019 0.00019 -0.00003 -0.00012 -0.00019 0.00004 0.00010 -0.00074 -0.00090 0.00045 0.00081 0.00216 0.00221 0.00238 0.00215 0.00220 0.00238 -0.00216 -0.00202 -0.00205 -0.00333 -0.00319 -0.00322 -0.00020 0.00022 0.00001 0.00044 -0.00018 -0.00022 -0.00019 0.00003 -0.00001 0.00002 -0.00037 -0.00041 -0.00037 2.84925 2.85417 2.81579 2.79276 1.93712 1.93460 2.87658 2.06833 2.07779 2.07821 2.06830 2.91181 2.09433 2.10932 2.09111 2.10580 2.01914 2.01273 1.98841 1.99740 1.95038 2.01640 2.06263 2.09881 2.04179 2.00706 2.05973 2.01694 2.04249 2.09909 2.00876 1.91944 1.87310 1.98224 1.91426 1.89522 1.87850 1.92101 1.88748 2.00009 1.89937 1.88722 1.86598 2.48761 0.01063 -0.00112 -2.47780 2.74387 -1.45793 0.61606 1.55798 -2.64383 -0.56984 -1.16773 3.04260 0.96349 2.84108 0.76822 -1.31089 -2.58397 0.00081 -0.00483 2.57996 3.11918 -1.09846 0.92243 1.06314 3.12869 -1.13361 -0.98524 1.08030 3.10119 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000154 0.000028 0.003349 0.001266 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.870719e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 1 1 2 2 2 3 3 3 4 4 5 5 5 6 6 3 4 5 6 15 16 4 7 8 9 10 6 11 12 13 14 1.5074 1.5103 1.49 1.4778 1.0251 1.0238 1.5222 1.0945 1.0995 1.0997 1.0945 1.5408 1.1083 1.1162 1.1066 1.1144 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 4 6 6 15 1 1 4 4 7 1 1 3 3 9 1 1 1 6 6 11 2 2 2 5 5 13 1 1 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 5 5 15 16 16 7 8 7 8 8 9 10 9 10 10 6 11 12 11 12 12 5 13 14 13 14 14 115.6719 115.3049 113.9135 114.4315 111.7193 115.5224 118.2004 120.2208 117.0276 114.9821 118.0318 115.5718 117.0499 120.2446 115.083 109.9975 107.3277 113.5713 109.6629 108.5872 107.6195 110.0552 108.1458 114.6035 108.8373 108.1272 106.9072 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 5 5 5 5 3 3 3 4 4 4 15 15 15 16 16 16 7 7 8 8 1 1 1 11 11 11 12 12 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 5 5 5 5 5 5 5 5 3 3 4 4 5 5 5 5 5 5 6 6 6 6 6 6 4 4 4 4 6 6 6 6 6 6 6 6 7 8 9 10 6 11 12 6 11 12 5 13 14 5 13 14 9 10 9 10 2 13 14 2 13 14 2 13 142.5719 0.6609 -0.0898 -142.0143 157.0888 -83.6599 35.1608 89.1422 -151.6065 -32.7858 -66.7822 174.4437 55.3213 162.9725 44.1984 -74.924 -148.0391 0.0338 -0.2772 147.7957 178.7264 -62.9243 52.8619 60.912 179.2613 -64.9525 -56.4292 61.92 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 76.0562 AuxInfo=1/0/N:6,5,3,4,2,1/E:(3,4)/rA:16NNCCCCHHHHHHHHHH/rB:;s1;s1s3;s1;s2s5;s3;s3;s4;s4;s5;s5;s6;s6;s2;s2;/rC:;;;;;;;;;;;;;;;; 0.000000 3.729588 0.000000 1.455428 4.843413 0.000000 1.455583 4.589101 1.500674 0.000000 1.458838 2.447566 2.396107 2.395479 0.000000 2.447695 1.458779 3.747619 3.406526 1.525739 0.000000 2.157142 5.737579 1.081934 2.222988 3.320993 4.557608 0.000000 2.192632 4.865158 1.082437 2.229380 2.526689 4.037870 1.829777 0.000000 2.205576 4.453255 2.231146 1.081955 2.546762 3.513561 3.113149 2.534250 0.000000 2.155932 5.376453 2.221707 1.082606 3.320055 4.084629 2.510553 3.115448 1.823581 0.000000 2.086297 2.683470 2.649988 3.182605 1.099005 2.141978 3.447428 2.500167 3.408701 4.132945 0.000000 2.156827 2.651202 2.678016 2.458421 1.099533 2.156528 3.739361 2.524275 2.135708 3.478597 1.756817 0.000000 2.711582 2.088090 4.056188 3.300925 2.165235 1.095813 4.858585 4.491501 3.307227 3.782066 3.058646 2.531952 0.000000 2.698631 2.093403 4.060883 3.909526 2.168794 1.096157 4.669245 4.479369 4.266754 4.446643 2.482022 3.070691 1.770398 0.000000 3.993286 1.019170 4.961871 5.009673 2.656204 2.041796 5.806060 4.847716 4.953016 5.874341 2.454763 2.948207 2.938245 2.387418 0.000000 4.474716 1.019085 5.704057 5.350181 3.334682 2.037591 6.548549 5.817886 5.243224 6.027920 3.599608 3.605762 2.383993 2.349698 1.630746 0.000000 11.6722811 1.7112929 1.6455220 -9.90578 -0.91095 -0.80920 -0.68447 -0.57665 -0.55781 -0.52789 -0.46054 -0.43725 -0.42000 -0.40014 -0.37305 -0.33310 -0.32664 -0.32376 -0.28572 -0.27270 -0.18487 -0.17370 0.06028 0.07154 0.09056 0.10084 0.11381 0.13017 0.14690 0.15372 0.16933 0.17440 0.18574 0.20198 0.21710 0.23451 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-0.04294 -0.10972 0.07873 -0.07170 0.03924 0.13093 -0.00988 0.00216 0.07359 -0.01516 -0.04448 -0.67773 0.37035 -0.28300 -0.82006 -0.21705 -0.68475 0.41844 0.65276 -0.20925 -0.61585 -0.91157 0.13198 -0.83937 0.02589 0.08585 -0.27227 0.15665 0.00982 0.15945 0.33283 0.13872 -0.14897 0.07259 -0.05342 0.18722 -0.15031 -0.14660 0.00949 -0.34445 0.09785 1.33519 0.30607 0.37797 0.83696 -0.83213 -0.13797 -0.45014 0.23504 -0.51258 1.65424 0.56864 -0.36826 0.03648 0.01902 0.44007 0.00083 0.05046 0.04339 -0.22698 0.28317 -0.01202 -0.01376 -0.01397 -0.03802 -0.07339 -0.01504 0.00008 0.00003 0.00006 0.00002 -0.00002 -0.00009 0.00281 0.11470 -0.06906 -0.08157 -0.02070 -0.00805 0.11540 -0.03475 0.17246 -0.07360 -0.11196 -0.00673 -0.09263 -0.02870 -0.05312 -0.05047 0.02395 -0.04944 -0.06942 0.01727 0.00492 -0.01153 0.01007 0.07625 0.02579 -0.06287 0.06583 -0.03495 0.02640 0.01588 -0.02726 0.03947 -0.04087 -0.00835 0.04101 0.03998 -0.04007 -0.02133 0.06396 0.01806 -0.01335 -0.00162 -0.01083 0.03714 0.01986 0.08185 -0.19784 0.02457 -0.11375 0.16654 0.20594 0.04969 -0.03491 0.04300 -0.05566 0.34547 1.01394 0.57957 -0.33270 -0.00062 -0.03074 -0.07623 -0.02971 -0.05697 -0.13590 -0.36645 0.56278 -0.18833 -0.00174 0.00478 0.00152 0.00318 -0.00906 -0.00283 0.00014 0.00186 0.00063 0.00042 0.00165 0.00043 -0.00930 0.00324 -0.01933 -0.03604 -0.00764 -0.00722 0.08095 -0.02978 0.12392 -0.05290 -0.09432 -0.00164 -0.07040 -0.02587 -0.07159 -0.05326 0.00461 -0.02894 -0.77753 0.21191 0.02209 -0.13023 0.13011 1.30281 -0.10250 -0.34503 0.94823 -0.36775 0.51959 0.03033 -0.70261 0.07412 -0.09618 0.13954 0.25255 0.38940 -0.03772 -0.14100 0.17195 -0.29534 0.17261 -0.06388 -0.05234 0.09474 -0.08245 -0.20336 -0.51798 0.02646 -0.18744 1.17425 0.75608 0.15722 1.11984 -0.18496 0.18538 -1.11062 -1.63104 -0.31923 0.73897 0.08626 -0.14801 0.01798 0.02692 0.24024 -0.07737 0.54165 0.04785 -0.27175 -0.04706 -0.05585 0.00475 0.03751 -0.08408 -0.01412 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 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 H 1S 2S 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 16 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 H 1S|2S|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|16 H 1S|2S 1.15973 0.83032 0.87673 0.80249 0.87503 0.94616 1.12465 -0.01245 0.12884 0.32802 1.15940 0.83102 0.84548 0.78404 0.91942 0.95796 1.18523 0.15812 0.16444 0.52227 1.17420 0.81431 0.75060 0.57221 0.87747 0.88189 0.92893 0.13115 0.11190 0.19020 1.17421 0.81429 0.75221 0.57291 0.89633 0.87504 0.91294 0.16114 0.10844 0.19985 1.17432 0.81416 0.74086 0.60455 0.82742 0.92397 0.90128 0.03936 0.15931 0.18511 1.17429 0.81424 0.73553 0.60177 0.81459 0.93173 0.90146 0.06733 0.22312 0.17247 0.52107 0.23589 0.51987 0.25422 0.51918 0.25136 0.52160 0.23330 0.52021 0.27884 0.51750 0.27653 0.52009 0.25839 0.52156 0.27196 0.51147 0.23979 0.51147 0.22170 -0.1198 -0.7466 0.0250 0.7566 -33.5907 -35.3303 -41.7762 1.4059 5.7177 -0.2581 3.3084 1.5687 -4.8771 1.4059 5.7177 -0.2581 -9.1382 0.2085 -0.7345 -0.4682 -3.1653 -19.2304 6.1903 0.0669 0.0292 1.1459 -701.4607 -120.4778 -94.5007 5.1160 22.5954 4.6126 -0.3991 3.9494 3.2850 -134.3400 -164.3201 -35.8236 -4.5291 -1.7076 -0.3091 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 76.0562 AuxInfo=1/0/N:6,5,3,4,2,1/E:(3,4)/rA:16NNCCCCHHHHHHHHHH/rB:;s1;s1s3;s1;s2s5;s3;s3;s4;s4;s5;s5;s6;s6;s2;s2;/rC:;;;;;;;;;;;;;;;; 0.000000 3.783273 0.000000 1.507414 4.980963 0.000000 1.510256 4.596803 1.522194 0.000000 1.490014 2.473813 2.537420 2.534705 0.000000 2.482825 1.477835 3.833388 3.315134 1.540793 0.000000 2.211808 5.888249 1.094539 2.278662 3.431305 4.679172 0.000000 2.246691 5.045773 1.099496 2.246563 2.698555 4.151720 1.850249 0.000000 2.247507 4.395853 2.246988 1.099706 2.690413 3.327019 3.169700 2.521941 0.000000 2.214912 5.321960 2.278902 1.094512 3.427517 3.937500 2.624410 3.168825 1.851440 0.000000 2.105287 2.732511 2.960448 3.406550 1.108326 2.179831 3.663164 2.991487 3.691651 4.279349 0.000000 2.190049 2.682988 2.706458 2.688585 1.116234 2.171736 3.746806 2.473370 2.437225 3.724335 1.795360 0.000000 2.742113 2.104081 3.985731 3.059036 2.167862 1.106590 4.875754 4.364061 2.864395 3.537627 3.087027 2.500624 0.000000 2.652836 2.190263 4.146562 3.677437 2.164350 1.114410 4.793444 4.671511 3.963484 4.079826 2.526792 3.084285 1.784302 0.000000 4.140944 1.025129 5.308453 5.184166 2.787210 2.112604 6.134561 5.320060 5.108413 5.948029 2.620527 3.100825 2.992374 2.526149 0.000000 4.573449 1.023794 5.823459 5.245084 3.383327 2.117479 6.737333 5.940437 4.963614 5.860820 3.732417 3.554662 2.369243 2.645487 1.695823 0.000000 10.9727278 1.6738158 1.5824007 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= 80 80 80 80 80 MxSgAt= 16 MxSgA2= 16. 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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= 1596 NPrTT= 7906 LenC2= 1567 LenP2D= 5936. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 80 RedAO= T EigKep= 4.59D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 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= 80 80 80 80 80 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -267.346126331286 -267.384475389541 -0.038349058255 -267.473631767840 -0.089156378299 -267.474352570204 -0.000720802364 -267.475767653529 -0.001415083325 -267.475773216956 -0.000005563427 -267.475777045836 -0.000003828879 -267.475765230865 0.000011814971 -267.475765275001 -0.000000044136 -267.475765291575 -0.000000016574 -267.475765298630 -0.000000007055 -267.475765299215 -0.000000000585 -267.475765299237 -0.000000000022 -267.475765299238 -0.000000000001 -267.475765299 14 2.667044181878e+02 -1.111519989835e+03 3.328168928256e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=6192188. IVT= 38742 IEndB= 38742 NGot= 402653184 MDV= 397364023 LenX= 397364023 LenY= 397357182 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= 3240 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.71452218e-02 -2.93746463e-01 9.83999706e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 7 7 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.026303917 -0.002421179 -0.015797102 -0.012286756 -0.001521374 0.009517819 0.028175623 -0.010699256 0.002909617 0.026150924 0.023208696 0.004643064 -0.025102212 -0.007273841 -0.011531070 0.002840410 0.002944893 -0.001153499 0.006505482 -0.004723066 -0.004636213 -0.000798704 -0.006673847 0.007959361 -0.004962987 0.002513695 0.008878615 0.004396608 0.007751558 -0.002065028 -0.001556317 -0.007608706 -0.002092431 0.000410002 0.002758711 0.009031572 0.002602247 0.006143694 0.000777119 0.010534613 -0.000088522 -0.012612793 -0.000513527 -0.011945030 0.004244457 -0.010091490 0.007633576 0.001926513 0.028175623 0.010575370 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -267.488807301651 -267.488848939087 -0.000041637436 -267.488849132636 -0.000000193549 -267.488900538130 -0.000051405494 -267.488900542739 -0.000000004609 -267.488900593253 -0.000000050514 -267.488900594903 -0.000000001650 -267.488900595467 -0.000000000564 -267.488900595479 -0.000000000012 -267.488900595477 0.000000000002 -267.488900595 10 2.661538013214e+02 -1.101661880971e+03 3.283324244274e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=6192188. IVT= 38742 IEndB= 38742 NGot= 402653184 MDV= 397364023 LenX= 397364023 LenY= 397357182 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= 3240 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 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 -13.994477 -13.968743 -9.918943 -9.918512 -9.913249 -9.912409 -0.872760 -0.792495 -0.676732 -0.575741 -0.548674 -0.516350 -0.451289 -0.429760 -0.423482 -0.385337 -0.373697 -0.332300 -0.326912 -0.308913 -0.282684 -0.267898 -0.180352 -0.169836 0.058025 0.066587 0.083657 0.095850 0.103285 0.128914 0.144393 0.150140 0.158743 0.173152 0.180952 0.198493 0.218655 0.227867 0.235666 0.248703 0.269223 0.296257 0.305985 0.319873 0.326657 0.356736 0.373143 0.385312 0.401368 0.413370 0.458332 0.492494 0.509994 0.551586 0.605578 0.647931 0.695383 0.804757 0.833198 0.894542 0.898799 0.939386 0.951339 0.966554 0.991372 1.067591 1.100985 1.107500 1.153238 1.174832 1.223198 1.277648 1.380891 1.487173 22.457868 22.529476 22.598635 22.635138 31.462538 31.508247 22.048922 22.050404 15.957854 15.957249 15.959951 15.958248 1.725971 1.782803 1.569846 1.615542 1.382757 1.380338 1.094486 1.145731 1.135392 1.124861 1.481728 1.221145 1.098899 1.178240 1.428484 1.471945 1.650043 1.656063 1.320879 1.406015 1.373483 1.157968 1.275336 1.148012 1.385025 1.221469 1.242936 1.303374 1.180750 1.218532 1.255643 1.430523 1.220547 1.300967 1.672602 1.278093 1.488412 1.441458 1.270735 1.544877 2.356859 2.414513 1.360852 2.505279 2.709397 1.718304 2.266466 1.982673 1.976828 2.030165 2.213634 2.258745 2.451673 2.996766 3.005566 2.806469 3.231047 2.934335 2.634848 2.621046 2.591749 2.509449 2.618330 2.590079 2.806272 3.072983 3.460545 3.610087 57.408117 57.411634 57.378361 57.382297 80.073851 80.072850 2.661538013214D+02 PT313.100S 2017-06-21T21:56:36.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 N N C C C C H H H H H H H H H H -0.059539 -0.527377 -0.432855 -0.467356 -0.370342 -0.436539 0.243040 0.225905 0.229466 0.245107 0.200948 0.205967 0.221518 0.206479 0.248748 0.266829 0.00000 -9.91241 -0.87276 -0.79250 -0.67673 -0.57574 -0.54867 -0.51635 -0.45129 -0.42976 -0.42348 -0.38534 -0.37370 -0.33230 -0.32691 -0.30891 -0.28268 -0.26790 -0.18035 -0.16984 0.05802 0.06659 0.08366 0.09585 0.10329 0.12891 0.14439 0.15014 0.15874 0.17315 0.18095 0.19849 0.21866 0.22787 0.23567 0.24870 0.26922 0.29626 0.30599 0.31987 0.32666 0.35674 0.37314 0.38531 0.40137 0.41337 0.45833 0.49249 0.50999 0.55159 0.60558 0.64793 0.69538 0.80476 0.83320 0.89454 0.89880 0.93939 0.95134 0.96655 0.99137 1.06759 1.10098 1.10750 1.15324 1.17483 1.22320 1.27765 1.38089 1.48717 22.45787 22.52948 22.59864 22.63514 31.46254 31.50825 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 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-0.02828 -0.75647 -0.16575 -0.34251 -0.11215 0.03264 1.23221 -0.63944 0.29607 -0.92020 -0.52306 0.47508 0.13178 -0.44790 0.08540 -0.22387 -0.31689 -0.14587 -0.36203 0.11586 -0.22184 0.08100 -0.10371 0.09766 0.12259 0.24258 0.05116 0.22317 0.07501 -0.62489 0.17523 -0.48973 -1.02879 0.38417 -0.25602 1.25467 0.42328 -0.24776 -0.30195 -1.72677 0.35251 0.81169 0.07903 0.02445 -0.04847 -0.20317 -0.19092 -0.03622 0.40923 0.07125 -0.12147 -0.05694 -0.04177 0.00468 -0.03250 -0.07458 -0.01297 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 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 H 1S 2S 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 16 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 H 1S|2S|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|16 H 1S|2S 1.15984 0.83032 0.87572 0.82756 0.85778 0.91507 1.12108 0.01844 0.14062 0.35835 1.15930 0.83125 0.83066 0.76326 0.92424 0.94285 1.21060 0.19299 0.16210 0.56131 1.17430 0.81435 0.74912 0.59261 0.85074 0.87872 0.91239 0.13612 0.11210 0.18961 1.17430 0.81434 0.74934 0.59352 0.88070 0.84973 0.91130 0.16848 0.08830 0.19091 1.17440 0.81420 0.74122 0.61252 0.80273 0.91167 0.90144 0.03912 0.16323 0.20149 1.17435 0.81432 0.73380 0.61079 0.79582 0.91040 0.91334 0.05719 0.17655 0.20215 0.51512 0.24796 0.51239 0.27458 0.51214 0.27204 0.51525 0.24788 0.51511 0.27073 0.51045 0.29787 0.51606 0.27460 0.51317 0.27878 0.50307 0.23533 0.50312 0.21934 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 N N C C C C H H H H H H H H H H -0.104778 -0.578537 -0.410061 -0.420934 -0.362016 -0.388700 0.236923 0.213027 0.215827 0.236864 0.214166 0.191682 0.209348 0.208053 0.261603 0.277534 0.00000 -2.17547887e-01 6.55725920e-02 1.55902081e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5530 0.1667 0.3963 0.7004 -32.1031 -35.1895 -41.8884 -0.0710 4.2228 0.0866 4.2906 1.2042 -5.4947 -0.0710 4.2228 0.0866 -16.5966 5.7151 0.8620 -2.3938 1.4944 -11.6178 5.4971 2.7538 -0.2322 -3.4224 -692.3254 -133.6662 -91.4801 -15.0163 -1.7308 4.7519 3.8577 3.7568 2.5585 -135.6052 -167.2806 -37.1576 3.6464 -2.3324 -2.0180 0 -267.4889006 5.444E-9 5.455E-5 3.1899267,0.895274,-4.0852007,-0.0527523,3.1395223,0.06442 C01 [X(C4H10N2)] -0.2175479 0.0655726 0.1559021 @ -0.000190047 0.000056793 -0.000029382 -0.000066934 -0.000014027 -0.000059439 0.000232788 -0.000073049 -0.000041413 0.000061181 0.000048985 0.000003619 -0.000022549 -0.000073722 0.000020850 0.000006626 0.000041225 -0.000053604 -0.000010926 -0.000016041 0.000017087 -0.000050989 0.000043741 0.000027945 -0.000014027 -0.000046793 0.000037588 -0.000024232 0.000005852 0.000010095 0.000025421 0.000014581 -0.000002457 0.000001817 0.000013713 -0.000016457 -0.000000356 -0.000013698 0.000015112 -0.000007692 0.000000423 0.000027811 0.000026733 0.000009893 0.000013192 0.000033185 0.000002125 0.000029451 76.0562 AuxInfo=1/0/N:6,5,3,4,2,1/E:(3,4)/rA:16NNCCCCHHHHHHHHHH/rB:;s1;s1s3;s1;s2s5;s3;s3;s4;s4;s5;s5;s6;s6;s2;s2;/rC:;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000097697 EM64L-G09RevD.01 21-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 42 C1[X(C4H10N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 76.0562 0 1 AuxInfo=1/0/N:6,5,3,4,2,1/E:(3,4)/rA:16NNCCCCHHHHHHHHHH/rB:;s1;s1s3;s1;s2s5;s3;s3;s4;s4;s5;s5;s6;s6;s2;s2;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10227.inp" -scrdir="/scratch/" chk=000097697-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 000097697 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 14 14 12 12 12 12 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000192 0.000063 0.018131 0.005694 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.103735e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 239.6867397225 80 184 80 24 24 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 16 16 16 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 76.0562 AuxInfo=1/0/N:6,5,3,4,2,1/E:(3,4)/rA:16NNCCCCHHHHHHHHHH/rB:;s1;s1s3;s1;s2s5;s3;s3;s4;s4;s5;s5;s6;s6;s2;s2;/rC:;;;;;;;;;;;;;;;; 0.000000 3.783272 0.000000 1.507414 4.980963 0.000000 1.510257 4.596804 1.522195 0.000000 1.490014 2.473812 2.537421 2.534706 0.000000 2.482825 1.477835 3.833389 3.315135 1.540793 0.000000 2.211808 5.888249 1.094538 2.278662 3.431305 4.679172 0.000000 2.246691 5.045773 1.099497 2.246564 2.698555 4.151721 1.850248 0.000000 2.247508 4.395852 2.246989 1.099707 2.690414 3.327019 3.169700 2.521942 0.000000 2.214912 5.321960 2.278902 1.094511 3.427518 3.937500 2.624410 3.168825 1.851441 0.000000 2.105287 2.732510 2.960448 3.406551 1.108325 2.179832 3.663164 2.991487 3.691651 4.279349 0.000000 2.190049 2.682988 2.706458 2.688586 1.116233 2.171735 3.746806 2.473371 2.437224 3.724335 1.795360 0.000000 2.742113 2.104081 3.985731 3.059036 2.167862 1.106590 4.875753 4.364061 2.864395 3.537626 3.087027 2.500623 0.000000 2.652835 2.190262 4.146561 3.677437 2.164350 1.114410 4.793444 4.671511 3.963483 4.079825 2.526792 3.084284 1.784302 0.000000 4.140944 1.025130 5.308453 5.184167 2.787210 2.112604 6.134561 5.320060 5.108413 5.948028 2.620527 3.100825 2.992375 2.526149 0.000000 4.573449 1.023794 5.823459 5.245084 3.383327 2.117479 6.737334 5.940438 4.963614 5.860820 3.732417 3.554662 2.369243 2.645487 1.695824 0.000000 C4H10N2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 76.0562 AuxInfo=1/0/N:6,5,3,4,2,1/E:(3,4)/rA:16NNCCCCHHHHHHHHHH/rB:;s1;s1s3;s1;s2s5;s3;s3;s4;s4;s5;s5;s6;s6;s2;s2;/rC:;;;;;;;;;;;;;;;; 10.9727242 1.6738157 1.5824005 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= 1596 NPrTT= 7906 LenC2= 1567 LenP2D= 5936. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 80 RedAO= T EigKep= 4.59D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 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= 80 80 80 80 80 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -267.369744508518 -267.404518192358 -0.034773683840 -267.486786243352 -0.082268050994 -267.487451953471 -0.000665710119 -267.488907688612 -0.001455735141 -267.488910573890 -0.000002885277 -267.488913601450 -0.000003027561 -267.488903894315 0.000009707136 -267.488903929061 -0.000000034746 -267.488903946221 -0.000000017160 -267.488903952846 -0.000000006625 -267.488903953799 -0.000000000952 -267.488903953827 -0.000000000028 -267.488903953826 0.000000000001 -267.488903954 14 2.661537766366e+02 -1.101661811245e+03 3.283323909323e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=6192324. IVT= 38878 IEndB= 38878 NGot= 402653184 MDV= 397363887 LenX= 397363887 LenY= 397357046 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= 3240 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= 16. Will process 17 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111 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= 402652940 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=6182852. 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= 3240 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 2.64D-15 1.96D-09 XBig12= 5.26D+01 2.80D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.64D-15 1.96D-09 XBig12= 4.75D+00 5.91D-01. 48 vectors produced by pass 2 Test12= 2.64D-15 1.96D-09 XBig12= 1.13D-02 1.42D-02. 48 vectors produced by pass 3 Test12= 2.64D-15 1.96D-09 XBig12= 1.58D-06 2.11D-04. 19 vectors produced by pass 4 Test12= 2.64D-15 1.96D-09 XBig12= 6.04D-11 1.16D-06. 3 vectors produced by pass 5 Test12= 2.64D-15 1.96D-09 XBig12= 8.88D-16 4.17D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 214 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 56.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 68.016 -0.085 55.242 -1.099 0.547 45.088 91.466 0.147 90.296 -1.324 2.650 74.453 (Enter /mnt/data/applications/G09/g09/l716.exe) PT190.800S 2017-06-21T21:57:31.000+02:00 -13.99448 -13.96874 -9.91894 -9.91851 -9.91325 -9.91241 -0.87277 -0.79249 -0.67673 -0.57574 -0.54867 -0.51635 -0.45129 -0.42976 -0.42348 -0.38534 -0.37370 -0.33230 -0.32691 -0.30891 -0.28268 -0.26790 -0.18035 -0.16984 0.05802 0.06659 0.08366 0.09585 0.10328 0.12891 0.14439 0.15014 0.15875 0.17316 0.18095 0.19850 0.21865 0.22787 0.23567 0.24870 0.26922 0.29626 0.30598 0.31987 0.32665 0.35673 0.37314 0.38532 0.40136 0.41336 0.45833 0.49250 0.51000 0.55159 0.60557 0.64794 0.69538 0.80474 0.83320 0.89455 0.89880 0.93939 0.95134 0.96656 0.99137 1.06759 1.10098 1.10750 1.15324 1.17483 1.22319 1.27765 1.38088 1.48716 22.45787 22.52948 22.59863 22.63514 31.46254 31.50824 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 N N C C C C H H H H H H H H H H -0.104851 -0.578551 -0.410000 -0.420946 -0.361982 -0.388629 0.236924 0.213006 0.215827 0.236871 0.214161 0.191673 0.209330 0.208038 0.261599 0.277532 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 N N C C C C -0.104851 -0.039420 0.039929 0.031752 0.043852 0.028738 0.00000 -2.14969477e-01 4.93546879e-02 1.65257004e-01 6.80155608e+01 -8.54027112e-02 5.52421245e+01 -1.09853719e+00 5.46637007e-01 4.50881748e+01 -11.7162 0.0003 0.0006 0.0012 3.1214 16.3033 92.9091 105.0372 174.8668 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 92.2268 104.8072 174.8585 220.1266 340.9899 390.0579 433.6878 610.5919 723.7158 791.0764 816.5082 821.8616 943.6696 985.0291 998.5819 1056.5280 1066.1454 1076.1622 1105.6296 1122.7054 1138.3936 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