Gaussian 09 GINC-KIMIK2079 CBGUSER 000190550 EM64L-G09RevD.01 18-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 76.0562 0 1 AuxInfo=1/0/N:4,5,6,3,2,1/rA:16NNCCCCHHHHHHHHHH/rB:;s1;s3;s1s4;s2s3;s3;s4;s4;s5;s5;s1;s6;s6;s2;s2;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19959.inp" -scrdir="/scratch/" chk=000190550.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000190550 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 4 5 5 6 6 3 5 12 6 15 16 4 6 7 5 8 9 10 11 13 14 1.5162 1.5145 1.0197 1.485 1.0163 1.0167 1.554 1.5347 1.1118 1.5477 1.0952 1.0942 1.0976 1.1029 1.1133 1.114 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 5 6 6 15 1 1 1 4 4 6 3 3 3 5 5 8 1 1 1 4 4 10 2 2 2 3 3 13 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 5 12 12 15 16 16 4 6 7 6 7 7 5 8 9 8 9 9 4 10 11 10 11 11 3 13 14 13 14 14 90.7131 113.3343 112.7192 110.6312 110.5956 106.6176 90.4367 116.6316 108.8871 115.1558 113.4954 110.8087 88.0877 114.645 115.5438 115.0137 115.1141 107.7301 90.7413 116.1805 110.2651 115.3007 115.0088 108.5739 114.4341 107.8885 108.2655 110.9819 109.4312 105.418 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 5 5 5 12 12 12 3 3 3 12 12 12 15 15 15 16 16 16 1 1 1 6 6 6 7 7 7 1 1 1 4 4 4 7 7 7 3 3 3 8 8 8 9 9 9 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 3 3 3 3 3 3 5 5 5 5 5 5 6 6 6 6 6 6 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 5 5 5 5 5 5 5 5 5 4 6 7 4 6 7 4 10 11 4 10 11 3 13 14 3 13 14 5 8 9 5 8 9 5 8 9 2 13 14 2 13 14 2 13 14 1 10 11 1 10 11 1 10 11 -1.1125 117.5316 -116.1987 -116.3277 2.3165 128.5861 1.1171 -117.7399 118.2122 116.8807 -1.9764 -126.0242 61.0617 -174.8879 -61.2648 -56.8382 67.2123 -179.1647 1.0892 -115.6642 118.1353 -118.8324 124.4141 -1.7864 111.9619 -4.7916 -130.9921 74.3794 -48.0039 -163.9307 178.5561 56.1729 -59.754 -50.9281 -173.3113 70.7619 -1.0905 118.5245 -113.9372 115.3221 -125.0629 2.4754 -118.5315 1.0835 128.6218 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 100 100 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= 1579 LenP2D= 6070. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 80 RedAO= T EigKep= 3.64D-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 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00213 0.00332 0.00516 0.01028 0.02056 0.02549 0.03165 0.03701 0.03888 0.04544 0.04595 0.05033 0.05252 0.05996 0.06936 0.06970 0.07406 0.07809 0.08964 0.09973 0.10976 0.13191 0.15900 0.16342 0.19667 0.21922 0.25182 0.25716 0.27577 0.29205 0.29848 0.32096 0.32288 0.32409 0.33444 0.33837 0.34089 0.34382 0.36494 0.43717 0.44940 0.46628 RFO step: Lambda=-4.79857855D-08. 1 2 3 0.00166694 0.00000178 0.00000000 0.00000236 0.00000193 0.00000193 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 A28 A29 A30 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 2.86334 2.85835 1.95159 2.78759 1.93692 1.93598 2.96637 2.92869 2.09364 2.96159 2.08124 2.08426 2.09895 2.08560 2.09488 2.09508 1.59394 2.03948 2.05785 1.99557 2.00593 1.95416 1.54869 2.01811 1.95653 1.99057 2.02372 1.90762 1.52396 1.98287 2.01546 1.97698 2.03121 1.91041 1.55198 2.01008 1.98292 1.96603 2.03462 1.90187 2.01513 1.88657 1.89230 1.90634 1.89466 1.86309 -0.25712 1.77098 -2.30979 -2.39415 -0.36605 1.83636 0.25753 -1.74303 2.32911 2.37934 0.37878 -1.83227 1.06203 -3.08087 -1.06744 -1.23353 0.90676 2.92019 0.24818 -1.74638 2.30870 -1.80504 2.48359 0.25548 2.23899 0.24444 -1.98367 1.16816 -0.96158 -2.98682 2.92734 0.79760 -1.22764 -1.05887 3.09457 1.06933 -0.24860 1.79238 -2.27337 1.75157 -2.49063 -0.27320 -2.29451 -0.25352 1.96391 0.00001 0.00000 0.00000 0.00006 0.00001 0.00000 0.00003 0.00003 -0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00002 -0.00004 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00003 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00001 0.00020 0.00014 0.00002 0.00013 0.00006 0.00006 -0.00001 -0.00011 0.00002 -0.00005 -0.00001 0.00006 -0.00005 0.00001 0.00000 -0.00001 0.00001 -0.00040 -0.00056 -0.00022 -0.00016 -0.00025 0.00028 0.00010 -0.00038 0.00035 -0.00031 -0.00002 0.00014 0.00031 -0.00035 0.00032 -0.00033 -0.00004 0.00031 0.00000 -0.00032 0.00028 -0.00018 -0.00004 -0.00002 0.00004 -0.00010 0.00009 -0.00003 0.00003 0.00152 0.00209 0.00181 0.00230 0.00286 0.00258 -0.00152 -0.00199 -0.00165 -0.00218 -0.00264 -0.00230 0.00033 0.00046 0.00047 0.00110 0.00123 0.00123 -0.00146 -0.00192 -0.00183 -0.00178 -0.00224 -0.00215 -0.00180 -0.00226 -0.00217 0.00002 -0.00009 -0.00015 0.00062 0.00051 0.00045 0.00047 0.00036 0.00030 0.00145 0.00165 0.00169 0.00190 0.00210 0.00214 0.00184 0.00204 0.00208 -0.00004 -0.00009 -0.00003 0.00010 0.00000 0.00000 0.00016 0.00008 -0.00004 0.00006 -0.00003 -0.00007 0.00002 -0.00005 0.00000 -0.00006 0.00014 0.00022 0.00028 0.00004 -0.00032 0.00003 -0.00002 -0.00003 0.00025 -0.00015 0.00003 -0.00005 0.00001 -0.00005 -0.00011 0.00017 -0.00028 0.00021 0.00003 -0.00002 0.00008 -0.00032 0.00012 0.00009 0.00002 -0.00005 -0.00011 0.00003 0.00006 0.00005 0.00030 0.00011 0.00023 -0.00019 -0.00039 -0.00026 -0.00029 0.00005 -0.00013 0.00016 0.00050 0.00032 0.00012 0.00014 0.00012 0.00036 0.00038 0.00036 -0.00030 -0.00049 -0.00064 -0.00022 -0.00041 -0.00056 -0.00002 -0.00021 -0.00036 0.00075 0.00077 0.00066 0.00061 0.00064 0.00053 0.00047 0.00049 0.00038 0.00030 0.00023 0.00017 0.00028 0.00021 0.00015 0.00048 0.00041 0.00035 0.00016 0.00005 0.00000 0.00023 0.00007 0.00006 0.00015 -0.00004 -0.00003 0.00002 -0.00003 -0.00001 -0.00003 -0.00005 0.00000 -0.00007 0.00016 -0.00018 -0.00027 -0.00018 -0.00048 -0.00022 0.00026 0.00007 -0.00013 0.00020 -0.00028 -0.00007 0.00017 0.00026 -0.00047 0.00048 -0.00062 0.00017 0.00034 -0.00002 -0.00024 -0.00004 -0.00006 0.00005 0.00000 0.00000 -0.00022 0.00012 0.00003 0.00008 0.00183 0.00220 0.00204 0.00210 0.00248 0.00232 -0.00182 -0.00194 -0.00177 -0.00202 -0.00214 -0.00198 0.00046 0.00061 0.00059 0.00146 0.00161 0.00159 -0.00176 -0.00241 -0.00246 -0.00200 -0.00265 -0.00271 -0.00182 -0.00247 -0.00252 0.00076 0.00068 0.00050 0.00123 0.00114 0.00097 0.00094 0.00086 0.00068 0.00175 0.00188 0.00186 0.00218 0.00231 0.00229 0.00232 0.00245 0.00243 2.86350 2.85840 1.95158 2.78782 1.93699 1.93604 2.96652 2.92865 2.09361 2.96161 2.08121 2.08426 2.09892 2.08555 2.09488 2.09501 1.59410 2.03930 2.05759 1.99539 2.00545 1.95393 1.54895 2.01818 1.95641 1.99077 2.02344 1.90755 1.52413 1.98313 2.01500 1.97746 2.03059 1.91058 1.55232 2.01007 1.98268 1.96599 2.03456 1.90192 2.01513 1.88656 1.89209 1.90646 1.89469 1.86317 -0.25530 1.77318 -2.30775 -2.39205 -0.36357 1.83868 0.25571 -1.74497 2.32733 2.37732 0.37664 -1.83425 1.06249 -3.08026 -1.06685 -1.23207 0.90837 2.92178 0.24642 -1.74878 2.30624 -1.80704 2.48094 0.25278 2.23717 0.24197 -1.98620 1.16892 -0.96090 -2.98632 2.92857 0.79875 -1.22667 -1.05793 3.09543 1.07001 -0.24685 1.79427 -2.27151 1.75375 -2.48832 -0.27091 -2.29219 -0.25108 1.96633 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000057 0.000013 0.007522 0.001667 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.021846e-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 4 5 5 6 6 3 5 12 6 15 16 4 6 7 5 8 9 10 11 13 14 1.5152 1.5126 1.0327 1.4751 1.025 1.0245 1.5697 1.5498 1.1079 1.5672 1.1013 1.1029 1.1107 1.1037 1.1086 1.1087 -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 3 3 5 6 6 15 1 1 1 4 4 6 3 3 3 5 5 8 1 1 1 4 4 10 2 2 2 3 3 13 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 5 12 12 15 16 16 4 6 7 6 7 7 5 8 9 8 9 9 4 10 11 10 11 11 3 13 14 13 14 14 91.3262 116.8536 117.9064 114.3375 114.9313 111.965 88.7337 115.6294 112.1011 114.0513 115.9508 109.2988 87.3165 113.6099 115.4775 113.2727 116.3796 109.4584 88.922 115.1694 113.6129 112.6453 116.5752 108.9689 115.4585 108.0924 108.421 109.2254 108.556 106.7472 -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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 5 5 5 12 12 12 3 3 3 12 12 12 15 15 15 16 16 16 1 1 1 6 6 6 7 7 7 1 1 1 4 4 4 7 7 7 3 3 3 8 8 8 9 9 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 3 3 3 3 3 3 5 5 5 5 5 5 6 6 6 6 6 6 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 5 5 5 5 5 5 5 5 4 6 7 4 6 7 4 10 11 4 10 11 3 13 14 3 13 14 5 8 9 5 8 9 5 8 9 2 13 14 2 13 14 2 13 14 1 10 11 1 10 11 1 10 -14.7319 101.4699 -132.3414 -137.175 -20.9732 105.2156 14.7552 -99.8681 133.448 136.3259 21.7026 -104.9814 60.8497 -176.5206 -61.1595 -70.6763 51.9533 167.3144 14.2194 -100.0601 132.2787 -103.4211 142.2994 14.6382 128.2846 14.0051 -113.6561 66.9307 -55.0944 -171.1323 167.7243 45.6992 -70.3387 -60.669 177.306 61.2681 -14.2438 102.696 -130.2547 100.3575 -142.7028 -15.6534 -131.4656 -14.5259 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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:4,5,6,3,2,1/rA:16NNCCCCHHHHHHHHHH/rB:;s1;s3;s1s4;s2s3;s3;s4;s4;s5;s5;s1;s6;s6;s2;s2;/rC:;;;;;;;;;;;;;;;; 0.000000 3.267896 0.000000 1.516195 2.538899 0.000000 2.179398 3.937319 1.554030 0.000000 1.514531 4.412385 2.156342 1.547681 0.000000 2.596236 1.484966 1.534746 2.607323 3.322360 0.000000 2.150845 2.758322 1.111751 2.242448 2.897798 2.191740 0.000000 2.947262 4.655225 2.243609 1.095166 2.242340 3.402324 2.455500 0.000000 2.972538 4.180362 2.253590 1.094184 2.242773 2.708476 3.070992 1.768186 0.000000 2.228341 4.898553 2.954657 2.247695 1.097633 3.773996 3.860296 3.041528 2.481242 0.000000 2.160376 5.275861 2.919018 2.248300 1.102873 4.275906 3.354350 2.477387 3.059209 1.786705 0.000000 1.019724 3.107713 2.136232 2.883505 2.127577 2.644580 2.900007 3.805870 3.421621 2.393282 2.888868 0.000000 2.803604 2.111946 2.195144 2.856575 3.316862 1.113343 3.118933 3.836029 2.666949 3.432081 4.388386 2.539103 0.000000 3.515600 2.117361 2.175808 2.859667 3.968196 1.114045 2.599168 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0.19692 -0.33265 -0.24752 0.29932 0.35417 0.72030 1.08289 -1.29211 0.40868 0.58094 0.28584 -0.26593 -0.43072 -0.05610 -0.06671 -0.05868 -0.37762 -0.18534 -0.02273 -0.00725 -0.02678 -0.03597 -0.06902 -0.03864 0.00006 0.00002 -0.00010 -0.00010 -0.00006 -0.00011 0.02720 0.11769 -0.04325 0.06844 -0.06884 0.01175 -0.10929 0.16135 0.02570 0.13275 -0.06905 -0.01240 -0.02510 -0.11416 -0.03654 -0.01425 -0.04003 -0.03083 -0.03408 0.00762 0.00002 -0.06662 -0.01561 -0.00892 0.10623 -0.03688 0.01817 0.03641 -0.03195 0.03659 0.01111 -0.01721 -0.00975 -0.03644 0.04075 -0.09880 -0.03371 -0.08115 0.03002 -0.09923 -0.01444 -0.03810 0.01419 -0.00833 0.00261 -0.11842 -0.21008 0.09351 0.06871 -0.07804 -0.13904 -0.16086 0.03160 0.21553 -0.55429 0.61972 -0.49157 -0.47081 0.37261 -0.26477 -0.17018 -0.41245 -0.03262 -0.11989 -0.27903 -0.22530 0.59016 -0.12004 0.01044 -0.00163 0.00100 0.00154 -0.00645 -0.00565 -0.00042 0.00191 0.00011 0.00093 0.00034 0.00056 0.00280 0.00673 -0.02328 0.01375 -0.03288 0.02147 -0.06510 0.11950 0.02247 0.11357 -0.05155 -0.03258 -0.03142 -0.11631 -0.01670 -0.01781 -0.04781 -0.02923 -0.65029 0.07042 -0.43250 -0.46874 -0.05072 -0.00425 1.09589 -0.72372 0.19245 0.86960 -0.61125 0.46814 0.54031 0.27408 0.02622 -0.04357 0.25927 -0.30414 -0.25292 0.04731 -0.23884 -0.02731 0.26655 -0.22012 0.02419 0.11123 -0.34136 -0.27351 -0.54210 0.08917 0.19249 -1.34825 -0.19396 -1.05040 -0.03963 -0.23422 0.93087 -0.86429 0.65217 0.84125 -0.70838 0.95853 0.55092 0.37347 -0.02030 -0.16279 0.08887 -0.11584 -0.15384 0.02494 -0.03490 -0.00074 -0.01821 -0.02323 -0.08817 0.00114 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 1.15955 0.83073 0.85287 0.79521 0.88137 0.97114 1.13704 0.13222 0.23649 0.27783 1.15941 0.83101 0.84882 0.75714 1.04266 0.94615 1.06789 0.36871 0.14762 0.33665 1.17444 0.81412 0.74196 0.52844 0.87798 0.76656 0.92081 0.05728 0.02757 0.24054 1.17427 0.81425 0.73116 0.61511 0.85176 0.89225 0.93032 0.09105 0.14413 0.22365 1.17436 0.81432 0.73909 0.60442 0.84645 0.82632 0.94483 0.10700 0.09504 0.29550 1.17436 0.81425 0.73277 0.61795 0.81605 0.90408 0.90176 0.10271 0.23953 0.16643 0.51730 0.25780 0.51818 0.24694 0.51767 0.25940 0.51943 0.26747 0.51797 0.25454 0.51424 0.24951 0.51161 0.27596 0.51139 0.26472 0.51058 0.22864 0.51130 0.23002 -0.9964 -0.6993 -0.2523 1.2432 -42.6496 -37.5436 -38.3982 1.9754 5.5687 -3.1413 -3.1191 1.9868 1.1323 1.9754 5.5687 -3.1413 -32.1283 11.8252 -0.4767 3.1162 7.7265 17.0143 -3.3087 1.5481 -4.8308 1.1375 -687.4162 -177.6399 -93.3385 10.4809 70.8184 11.6965 -12.2545 25.4291 -9.3795 -122.6611 -116.2256 -47.4646 -4.8876 7.7078 3.2076 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 76.0562 AuxInfo=1/0/N:4,5,6,3,2,1/rA:16NNCCCCHHHHHHHHHH/rB:;s1;s3;s1s4;s2s3;s3;s4;s4;s5;s5;s1;s6;s6;s2;s2;/rC:;;;;;;;;;;;;;;;; 0.000000 3.205603 0.000000 1.515217 2.557988 0.000000 2.157502 3.941161 1.569733 0.000000 1.512571 4.201775 2.165604 1.567206 0.000000 2.594076 1.475130 1.549795 2.617038 3.163931 0.000000 2.187816 2.829419 1.107905 2.283327 3.049703 2.182716 0.000000 2.785161 4.759347 2.249852 1.101345 2.243443 3.501986 2.507627 0.000000 3.059151 4.187238 2.273770 1.102944 2.282248 2.725324 3.029121 1.799653 0.000000 2.224993 4.336124 2.812053 2.242828 1.110718 3.319876 3.849881 3.103132 2.498186 0.000000 2.200739 5.216526 3.063186 2.285120 1.103651 4.230481 3.749254 2.511014 3.034043 1.802408 0.000000 1.032735 2.934928 2.185433 3.037054 2.194679 2.725917 2.855194 3.785138 3.778966 2.496231 2.876890 0.000000 2.816296 2.102518 2.182251 2.753254 2.999238 1.108560 3.094922 3.804007 2.612906 2.776375 4.101573 2.798300 0.000000 3.514514 2.106832 2.173612 2.934147 3.892329 1.108670 2.507733 3.659129 2.760652 4.071582 4.926900 3.794940 1.779422 0.000000 3.604799 1.024973 2.851279 4.351938 4.760209 2.114894 2.710396 4.992321 4.704507 5.081298 5.701616 3.444693 2.995451 2.466533 0.000000 3.071054 1.024474 2.929500 4.287410 4.166822 2.121230 3.322724 5.155368 4.640038 4.209305 5.120705 2.486255 2.415549 2.995263 1.698718 0.000000 7.4240974 2.3430385 2.0553576 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= 1581 LenP2D= 6067. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 80 RedAO= T EigKep= 4.48D-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 -267.367866050050 -267.403155557423 -0.035289507373 -267.503451357439 -0.100295800017 -267.504361563235 -0.000910205796 -267.506503438679 -0.002141875445 -267.506520655326 -0.000017216647 -267.506525706620 -0.000005051294 -267.506451423627 0.000074282992 -267.506451446674 -0.000000023047 -267.506451466110 -0.000000019436 -267.506451470572 -0.000000004463 -267.506451470848 -0.000000000275 -267.506451470853 -0.000000000005 -267.506451470857 -0.000000000004 -267.506451471 14 2.663545988023e+02 -1.119031792882e+03 3.368640845944e+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. -3.92013639e-01 -2.75139940e-01 -9.92779673e-02 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 -0.002572971 0.002440334 0.002616896 -0.004176060 -0.004037855 -0.005023209 0.003090036 -0.004492626 0.000871417 -0.005439214 -0.006734853 0.006200845 -0.006778163 0.004841973 0.006521387 0.006455414 -0.004191625 -0.002511150 0.002714000 -0.002563717 -0.003974463 -0.002310501 -0.002585028 0.003697339 0.002530902 -0.002049847 -0.006240035 -0.000639784 0.001901040 -0.005705601 -0.002678079 -0.001223581 -0.000866255 0.005688535 0.008464732 -0.006293749 -0.002157138 0.000501575 0.003399255 -0.000575057 0.003430110 0.001811450 0.006888115 -0.006925238 0.009702399 -0.000040036 0.013224606 -0.004206527 0.013224606 0.004805175 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -267.510739832608 -267.510772359878 -0.000032527270 -267.510772098153 0.000000261725 -267.510772789466 -0.000000691313 -267.510692267013 0.000080522453 -267.510692368805 -0.000000101792 -267.510692363084 0.000000005721 -267.510692377126 -0.000000014042 -267.510692377310 -0.000000000185 -267.510692377337 -0.000000000027 -267.510692377338 -0.000000000001 -267.510692377 11 2.661603818078e+02 -1.119142878035e+03 3.370917996636e+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 -13.973421 -13.973344 -9.920164 -9.918866 -9.917687 -9.894316 -0.840118 -0.792697 -0.651209 -0.629072 -0.562083 -0.493528 -0.455804 -0.443054 -0.423219 -0.385838 -0.352162 -0.338538 -0.320944 -0.314768 -0.292224 -0.275245 -0.183339 -0.160562 0.037294 0.073787 0.079927 0.092105 0.117425 0.130505 0.141316 0.146135 0.164223 0.172820 0.187402 0.200270 0.217700 0.236196 0.246109 0.254579 0.278712 0.291901 0.306986 0.342954 0.353347 0.357503 0.389018 0.401861 0.410767 0.428871 0.459354 0.478066 0.512082 0.574532 0.608035 0.648960 0.688873 0.759907 0.776483 0.910073 0.925398 0.947699 0.959786 0.982821 1.023821 1.042102 1.078452 1.082753 1.153091 1.166415 1.208528 1.272259 1.430047 1.527958 22.464053 22.545425 22.623463 22.651400 31.459349 31.508302 22.049203 22.050010 15.959550 15.959340 15.959899 15.957564 1.615148 1.822055 1.602890 1.535998 1.434780 1.373171 1.129103 1.217390 1.062532 1.295583 1.206570 1.306727 1.175878 1.220909 1.439796 1.358386 1.670012 1.677696 1.284535 1.192862 1.226406 1.245623 1.147154 1.115485 1.257202 1.314059 1.364377 1.570235 1.311815 1.477341 1.427468 1.564750 1.232632 1.099571 1.608126 1.028957 1.607988 1.553764 1.598700 1.545060 1.937645 2.006409 1.926296 1.844718 1.698505 3.138447 2.265560 1.794754 2.115759 1.929212 2.235641 2.472136 2.303139 2.990353 3.073669 3.054836 3.075299 2.730268 2.887047 2.803027 2.721074 2.562148 2.882820 2.771932 2.680777 2.973201 3.018782 3.652795 57.418721 57.403424 57.392602 57.369700 80.073690 80.072696 2.661603818078D+02 PT359.400S 2017-10-18T10:04:53.000+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 -0.274442 -0.506050 -0.149692 -0.467949 -0.447317 -0.469892 0.224909 0.234888 0.222928 0.213102 0.227488 0.236249 0.212432 0.223891 0.260775 0.258681 0.00000 -9.89432 -0.84012 -0.79270 -0.65121 -0.62907 -0.56208 -0.49353 -0.45580 -0.44305 -0.42322 -0.38584 -0.35216 -0.33854 -0.32094 -0.31477 -0.29222 -0.27524 -0.18334 -0.16056 0.03729 0.07379 0.07993 0.09211 0.11743 0.13051 0.14132 0.14614 0.16422 0.17282 0.18740 0.20027 0.21770 0.23620 0.24611 0.25458 0.27871 0.29190 0.30699 0.34295 0.35335 0.35750 0.38902 0.40186 0.41077 0.42887 0.45935 0.47807 0.51208 0.57453 0.60803 0.64896 0.68887 0.75991 0.77648 0.91007 0.92540 0.94770 0.95979 0.98282 1.02382 1.04210 1.07845 1.08275 1.15309 1.16642 1.20853 1.27226 1.43005 1.52796 22.46405 22.54542 22.62346 22.65140 31.45935 31.50830 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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0.21630 -0.75557 -0.05806 0.21380 0.06001 -1.01286 0.42793 0.20219 -0.01894 0.74887 -0.79117 0.86786 -0.34165 0.03559 -0.25667 -0.29412 -0.00755 -0.14019 0.16856 -0.01849 -0.09351 0.19081 -0.08216 -0.12247 0.32414 0.45594 -0.05868 -0.50237 0.05686 -0.59163 -1.30338 0.01666 0.64018 -0.94301 -0.52679 0.72042 -0.64090 0.05308 0.90900 -0.70446 1.28911 0.36720 -0.04019 0.29316 -0.07135 0.12695 -0.01814 -0.30248 0.01783 -0.02366 0.00666 0.01813 0.02403 -0.07431 0.00370 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 1.15953 0.83082 0.84798 0.78576 0.90739 0.92128 1.16187 0.15532 0.15572 0.37764 1.15930 0.83123 0.83471 0.73545 1.03393 0.95246 1.09273 0.34702 0.17551 0.38261 1.17448 0.81411 0.74244 0.53054 0.87327 0.76237 0.91529 0.05890 0.04166 0.21366 1.17431 0.81427 0.73013 0.63126 0.85104 0.88068 0.92035 0.09894 0.14231 0.22126 1.17440 0.81434 0.73880 0.61170 0.86521 0.82921 0.90559 0.16468 0.10469 0.20787 1.17436 0.81429 0.73334 0.60710 0.82417 0.89186 0.90467 0.10545 0.21759 0.16511 0.52063 0.25654 0.51429 0.25596 0.51448 0.26519 0.51456 0.29032 0.51819 0.25370 0.50510 0.26179 0.51469 0.26918 0.51402 0.26855 0.50189 0.23013 0.50342 0.23344 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 -0.303301 -0.544946 -0.126724 -0.464556 -0.416475 -0.437944 0.222832 0.229753 0.220334 0.195128 0.228106 0.233119 0.216128 0.217431 0.267974 0.263139 0.00000 -9.91711616e-02 -3.92336055e-02 -1.64420016e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2521 -0.0997 -0.4179 0.4981 -40.7791 -35.7981 -40.3793 2.4971 5.5545 -2.8130 -1.7936 3.1874 -1.3938 2.4971 5.5545 -2.8130 -19.2723 18.5442 -4.9837 4.0935 8.5664 15.0542 -1.9477 1.2681 -4.0947 0.9953 -608.1560 -174.6289 -112.1614 4.0730 69.4607 3.4503 -6.5087 32.9948 -10.5995 -116.7563 -119.8054 -51.0834 -6.3249 7.5692 2.8824 0 -267.5106924 4.724E-9 2.886E-5 -1.3334872,2.3697636,-1.0362764,1.8565419,4.1296515,-2.0913765 C01 [X(C4H10N2)] -0.0991712 -0.0392336 -0.16442 @ -0.000000727 0.000024023 -0.000035390 0.000070588 0.000014044 0.000017338 0.000016913 0.000004965 0.000074285 -0.000058060 -0.000075984 -0.000009394 -0.000045098 0.000016486 0.000045415 -0.000053806 -0.000034643 -0.000044456 -0.000005539 -0.000005829 -0.000016767 0.000014743 0.000004875 -0.000004317 0.000009877 0.000052573 -0.000025722 0.000015770 -0.000009321 0.000001432 0.000029812 0.000008369 0.000010266 0.000009387 -0.000007042 0.000004809 0.000007965 0.000007963 -0.000003415 -0.000003944 0.000017285 -0.000009171 0.000015193 -0.000010436 -0.000004161 -0.000023073 -0.000007326 -0.000000751 76.0562 AuxInfo=1/0/N:4,5,6,3,2,1/rA:16NNCCCCHHHHHHHHHH/rB:;s1;s3;s1s4;s2s3;s3;s4;s4;s5;s5;s1;s6;s6;s2;s2;/rC:;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000190550 EM64L-G09RevD.01 18-Oct-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:4,5,6,3,2,1/rA:16NNCCCCHHHHHHHHHH/rB:;s1;s3;s1s4;s2s3;s3;s4;s4;s5;s5;s1;s6;s6;s2;s2;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19759.inp" -scrdir="/scratch/" chk=000190550-Freq.chk nprocshared=4 mem=7GB #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 000190550 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| 0.000247 0.000074 0.021655 0.008168 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.188899e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 248.3799880700 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:4,5,6,3,2,1/rA:16NNCCCCHHHHHHHHHH/rB:;s1;s3;s1s4;s2s3;s3;s4;s4;s5;s5;s1;s6;s6;s2;s2;/rC:;;;;;;;;;;;;;;;; 0.000000 3.205603 0.000000 1.515216 2.557988 0.000000 2.157503 3.941161 1.569733 0.000000 1.512572 4.201775 2.165604 1.567207 0.000000 2.594076 1.475131 1.549795 2.617038 3.163931 0.000000 2.187816 2.829419 1.107904 2.283327 3.049703 2.182716 0.000000 2.785161 4.759347 2.249851 1.101344 2.243443 3.501986 2.507626 0.000000 3.059152 4.187238 2.273771 1.102944 2.282248 2.725324 3.029121 1.799652 0.000000 2.224993 4.336124 2.812052 2.242828 1.110718 3.319876 3.849880 3.103131 2.498186 0.000000 2.200740 5.216527 3.063187 2.285120 1.103651 4.230481 3.749255 2.511015 3.034043 1.802408 0.000000 1.032735 2.934928 2.185433 3.037054 2.194678 2.725917 2.855194 3.785137 3.778966 2.496230 2.876890 0.000000 2.816297 2.102518 2.182252 2.753255 2.999238 1.108561 3.094923 3.804007 2.612906 2.776375 4.101574 2.798301 0.000000 3.514514 2.106832 2.173612 2.934147 3.892329 1.108670 2.507733 3.659129 2.760653 4.071582 4.926901 3.794940 1.779422 0.000000 3.604798 1.024973 2.851279 4.351938 4.760209 2.114894 2.710396 4.992320 4.704507 5.081297 5.701616 3.444692 2.995451 2.466533 0.000000 3.071054 1.024474 2.929500 4.287409 4.166821 2.121230 3.322724 5.155367 4.640038 4.209304 5.120705 2.486255 2.415549 2.995263 1.698718 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:4,5,6,3,2,1/rA:16NNCCCCHHHHHHHHHH/rB:;s1;s3;s1s4;s2s3;s3;s4;s4;s5;s5;s1;s6;s6;s2;s2;/rC:;;;;;;;;;;;;;;;; 7.4240944 2.3430385 2.0553575 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= 1581 LenP2D= 6067. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 80 RedAO= T EigKep= 4.48D-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 -267.374037381161 -267.406751829262 -0.032714448101 -267.507776740226 -0.101024910964 -267.508459431461 -0.000682691235 -267.510622493343 -0.002163061881 -267.510640477526 -0.000017984183 -267.510645850968 -0.000005373442 -267.510730252727 -0.000084401759 -267.510730333394 -0.000000080667 -267.510730343567 -0.000000010172 -267.510730356057 -0.000000012490 -267.510730356306 -0.000000000249 -267.510730356337 -0.000000000031 -267.510730356338 -0.000000000001 -267.510730356 14 2.661602187531e+02 -1.119142592650e+03 3.370916554705e+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= 939524096 MDV= 934234799 LenX= 934234799 LenY= 934227958 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= 939523852 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=6186437. 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= 5.33D+01 2.55D+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= 2.72D+00 3.57D-01. 48 vectors produced by pass 2 Test12= 2.64D-15 1.96D-09 XBig12= 5.11D-03 1.10D-02. 48 vectors produced by pass 3 Test12= 2.64D-15 1.96D-09 XBig12= 6.12D-07 1.01D-04. 18 vectors produced by pass 4 Test12= 2.64D-15 1.96D-09 XBig12= 1.33D-11 4.74D-07. 2 vectors produced by pass 5 Test12= 2.64D-15 1.96D-09 XBig12= 5.21D-16 2.53D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 212 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 55.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 64.297 -0.923 54.154 -3.071 -2.255 48.160 90.635 -1.408 85.833 -5.518 -3.950 77.500 (Enter /mnt/data/applications/G09/g09/l716.exe) PT217.500S 2017-10-18T10:05:51.000+02:00 -13.97343 -13.97335 -9.92017 -9.91887 -9.91769 -9.89432 -0.84012 -0.79270 -0.65121 -0.62907 -0.56208 -0.49353 -0.45581 -0.44306 -0.42322 -0.38584 -0.35216 -0.33854 -0.32095 -0.31477 -0.29222 -0.27524 -0.18334 -0.16057 0.03729 0.07379 0.07992 0.09210 0.11742 0.13050 0.14132 0.14613 0.16422 0.17282 0.18740 0.20027 0.21769 0.23620 0.24610 0.25458 0.27871 0.29189 0.30697 0.34293 0.35333 0.35749 0.38902 0.40185 0.41073 0.42887 0.45933 0.47806 0.51208 0.57452 0.60803 0.64895 0.68887 0.75990 0.77645 0.91007 0.92539 0.94770 0.95978 0.98282 1.02382 1.04210 1.07845 1.08274 1.15309 1.16642 1.20853 1.27225 1.43004 1.52796 22.46405 22.54542 22.62346 22.65140 31.45934 31.50829 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 -0.303228 -0.544953 -0.127009 -0.464491 -0.416496 -0.437882 0.222887 0.229759 0.220331 0.195126 0.228113 0.233126 0.216136 0.217448 0.267987 0.263146 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 N N C C C C -0.070102 -0.013820 0.095878 -0.014401 0.006743 -0.004298 0.00000 -8.30935477e-02 5.62530327e-02 1.68342514e-01 6.42973332e+01 -9.22838107e-01 5.41541188e+01 -3.07119138e+00 -2.25497838e+00 4.81597767e+01 -13.5372 -0.0008 -0.0005 0.0006 18.3231 26.4013 99.6640 138.1001 216.3904 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 99.2371 138.0490 216.3839 258.3287 367.2375 444.5063 581.5774 595.7001 759.3274 784.7061 867.2311 897.3008 942.5757 962.7168 997.2105 1037.9638 1086.1881 1099.6544 1119.8035 1162.7899 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