Gaussian 09 GINC-KIMIK2069 CBGUSER 000140999 EM64L-G09RevD.01 15-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 74.06020000000001 0 1 AuxInfo=1/0/N:4,5,6,3,2,1/E:(1,2)/rA:17NCCCCCHHHHHHHHHHH/rB:s1;s1s2;s2;s2;s1;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6548.inp" -scrdir="/scratch/" chk=000140999.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 000140999 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 1 2 2 2 3 3 4 4 4 5 5 5 6 6 6 2 3 6 3 4 5 7 8 9 10 11 12 13 14 15 16 17 1.4574 1.4572 1.4534 1.5007 1.4887 1.4893 1.0829 1.0835 1.0955 1.0962 1.0955 1.0966 1.0948 1.0956 1.0961 1.0964 1.0959 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 3 1 1 3 3 4 1 1 2 2 7 2 2 2 9 9 10 2 2 2 12 12 13 1 1 1 15 15 16 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 4 5 4 5 5 7 8 7 8 8 9 10 11 10 11 11 12 13 14 13 14 14 15 16 17 16 17 17 113.0592 110.7052 116.1629 120.5732 117.7323 118.0903 114.3745 119.5236 115.3177 119.6146 118.7455 113.8983 110.5858 112.5856 110.6071 107.4586 108.0096 107.4077 110.1617 114.0818 110.8579 105.7902 107.144 108.465 108.1413 116.6271 110.7529 105.857 106.2738 108.5991 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 6 2 2 2 3 3 3 4 4 5 5 1 1 1 3 3 3 5 5 5 1 1 1 3 3 3 4 4 4 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 6 6 6 6 6 6 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 4 5 7 8 15 16 17 15 16 17 7 8 7 8 9 10 11 9 10 11 9 10 11 12 13 14 12 13 14 12 13 14 149.9098 4.3949 -2.9516 -144.4827 174.8618 55.7896 -69.0662 107.5 -11.5721 -136.428 -145.9627 1.5245 -1.9534 145.5338 -90.1495 30.0714 150.2421 -157.1977 -36.9768 83.1939 57.4942 177.7151 -62.1142 -171.8098 -53.0188 69.7699 -103.0749 15.7161 138.5048 42.1016 160.8926 -76.3187 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 89 102 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 17 17 17 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= 8415 LenC2= 1703 LenP2D= 6566. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 82 RedAO= T EigKep= 3.43D-03 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 89 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00168 0.00652 0.00931 0.02307 0.02864 0.03912 0.04654 0.05623 0.05764 0.05912 0.06010 0.06050 0.07080 0.07820 0.12096 0.12517 0.14853 0.15935 0.15996 0.16000 0.16003 0.16012 0.16067 0.16278 0.16647 0.17300 0.18914 0.19713 0.25955 0.30951 0.32942 0.33713 0.33822 0.34066 0.34113 0.34162 0.34168 0.34202 0.34212 0.34385 0.34533 0.34868 0.35628 0.35748 0.40809 RFO step: Lambda=-2.19110119D-07. 1 2 3 0.00234091 0.00000467 0.00000000 0.00000462 0.00000123 0.00000123 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 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 2.87694 2.85442 2.80120 2.88597 2.88095 2.88807 2.08135 2.07131 2.09140 2.08404 2.09132 2.09015 2.08577 2.09168 2.08832 2.10549 2.08811 2.10106 2.04815 1.97630 2.11499 2.07669 2.07246 1.99738 2.05598 2.02265 2.03829 2.10827 2.00109 1.93294 1.92404 1.93681 1.88276 1.88693 1.89895 1.91599 1.96839 1.93531 1.87553 1.87812 1.88733 1.88480 2.01660 1.90166 1.88010 1.88667 1.89029 2.49095 0.01569 0.08093 -2.38460 2.80026 0.69440 -1.43762 1.57643 -0.52943 -2.66145 -2.62617 -0.04911 -0.05193 2.52513 -1.54347 0.53884 2.64388 -2.70728 -0.62497 1.48007 0.97832 3.06063 -1.11751 -2.82290 -0.73214 1.38737 -1.60659 0.48416 2.60368 0.99241 3.08316 -1.08051 -0.00009 0.00001 -0.00001 -0.00004 0.00010 0.00005 0.00001 0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00004 0.00002 0.00001 0.00002 0.00003 0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00002 -0.00006 -0.00003 0.00000 0.00003 0.00003 0.00002 -0.00002 -0.00004 -0.00002 0.00004 0.00002 0.00002 -0.00002 -0.00003 -0.00002 0.00004 0.00003 0.00001 -0.00005 -0.00003 0.00002 -0.00003 0.00003 0.00001 0.00004 0.00001 -0.00001 0.00002 0.00001 0.00002 0.00000 0.00001 0.00005 0.00003 0.00005 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00002 -0.00001 0.00001 -0.00001 0.00002 0.00003 0.00002 0.00001 0.00003 0.00001 -0.00078 -0.00016 -0.00006 -0.00001 0.00028 0.00016 0.00000 0.00004 0.00003 0.00003 -0.00003 -0.00009 0.00006 -0.00002 -0.00017 0.00007 0.00006 0.00020 0.00056 -0.00011 0.00059 0.00016 0.00019 -0.00053 0.00032 -0.00071 0.00080 -0.00017 -0.00009 -0.00002 0.00010 -0.00029 0.00004 0.00009 0.00008 -0.00013 0.00007 0.00007 0.00006 -0.00001 -0.00007 -0.00008 0.00001 -0.00001 0.00015 0.00002 -0.00009 -0.00094 -0.00067 -0.00064 0.00009 -0.00045 -0.00058 -0.00047 -0.00099 -0.00113 -0.00102 -0.00023 0.00077 -0.00073 0.00027 0.00168 0.00179 0.00177 0.00159 0.00169 0.00167 0.00185 0.00196 0.00194 0.00245 0.00248 0.00250 0.00286 0.00289 0.00291 0.00258 0.00262 0.00263 -0.00031 0.00014 -0.00009 -0.00013 0.00021 0.00009 -0.00002 0.00003 -0.00006 -0.00003 0.00002 0.00004 0.00002 0.00001 0.00006 0.00005 -0.00002 0.00023 0.00030 0.00030 -0.00008 0.00010 -0.00017 -0.00012 0.00038 0.00032 -0.00041 -0.00035 0.00016 -0.00043 -0.00007 0.00020 0.00005 0.00013 0.00012 -0.00004 -0.00017 -0.00014 0.00019 0.00011 0.00007 0.00009 -0.00022 -0.00015 0.00019 0.00012 -0.00001 -0.00028 -0.00039 0.00086 -0.00044 0.00134 0.00118 0.00146 0.00115 0.00099 0.00127 0.00098 -0.00011 0.00057 -0.00053 0.00252 0.00227 0.00251 0.00221 0.00195 0.00219 0.00263 0.00237 0.00261 0.00196 0.00207 0.00194 0.00203 0.00214 0.00201 0.00171 0.00182 0.00169 -0.00109 -0.00003 -0.00015 -0.00014 0.00049 0.00025 -0.00002 0.00007 -0.00003 0.00000 -0.00001 -0.00005 0.00009 -0.00001 -0.00011 0.00011 0.00004 0.00043 0.00086 0.00019 0.00051 0.00026 0.00002 -0.00065 0.00070 -0.00039 0.00039 -0.00052 0.00007 -0.00045 0.00003 -0.00009 0.00009 0.00023 0.00021 -0.00017 -0.00009 -0.00007 0.00025 0.00010 0.00000 0.00001 -0.00020 -0.00016 0.00033 0.00015 -0.00010 -0.00123 -0.00106 0.00022 -0.00035 0.00090 0.00059 0.00099 0.00016 -0.00014 0.00026 0.00075 0.00066 -0.00017 -0.00026 0.00421 0.00405 0.00427 0.00380 0.00365 0.00387 0.00448 0.00433 0.00455 0.00441 0.00456 0.00444 0.00489 0.00503 0.00492 0.00429 0.00443 0.00432 2.87585 2.85439 2.80105 2.88583 2.88145 2.88832 2.08133 2.07138 2.09136 2.08404 2.09131 2.09010 2.08586 2.09167 2.08822 2.10561 2.08815 2.10149 2.04901 1.97649 2.11550 2.07695 2.07247 1.99673 2.05668 2.02226 2.03868 2.10774 2.00116 1.93249 1.92407 1.93672 1.88285 1.88715 1.89915 1.91583 1.96830 1.93524 1.87579 1.87821 1.88733 1.88481 2.01639 1.90150 1.88043 1.88682 1.89020 2.48972 0.01463 0.08115 -2.38495 2.80116 0.69499 -1.43663 1.57659 -0.52957 -2.66120 -2.62542 -0.04845 -0.05210 2.52487 -1.53926 0.54289 2.64816 -2.70348 -0.62132 1.48394 0.98281 3.06496 -1.11296 -2.81848 -0.72759 1.39182 -1.60170 0.48920 2.60860 0.99669 3.08759 -1.07619 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000097 0.000028 0.009190 0.002341 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.774619e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 1 2 2 2 3 3 4 4 4 5 5 5 6 6 6 2 3 6 3 4 5 7 8 9 10 11 12 13 14 15 16 17 1.5224 1.5105 1.4823 1.5272 1.5245 1.5283 1.1014 1.0961 1.1067 1.1028 1.1067 1.1061 1.1037 1.1069 1.1051 1.1142 1.105 -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 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 2 3 1 1 3 3 4 1 1 2 2 7 2 2 2 9 9 10 2 2 2 12 12 13 1 1 1 15 15 16 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 4 5 4 5 5 7 8 7 8 8 9 10 11 10 11 11 12 13 14 13 14 14 15 16 17 16 17 17 120.3816 117.3504 113.2338 121.1798 118.9856 118.743 114.4417 117.7988 115.8894 116.7855 120.7949 114.6539 110.7492 110.2392 110.9713 107.874 108.1129 108.8018 109.7784 112.7805 110.885 107.4601 107.6083 108.136 107.991 115.5424 108.957 107.7217 108.0984 108.3059 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 6 6 6 6 2 2 2 3 3 3 4 4 5 5 1 1 1 3 3 3 5 5 5 1 1 1 3 3 3 4 4 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 6 6 6 6 6 6 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 4 5 7 8 15 16 17 15 16 17 7 8 7 8 9 10 11 9 10 11 9 10 11 12 13 14 12 13 14 12 13 142.7209 0.8987 4.637 -136.6277 160.4432 39.7861 -82.3698 90.3228 -30.3343 -152.4901 -150.4685 -2.8136 -2.9754 144.6794 -88.4342 30.8732 151.4833 -155.1154 -35.808 84.802 56.0539 175.3613 -64.0287 -161.74 -41.9486 79.4905 -92.0508 27.7406 149.1797 56.8607 176.652 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 74.06020000000001 AuxInfo=1/0/N:4,5,6,3,2,1/E:(1,2)/rA:17NCCCCCHHHHHHHHHHH/rB:s1;s1s2;s2;s2;s1;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;/rC:;;;;;;;;;;;;;;;;; 0.000000 1.457379 0.000000 1.457207 1.500707 0.000000 2.500721 1.488738 2.558857 0.000000 2.559315 1.489333 2.564184 2.502907 0.000000 1.453382 2.428072 2.394444 3.723525 2.786527 0.000000 2.202573 2.242970 1.082892 3.481955 2.762591 2.539876 0.000000 2.155902 2.233870 1.083532 2.739524 3.478813 3.301770 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0.34801 0.01604 0.01815 0.00511 -0.00435 0.00190 0.01224 -0.00139 -0.00070 -0.00053 0.00414 -0.00113 -0.00006 -0.00105 0.00464 0.01133 -0.00030 0.03397 0.03268 -0.00684 0.06497 -0.00703 -0.08361 0.01609 -0.09062 -0.09360 0.03335 -0.00775 -0.06507 0.06350 0.20823 -0.31528 -0.80274 -0.34978 0.08078 -0.32763 -0.91148 0.35657 0.15754 -0.58045 -0.36502 -0.44651 0.37419 -0.49206 -0.59711 0.07554 1.28108 -0.12168 0.79027 0.08133 0.55079 0.11375 -0.23557 -0.51408 -0.10720 0.34654 0.51964 0.03016 0.08557 0.07960 -0.19745 -0.50954 0.40006 0.80396 0.05549 0.28958 0.18969 -0.89771 0.94886 -0.46405 0.91150 -1.02681 0.96073 -1.13866 -0.49352 0.13913 -0.34409 -1.57448 0.15126 0.82737 0.20647 -0.19882 0.46744 0.00529 -0.16641 -0.03857 0.08813 -0.00961 0.06465 -0.00019 -0.00020 -0.00018 -0.00045 -0.00018 -0.00004 0.01794 -0.04686 0.08332 0.04187 0.04876 0.09835 -0.06591 0.00115 0.10902 0.10643 -0.11599 0.10650 -0.04474 -0.02489 -0.00410 0.16034 0.01816 -0.01087 0.02605 -0.00396 0.02435 -0.01583 0.03514 -0.01971 0.07879 0.02387 -0.00724 -0.03257 0.08607 -0.05182 0.04233 -0.01479 -0.03898 -0.01897 0.02506 -0.02845 -0.07042 0.04545 0.09881 -0.02125 -0.00509 -0.00434 -0.07613 0.05296 -0.00326 -0.01901 0.04449 -0.03066 -0.02212 0.09162 0.05127 -0.11939 0.00187 -0.14921 0.23340 -0.11329 0.12947 -0.12648 -0.85497 0.11123 0.69848 0.14609 0.31145 0.25015 -0.64215 0.18871 -0.08759 0.31339 0.22417 0.36025 0.01878 0.01867 0.00346 -0.00130 0.00137 0.01223 -0.00050 0.00017 0.00049 0.00443 -0.00040 -0.00005 -0.00858 -0.00005 0.00837 0.01102 0.01358 0.03321 -0.04768 -0.01940 0.07315 0.04733 -0.07964 0.07338 -0.02445 -0.03605 -0.01951 0.15784 0.04183 0.00998 -0.04313 -0.56351 -0.10018 -0.13027 0.70941 -0.20580 1.13168 -0.40884 -0.32952 -0.03524 1.41016 -0.61758 0.42199 -0.00837 -0.71631 -0.03098 0.40257 -0.23856 -0.65248 0.35911 0.80631 -0.10295 0.32219 -0.04499 0.29857 0.72426 0.06136 -0.31052 0.17921 0.31664 -0.45266 -0.09894 0.64305 0.26744 -0.77113 -0.11647 -0.88207 1.07461 -0.27666 1.04712 1.25081 -0.17495 -1.10474 -0.36300 -0.17932 -0.03942 1.44577 -0.38936 0.18416 -0.03470 -0.08680 0.24138 -0.05322 -0.16826 -0.04784 0.06637 -0.01803 0.03632 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 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 17 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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|17 H 1S|2S 1.15971 0.83034 0.87185 0.82228 0.89652 1.06121 0.99335 0.02258 0.23319 0.20734 1.17423 0.81412 0.75374 0.34670 0.84381 0.88737 0.88888 -0.07266 -0.07095 0.02755 1.17420 0.81427 0.74723 0.58822 0.92257 0.94685 0.81978 0.18830 0.25793 0.11901 1.17420 0.81425 0.72913 0.68964 0.89454 0.92728 0.91921 0.16118 0.23695 0.21142 1.17417 0.81426 0.72654 0.69318 0.93406 0.88486 0.92660 0.21560 0.13896 0.23171 1.17424 0.81431 0.73849 0.68150 0.86517 0.89471 0.94696 0.15565 0.19959 0.19867 0.52036 0.25728 0.52169 0.23958 0.51441 0.27158 0.51234 0.25139 0.51388 0.27879 0.51255 0.26124 0.51580 0.26813 0.51351 0.26947 0.51701 0.23644 0.51926 0.29186 0.51676 0.26013 -0.1376 -1.4389 -1.0400 1.7808 -37.2176 -39.3533 -39.0445 -1.5437 -0.8685 -1.6957 1.3209 -0.8149 -0.5060 -1.5437 -0.8685 -1.6957 4.3889 7.9283 0.2772 -1.8391 1.0419 0.0373 1.0658 -0.6108 -1.2480 -0.8522 -411.3692 -238.3721 -139.7987 11.2985 11.5167 1.4850 -3.4127 -0.4734 -2.5837 -110.6308 -91.6373 -61.4728 1.8889 0.6286 0.6664 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 74.06020000000001 AuxInfo=1/0/N:4,5,6,3,2,1/E:(1,2)/rA:17NCCCCCHHHHHHHHHHH/rB:s1;s1s2;s2;s2;s1;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;/rC:;;;;;;;;;;;;;;;;; 0.000000 1.522413 0.000000 1.510492 1.527191 0.000000 2.544233 1.524535 2.629262 0.000000 2.657561 1.528301 2.629216 2.566715 0.000000 1.482331 2.607249 2.556613 3.834806 3.063553 0.000000 2.246425 2.249762 1.101401 3.557699 2.782084 2.728295 0.000000 2.220092 2.290789 1.096088 2.854707 3.565371 3.423865 1.849771 0.000000 3.047174 2.178195 3.524500 1.106719 2.809993 4.106594 4.404619 3.878692 0.000000 2.612659 2.168799 2.759557 1.102826 3.509973 4.038505 3.829848 2.626520 1.786131 0.000000 3.452795 2.180970 3.111519 1.106681 2.874389 4.734523 3.899734 3.195197 1.791959 1.796573 0.000000 3.548911 2.168656 3.151129 2.801458 1.106060 4.117356 3.234939 3.913007 3.114798 3.825868 2.663422 0.000000 2.879106 2.204600 2.766404 3.531535 1.103744 2.829923 2.503102 3.814886 3.844724 4.357714 3.864769 1.781630 0.000000 3.102348 2.183341 3.507421 2.857520 1.106871 3.307475 3.767725 4.431729 2.653151 3.832430 3.287143 1.785842 1.789967 0.000000 2.104864 3.486842 3.042868 4.630139 4.114027 1.105093 3.148795 3.688902 4.973446 4.616617 5.548326 5.130201 3.810461 4.411430 0.000000 2.205210 2.859034 2.746004 4.296441 2.830680 1.114179 2.489968 3.751204 4.617822 4.695261 5.031743 3.817914 2.213649 3.189386 1.792262 0.000000 2.117189 3.044869 3.436097 4.042602 3.304696 1.104980 3.723044 4.294134 4.011738 4.304398 5.021116 4.409098 3.208167 3.168845 1.789101 1.798821 0.000000 4.9201769 2.9160351 2.5011471 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= 82 82 82 82 82 MxSgAt= 17 MxSgA2= 17. 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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= 8415 LenC2= 1701 LenP2D= 6516. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 82 RedAO= T EigKep= 3.91D-03 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 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= 82 82 82 82 82 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -251.292931607124 -251.351296819189 -0.058365212065 -251.457862491334 -0.106565672144 -251.457742951966 0.000119539367 -251.459116223423 -0.001373271457 -251.459151550291 -0.000035326868 -251.459154218690 -0.000002668399 -251.459259232287 -0.000105013597 -251.459259267190 -0.000000034902 -251.459259279308 -0.000000012118 -251.459259286273 -0.000000006966 -251.459259286602 -0.000000000329 -251.459259286617 -0.000000000015 -251.459259286617 0.000000000000 -251.459259287 14 2.507444853690e+02 -1.099039756533e+03 3.392364423864e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=6741538. IVT= 39740 IEndB= 39740 NGot= 402653184 MDV= 396821539 LenX= 396821539 LenY= 396814374 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= 3403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.41520770e-02 -5.66113768e-01 -4.09177533e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.027240283 0.003298172 0.023098111 -0.023365312 -0.001931442 -0.017538526 -0.014409967 0.024548518 -0.025575136 -0.012373924 0.006220694 0.008836181 -0.004512505 -0.019159274 -0.003915441 0.027970969 0.000679029 0.020594876 0.005425121 -0.005983801 -0.006810455 -0.002771017 0.007703272 -0.003977706 -0.003091496 -0.002910334 0.007017604 0.003057072 0.004254421 0.001076969 -0.005729614 -0.001532699 -0.003953371 -0.005905954 -0.000883982 -0.001307443 0.004685311 -0.001605150 -0.001327765 0.000191751 -0.005820024 0.006044849 0.006246779 0.003580365 0.001476079 -0.001510247 -0.005775339 -0.007951773 -0.001147251 -0.004682426 0.004212949 0.027970969 0.010987380 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -251.472510531247 -251.472522478173 -0.000011946926 -251.472522087545 0.000000390628 -251.472522616234 -0.000000528689 -251.472522622741 -0.000000006507 -251.472522623257 -0.000000000516 -251.472522623267 -0.000000000010 -251.472522623267 0.000000000000 -251.472522623 8 2.501429858178e+02 -1.083386550781e+03 3.318656176971e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=6740079. IVT= 39740 IEndB= 39740 NGot= 402653184 MDV= 396821539 LenX= 396821539 LenY= 396814374 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= 3403 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 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 -13.987781 -9.933324 -9.910601 -9.907811 -9.888986 -9.877187 -0.866275 -0.688965 -0.642626 -0.616464 -0.536135 -0.476661 -0.422133 -0.413447 -0.388467 -0.372877 -0.347633 -0.343626 -0.335860 -0.327947 -0.301208 -0.262855 -0.253003 -0.170308 0.072175 0.085390 0.094214 0.102358 0.120349 0.125627 0.128658 0.139139 0.157854 0.171086 0.179213 0.187804 0.198411 0.208034 0.219390 0.225995 0.241261 0.251407 0.266189 0.293735 0.299938 0.323145 0.337045 0.356311 0.377784 0.390353 0.394987 0.445664 0.455563 0.487703 0.501027 0.579850 0.602683 0.682949 0.747686 0.774529 0.887223 0.898353 0.945814 0.967359 1.028406 1.043382 1.062244 1.102971 1.115908 1.145209 1.159502 1.184744 1.213898 1.229512 1.289443 1.439285 22.426052 22.565311 22.600156 22.646244 22.659392 31.517512 22.049006 15.959779 15.957130 15.958119 15.956490 15.956275 1.704570 1.498902 1.401125 1.373221 1.426843 1.489589 1.116955 1.079451 0.980434 1.028332 1.018189 1.097001 1.051075 1.079220 1.233693 1.443629 1.510696 1.701770 1.500998 1.322296 1.410197 1.233292 1.139269 1.062617 1.149325 0.977545 1.229884 0.931869 1.181714 0.807402 0.982753 1.151137 1.373681 1.182796 1.166781 1.228315 1.330284 1.579769 1.446020 1.221939 1.775262 2.166351 2.058340 2.582635 1.665415 2.557989 2.323082 1.930841 1.910761 1.688617 2.046139 2.141331 2.203706 2.234396 3.112841 3.055999 3.041467 3.136827 2.561516 2.601217 2.586008 2.609573 2.557202 2.651886 2.579229 2.729815 2.564883 2.665476 2.677727 4.043603 57.415097 57.396799 57.396578 57.391021 57.377758 80.072445 2.501429858178D+02 PT311.600S 2017-07-15T00:17:41.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 N C C C C C H H H H H H H H H H H -0.098380 0.407213 -0.578359 -0.757796 -0.739947 -0.669279 0.222368 0.238724 0.214012 0.236270 0.207334 0.226210 0.216065 0.217014 0.246554 0.188885 0.223111 0.00000 -9.87719 -0.86628 -0.68896 -0.64263 -0.61646 -0.53613 -0.47666 -0.42213 -0.41345 -0.38847 -0.37288 -0.34763 -0.34363 -0.33586 -0.32795 -0.30121 -0.26285 -0.25300 -0.17031 0.07218 0.08539 0.09421 0.10236 0.12035 0.12563 0.12866 0.13914 0.15785 0.17109 0.17921 0.18780 0.19841 0.20803 0.21939 0.22599 0.24126 0.25141 0.26619 0.29373 0.29994 0.32315 0.33704 0.35631 0.37778 0.39035 0.39499 0.44566 0.45556 0.48770 0.50103 0.57985 0.60268 0.68295 0.74769 0.77453 0.88722 0.89835 0.94581 0.96736 1.02841 1.04338 1.06224 1.10297 1.11591 1.14521 1.15950 1.18474 1.21390 1.22951 1.28944 1.43928 22.42605 22.56531 22.60016 22.64624 22.65939 31.51751 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 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 -13.98778 -9.93332 -9.91060 -9.90781 -9.88899 -9.87719 -0.86628 -0.68896 -0.64263 -0.61646 -0.53613 -0.47666 -0.42213 -0.41345 -0.38847 -0.37288 -0.34763 -0.34363 -0.33586 -0.32795 -0.30121 -0.26285 -0.25300 -0.17031 0.07218 0.08539 0.09421 0.10236 0.12035 0.12563 0.12866 0.13914 0.15785 0.17109 0.17921 0.18780 0.19841 0.20803 0.21939 0.22599 0.24126 0.25141 0.26619 0.29373 0.29994 0.32315 0.33704 0.35631 0.37778 0.39035 0.39499 0.44566 0.45556 0.48770 0.50103 0.57985 0.60268 0.68295 0.74769 0.77453 0.88722 0.89835 0.94581 0.96736 1.02841 1.04338 1.06224 1.10297 1.11591 1.14521 1.15950 1.18474 1.21390 1.22951 1.28944 1.43928 22.42605 22.56531 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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|17 H 1S|2S 1.15981 0.83037 0.86880 0.84006 0.87715 1.05311 0.97088 0.04630 0.27585 0.22973 1.17439 0.81414 0.75046 0.41253 0.81243 0.87259 0.86570 -0.04332 -0.06317 0.03390 1.17431 0.81430 0.74565 0.61519 0.89408 0.93553 0.81088 0.18224 0.23160 0.11123 1.17425 0.81429 0.72837 0.69832 0.88548 0.92151 0.90604 0.16259 0.23313 0.20183 1.17423 0.81431 0.72516 0.70743 0.92482 0.87039 0.92059 0.21469 0.14314 0.23074 1.17431 0.81439 0.73852 0.68982 0.83747 0.89677 0.93956 0.13401 0.19738 0.21183 0.51233 0.27972 0.51505 0.25476 0.50979 0.27919 0.50900 0.25318 0.50898 0.28976 0.50815 0.27053 0.51172 0.27886 0.50896 0.27444 0.51163 0.25375 0.51211 0.30568 0.51239 0.25795 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 N C C C C C H H H H H H H H H H H -0.152046 0.370352 -0.515004 -0.725811 -0.725493 -0.634063 0.207950 0.230189 0.211017 0.237818 0.201260 0.221312 0.209421 0.216604 0.234623 0.182212 0.229658 0.00000 -2.84974117e-02 -5.29575369e-01 -3.70634505e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0724 -1.3460 -0.9421 1.6446 -36.9195 -39.2713 -38.9288 -1.2313 -0.5900 -1.6611 1.4537 -0.8981 -0.5556 -1.2313 -0.5900 -1.6611 5.9788 9.2505 2.8134 -1.3521 1.6829 1.1331 1.2346 -0.1108 -0.8590 -0.7303 -437.5473 -244.0793 -155.8026 7.0907 7.8305 -3.4553 -7.7152 -3.3895 -6.9148 -116.6542 -99.0243 -65.2650 0.0571 -1.7813 -0.9123 0 -251.4725226 4.9E-9 5.75E-5 1.0808027,-0.6677348,-0.4130679,-0.9154692,-0.4386737,-1.2350105 C01 [X(C5H11N1)] -0.0284974 -0.5295754 -0.3706345 @ -0.000022525 -0.000094237 -0.000096547 0.000190670 0.000153149 0.000006911 -0.000012465 -0.000017022 -0.000027338 -0.000166994 0.000042786 0.000079239 -0.000050428 -0.000103817 -0.000066478 0.000084292 0.000051529 0.000076988 -0.000006007 -0.000031957 -0.000004385 -0.000016018 -0.000001879 0.000010553 0.000053953 0.000012982 -0.000011465 0.000013903 0.000001107 -0.000046005 0.000003569 -0.000032991 -0.000007061 0.000009660 0.000019049 0.000012874 0.000045702 0.000010821 0.000037685 -0.000016136 0.000025346 0.000017616 -0.000049924 0.000002597 0.000023916 -0.000024706 -0.000019672 -0.000010491 -0.000036545 -0.000017793 0.000003988 74.06020000000001 AuxInfo=1/0/N:4,5,6,3,2,1/E:(1,2)/rA:17NCCCCCHHHHHHHHHHH/rB:s1;s1s2;s2;s2;s1;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000140999 EM64L-G09RevD.01 15-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C5H11N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 74.06020000000001 0 1 AuxInfo=1/0/N:4,5,6,3,2,1/E:(1,2)/rA:17NCCCCCHHHHHHHHHHH/rB:s1;s1s2;s2;s2;s1;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7022.inp" -scrdir="/scratch/" chk=000140999-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 000140999 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000281 0.000073 0.019490 0.007517 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.975413e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 249.9054378150 82 188 82 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 17 17 17 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 74.06020000000001 AuxInfo=1/0/N:4,5,6,3,2,1/E:(1,2)/rA:17NCCCCCHHHHHHHHHHH/rB:s1;s1s2;s2;s2;s1;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;/rC:;;;;;;;;;;;;;;;;; 0.000000 1.522413 0.000000 1.510492 1.527190 0.000000 2.544233 1.524535 2.629262 0.000000 2.657561 1.528301 2.629216 2.566715 0.000000 1.482331 2.607248 2.556613 3.834805 3.063553 0.000000 2.246425 2.249761 1.101401 3.557698 2.782084 2.728295 0.000000 2.220092 2.290789 1.096088 2.854706 3.565370 3.423865 1.849771 0.000000 3.047175 2.178196 3.524500 1.106720 2.809993 4.106594 4.404619 3.878692 0.000000 2.612660 2.168800 2.759557 1.102825 3.509973 4.038505 3.829849 2.626521 1.786131 0.000000 3.452795 2.180970 3.111520 1.106681 2.874390 4.734523 3.899734 3.195197 1.791959 1.796572 0.000000 3.548911 2.168657 3.151130 2.801458 1.106060 4.117356 3.234939 3.913007 3.114798 3.825868 2.663423 0.000000 2.879106 2.204599 2.766404 3.531535 1.103744 2.829923 2.503101 3.814886 3.844723 4.357715 3.864769 1.781629 0.000000 3.102348 2.183341 3.507421 2.857520 1.106871 3.307474 3.767724 4.431728 2.653151 3.832430 3.287143 1.785842 1.789967 0.000000 2.104864 3.486841 3.042869 4.630139 4.114027 1.105093 3.148795 3.688902 4.973446 4.616618 5.548326 5.130201 3.810461 4.411430 0.000000 2.205210 2.859033 2.746003 4.296440 2.830679 1.114178 2.489968 3.751204 4.617822 4.695261 5.031742 3.817914 2.213648 3.189385 1.792263 0.000000 2.117189 3.044869 3.436098 4.042603 3.304696 1.104981 3.723045 4.294135 4.011738 4.304399 5.021116 4.409098 3.208168 3.168845 1.789102 1.798821 0.000000 C5H11N C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 74.06020000000001 AuxInfo=1/0/N:4,5,6,3,2,1/E:(1,2)/rA:17NCCCCCHHHHHHHHHHH/rB:s1;s1s2;s2;s2;s1;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;/rC:;;;;;;;;;;;;;;;;; 4.9201769 2.9160358 2.5011476 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= 8415 LenC2= 1701 LenP2D= 6516. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 82 RedAO= T EigKep= 3.91D-03 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 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= 82 82 82 82 82 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -251.319247015236 -251.374128188604 -0.054881173368 -251.471609177465 -0.097480988861 -251.470988481305 0.000620696160 -251.472371302883 -0.001382821578 -251.472394529554 -0.000023226671 -251.472398040204 -0.000003510650 -251.472531255868 -0.000133215664 -251.472531328600 -0.000000072731 -251.472531339752 -0.000000011153 -251.472531355919 -0.000000016167 -251.472531356685 -0.000000000766 -251.472531356699 -0.000000000014 -251.472531356707 -0.000000000008 -251.472531357 14 2.501429490346e+02 -1.083386528075e+03 3.318656098689e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=6740219. IVT= 39880 IEndB= 39880 NGot= 402653184 MDV= 396821399 LenX= 396821399 LenY= 396814234 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= 3403 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= 17. Will process 18 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 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= 402652928 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=6737531. 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= 3403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 2.58D-15 1.85D-09 XBig12= 5.83D+01 2.61D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 2.58D-15 1.85D-09 XBig12= 6.27D+00 4.76D-01. 51 vectors produced by pass 2 Test12= 2.58D-15 1.85D-09 XBig12= 1.28D-02 1.68D-02. 51 vectors produced by pass 3 Test12= 2.58D-15 1.85D-09 XBig12= 7.91D-07 1.22D-04. 17 vectors produced by pass 4 Test12= 2.58D-15 1.85D-09 XBig12= 3.35D-11 7.39D-07. 2 vectors produced by pass 5 Test12= 2.58D-15 1.85D-09 XBig12= 8.11D-16 3.77D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 223 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 60.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 67.285 -1.362 57.830 0.419 -2.788 56.283 99.589 -5.211 89.458 -0.615 -5.057 93.845 (Enter /mnt/data/applications/G09/g09/l716.exe) PT229.900S 2017-07-15T00:18:46.000+02:00 -13.98778 -9.93333 -9.91060 -9.90781 -9.88899 -9.87719 -0.86628 -0.68897 -0.64263 -0.61646 -0.53613 -0.47666 -0.42214 -0.41345 -0.38847 -0.37288 -0.34763 -0.34363 -0.33586 -0.32795 -0.30121 -0.26285 -0.25300 -0.17031 0.07217 0.08539 0.09421 0.10235 0.12035 0.12562 0.12866 0.13914 0.15785 0.17109 0.17921 0.18780 0.19841 0.20804 0.21939 0.22599 0.24126 0.25140 0.26618 0.29374 0.29993 0.32315 0.33704 0.35631 0.37778 0.39035 0.39500 0.44566 0.45555 0.48769 0.50102 0.57983 0.60268 0.68297 0.74767 0.77453 0.88722 0.89835 0.94582 0.96736 1.02841 1.04338 1.06224 1.10297 1.11591 1.14520 1.15950 1.18475 1.21390 1.22951 1.28944 1.43927 22.42605 22.56532 22.60015 22.64624 22.65939 31.51751 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 N C C C C C H H H H H H H H H H H -0.152027 0.370170 -0.514977 -0.725717 -0.725449 -0.634038 0.207950 0.230194 0.211003 0.237819 0.201256 0.221314 0.209414 0.216601 0.234621 0.182208 0.229658 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 N C C C C C -0.152027 0.370170 -0.076833 -0.075638 -0.078120 0.012449 0.00000 -2.65592903e-02 5.53899637e-01 3.33431571e-01 6.72852731e+01 -1.36157890e+00 5.78297322e+01 4.19092538e-01 -2.78808614e+00 5.62827799e+01 -0.0007 -0.0005 -0.0003 6.7648 20.5182 27.5675 149.1052 161.3219 186.3751 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 149.0622 161.2589 186.3544 223.8430 273.2230 348.8181 385.3239 428.1597 451.1127 653.9924 672.3002 842.9711 895.7428 940.7926 980.3793 997.7262 1033.9177 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