Gaussian 09 GINC-KIMIK2030 CBGUSER 000291897 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 124.099 0 1 AuxInfo=1/0/N:4,6,5,7,9,10,3,8,1,2/E:(1,3)(2,4)/CRV:6.2,10.1/rA:24NN1CCCCCCCC2HHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s1s3;s2s8;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25213.inp" -scrdir="/scratch/" chk=000291897.chk nprocshared=4 mem=7GB #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 000291897 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 1 1 1 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 23 24 10 4 5 9 11 6 12 13 7 14 15 8 16 17 8 18 19 10 20 21 22 1.493 1.0155 1.0152 1.1554 1.542 1.54 1.5465 1.1173 1.5333 1.1056 1.1082 1.5317 1.1073 1.1092 1.5445 1.1072 1.1075 1.5443 1.1073 1.1072 1.465 1.1247 1.1133 1.1113 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 9 9 23 4 4 4 5 5 9 3 3 3 6 6 12 3 3 3 7 7 14 4 4 4 8 8 16 5 5 5 8 8 18 6 6 6 7 7 10 1 1 1 3 3 21 1 1 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 23 24 24 5 9 11 9 11 11 6 12 13 12 13 13 7 14 15 14 15 15 8 16 17 16 17 17 8 18 19 18 19 19 7 10 20 10 20 20 3 21 22 21 22 22 110.1578 110.6362 107.0431 110.2506 109.9168 108.5753 110.7201 108.53 108.794 111.0086 110.3887 109.9539 109.6257 109.7008 106.041 111.3545 110.0955 109.394 110.086 110.3146 105.4289 112.0878 109.8569 109.8834 109.969 108.7573 106.1036 112.0232 109.9218 109.8247 108.8617 110.0114 106.0159 111.1096 110.2522 108.6032 110.4032 108.6299 107.7474 109.9235 107.7506 113.0056 109.8549 109.7777 106.4256 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A46 A47 2 2 10 10 8 8 13 13 -1 -2 180.0071 estimate D2E/DX2|estimate D2E/DX2 180.1146 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 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 23 23 23 24 24 24 5 5 5 9 9 9 11 11 11 4 4 4 9 9 9 11 11 11 4 4 4 5 5 5 11 11 11 3 3 3 12 12 12 13 13 13 3 3 3 14 14 14 15 15 15 4 4 4 16 16 16 17 17 17 5 5 5 18 18 18 19 19 19 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 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 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 21 22 3 21 22 6 12 13 6 12 13 6 12 13 7 14 15 7 14 15 7 14 15 1 21 22 1 21 22 1 21 22 8 16 17 8 16 17 8 16 17 8 18 19 8 18 19 8 18 19 7 10 20 7 10 20 7 10 20 6 10 20 6 10 20 6 10 20 -178.8654 -59.1727 58.1161 62.9791 -177.3282 -60.0393 -57.0329 -178.8071 64.5414 -179.3618 58.864 -57.7874 61.7399 -60.0344 -176.6858 56.9862 -65.4047 179.1831 178.8408 56.4498 -58.9624 -61.8143 175.7948 60.3826 -170.5593 71.0381 -45.6629 67.3905 -51.0121 -167.7131 -51.7953 -170.1979 73.1011 55.6588 178.2348 -65.3919 177.8777 -59.5463 56.827 -66.0636 56.5124 172.8857 -55.3364 65.8302 -177.8992 67.06 -171.7734 -55.5028 -176.9998 -55.8333 60.4374 -53.0974 69.6386 -172.5209 -175.6097 -52.8737 64.9668 68.6008 -168.6632 -50.8227 52.8169 -69.832 172.2243 -68.9594 168.3918 50.4481 175.2735 52.6246 -65.319 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 144 144 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 24 24 24 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= 3916 NPrTT= 19558 LenC2= 3795 LenP2D= 13643. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 1.85D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00227 0.00319 0.00432 0.00487 0.00571 0.01786 0.01952 0.01985 0.03628 0.03715 0.03823 0.04249 0.04435 0.04671 0.04695 0.04771 0.04806 0.05443 0.05474 0.05621 0.06003 0.06365 0.07319 0.07970 0.08145 0.08179 0.08189 0.08268 0.08370 0.08394 0.09053 0.09879 0.12088 0.12703 0.13555 0.15760 0.15922 0.15974 0.16356 0.18390 0.21159 0.22168 0.26680 0.27084 0.27904 0.27977 0.28235 0.28377 0.29500 0.31263 0.31836 0.32221 0.32435 0.32725 0.32754 0.32828 0.32858 0.32878 0.32892 0.32898 0.33082 0.34241 0.36140 0.45113 0.45338 1.07436 RFO step: Lambda=-3.25854968D-07. 1 2 3 0.00134791 0.00000152 0.00000000 0.00000144 0.00000099 0.00000099 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 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 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 2.79112 1.93406 1.93667 2.25626 2.92745 2.92355 2.92394 2.10710 2.92075 2.09405 2.09689 2.91700 2.09770 2.08734 2.95061 2.08933 2.09483 2.95172 2.09527 2.08933 2.79638 2.09542 2.09389 2.11334 2.00285 1.98876 1.95367 1.92835 1.94127 1.87769 1.94877 1.88259 1.88217 1.95059 1.92395 1.90717 1.90831 1.90854 1.86317 1.95226 1.90107 1.90435 1.90781 1.93292 1.86303 1.95321 1.93142 1.91315 1.91875 1.87160 1.87302 1.95063 1.91675 1.93256 1.87160 1.91806 1.87159 1.92749 1.93350 1.89969 1.93647 1.90310 1.86187 1.94713 1.88256 1.98200 1.89561 1.89212 1.86082 3.13926 3.14175 -2.79892 -0.71846 1.33972 1.19938 -3.00335 -0.94517 -0.96998 -3.09600 1.14479 3.13865 1.01263 -1.02976 1.08099 -1.04503 -3.08742 0.97444 -1.13637 3.11919 -3.13848 1.03389 -0.99374 -1.07351 3.09887 1.07124 -3.00755 1.20294 -0.81248 1.11263 -0.96006 -2.97548 -0.95260 -3.02529 1.24247 0.96582 3.11237 -1.10835 3.10082 -1.03581 1.02666 -1.14815 0.99840 3.06087 -0.97219 1.10271 -3.11684 1.13471 -3.07358 -1.00994 -3.10062 -1.02572 1.03792 -0.93856 1.21409 -3.02722 -3.09227 -0.93963 1.10225 1.16003 -2.97051 -0.92863 0.94057 -1.21036 3.02717 -1.16092 2.97135 0.92568 3.09345 0.94253 -1.10314 0.00010 0.00011 0.00010 0.00039 0.00003 -0.00001 0.00002 -0.00006 0.00006 0.00001 0.00001 0.00005 0.00001 0.00003 0.00000 0.00004 0.00000 -0.00002 -0.00001 0.00004 -0.00004 -0.00003 -0.00003 0.00000 0.00004 -0.00002 -0.00001 -0.00001 0.00005 0.00000 -0.00004 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00002 0.00002 -0.00001 0.00001 0.00002 -0.00002 -0.00001 -0.00002 0.00001 0.00003 0.00001 -0.00002 0.00003 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00002 0.00000 0.00001 0.00005 0.00003 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00002 0.00002 0.00000 -0.00001 -0.00001 -0.00003 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00002 0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00003 0.00000 0.00001 0.00002 0.00000 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00010 0.00021 0.00019 0.00015 0.00004 0.00005 0.00003 -0.00014 0.00016 0.00005 0.00004 0.00017 0.00002 0.00004 0.00004 0.00007 0.00002 0.00002 0.00001 0.00006 -0.00001 -0.00019 -0.00004 0.00007 0.00041 0.00028 0.00047 0.00011 0.00008 0.00005 -0.00006 -0.00009 -0.00010 0.00006 0.00001 -0.00013 0.00004 0.00007 -0.00005 0.00014 0.00001 -0.00005 0.00009 -0.00011 -0.00010 -0.00005 0.00006 0.00000 -0.00004 0.00023 -0.00020 0.00002 -0.00003 0.00003 0.00025 -0.00008 -0.00020 0.00010 0.00005 -0.00008 0.00001 -0.00011 0.00000 0.00020 0.00001 -0.00003 -0.00022 0.00003 -0.00001 -0.00074 0.00016 0.00244 0.00229 0.00227 0.00108 0.00093 0.00091 0.00022 0.00013 0.00026 0.00016 0.00006 0.00020 0.00020 0.00011 0.00024 -0.00037 -0.00058 -0.00044 -0.00022 -0.00044 -0.00030 -0.00044 -0.00065 -0.00051 -0.00019 -0.00018 -0.00007 -0.00035 -0.00034 -0.00023 -0.00015 -0.00013 -0.00003 -0.00005 -0.00009 -0.00031 0.00003 -0.00001 -0.00023 0.00003 -0.00002 -0.00023 0.00035 0.00066 0.00042 0.00052 0.00083 0.00058 0.00039 0.00070 0.00046 -0.00004 0.00009 0.00008 -0.00005 0.00007 0.00007 0.00008 0.00021 0.00020 -0.00012 -0.00027 -0.00021 -0.00026 -0.00041 -0.00035 -0.00012 -0.00027 -0.00022 0.00030 -0.00001 0.00001 0.00025 0.00002 -0.00007 0.00009 -0.00003 0.00001 -0.00001 0.00002 0.00001 0.00001 0.00005 -0.00009 0.00007 -0.00003 -0.00011 -0.00005 0.00007 -0.00010 0.00009 -0.00002 -0.00007 -0.00003 -0.00026 -0.00037 0.00003 0.00017 0.00018 -0.00031 -0.00013 0.00007 0.00001 -0.00008 0.00010 0.00005 -0.00008 -0.00001 0.00002 0.00007 -0.00005 -0.00001 -0.00008 0.00005 0.00009 0.00010 -0.00018 0.00011 0.00001 -0.00015 0.00008 -0.00009 -0.00013 0.00020 0.00007 -0.00012 0.00020 -0.00022 0.00009 -0.00023 0.00005 0.00012 -0.00006 -0.00014 0.00001 -0.00006 0.00019 0.00006 0.00093 0.00058 0.00047 0.00027 0.00025 0.00130 0.00111 0.00109 0.00001 -0.00001 -0.00001 0.00027 0.00025 0.00024 -0.00002 -0.00004 -0.00004 0.00003 -0.00001 -0.00009 0.00005 0.00001 -0.00007 -0.00013 -0.00017 -0.00025 -0.00244 -0.00219 -0.00233 -0.00238 -0.00213 -0.00227 -0.00209 -0.00184 -0.00198 -0.00028 0.00000 -0.00023 -0.00034 -0.00006 -0.00029 -0.00036 -0.00008 -0.00031 0.00020 0.00043 0.00015 0.00028 0.00052 0.00023 0.00030 0.00054 0.00025 0.00042 0.00011 0.00018 0.00015 -0.00017 -0.00009 0.00026 -0.00005 0.00002 -0.00039 -0.00008 -0.00012 -0.00045 -0.00014 -0.00018 -0.00045 -0.00015 -0.00019 0.00020 0.00019 0.00020 0.00040 0.00007 -0.00002 0.00011 -0.00017 0.00017 0.00004 0.00006 0.00017 0.00003 0.00009 -0.00004 0.00013 -0.00001 -0.00009 -0.00004 0.00014 -0.00011 -0.00009 -0.00007 -0.00001 0.00037 0.00002 0.00010 0.00014 0.00026 0.00023 -0.00037 -0.00022 -0.00003 0.00007 -0.00007 -0.00003 0.00009 -0.00001 -0.00006 0.00016 0.00008 -0.00010 0.00008 -0.00018 -0.00004 0.00005 0.00016 -0.00018 0.00007 0.00024 -0.00035 0.00010 -0.00012 -0.00011 0.00045 -0.00001 -0.00032 0.00030 -0.00017 0.00002 -0.00022 -0.00006 0.00012 0.00013 -0.00014 -0.00002 -0.00028 0.00023 0.00005 0.00019 0.00073 0.00291 0.00256 0.00252 0.00239 0.00204 0.00200 0.00023 0.00012 0.00025 0.00042 0.00031 0.00044 0.00018 0.00007 0.00020 -0.00034 -0.00060 -0.00053 -0.00017 -0.00043 -0.00037 -0.00056 -0.00082 -0.00076 -0.00263 -0.00237 -0.00240 -0.00273 -0.00247 -0.00250 -0.00223 -0.00197 -0.00200 -0.00033 -0.00009 -0.00054 -0.00031 -0.00007 -0.00052 -0.00034 -0.00010 -0.00055 0.00055 0.00110 0.00056 0.00080 0.00135 0.00082 0.00069 0.00124 0.00071 0.00038 0.00019 0.00026 0.00009 -0.00009 -0.00003 0.00034 0.00016 0.00022 -0.00050 -0.00035 -0.00034 -0.00070 -0.00055 -0.00054 -0.00058 -0.00042 -0.00041 2.79132 1.93425 1.93688 2.25666 2.92752 2.92353 2.92405 2.10693 2.92092 2.09409 2.09695 2.91717 2.09773 2.08743 2.95057 2.08946 2.09483 2.95163 2.09523 2.08946 2.79627 2.09533 2.09382 2.11334 2.00322 1.98877 1.95377 1.92849 1.94152 1.87791 1.94840 1.88238 1.88213 1.95066 1.92388 1.90714 1.90840 1.90853 1.86311 1.95242 1.90114 1.90426 1.90789 1.93274 1.86299 1.95326 1.93157 1.91297 1.91882 1.87184 1.87267 1.95073 1.91662 1.93245 1.87206 1.91805 1.87127 1.92780 1.93333 1.89971 1.93625 1.90304 1.86199 1.94727 1.88243 1.98198 1.89533 1.89234 1.86087 3.13945 3.14248 -2.79601 -0.71590 1.34224 1.20177 -3.00131 -0.94317 -0.96975 -3.09588 1.14504 3.13908 1.01294 -1.02932 1.08117 -1.04496 -3.08723 0.97410 -1.13697 3.11865 -3.13865 1.03346 -0.99410 -1.07407 3.09805 1.07048 -3.01018 1.20057 -0.81488 1.10990 -0.96253 -2.97798 -0.95483 -3.02726 1.24047 0.96549 3.11228 -1.10889 3.10052 -1.03588 1.02614 -1.14849 0.99830 3.06032 -0.97164 1.10381 -3.11627 1.13551 -3.07223 -1.00912 -3.09993 -1.02448 1.03862 -0.93818 1.21428 -3.02697 -3.09218 -0.93972 1.10222 1.16037 -2.97036 -0.92841 0.94006 -1.21071 3.02683 -1.16162 2.97080 0.92515 3.09287 0.94210 -1.10355 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000392 0.000040 0.007004 0.001348 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.243979e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 23 24 10 4 5 9 11 6 12 13 7 14 15 8 16 17 8 18 19 10 20 21 22 1.477 1.0235 1.0248 1.194 1.5491 1.5471 1.5473 1.115 1.5456 1.1081 1.1096 1.5436 1.1101 1.1046 1.5614 1.1056 1.1085 1.562 1.1088 1.1056 1.4798 1.1089 1.108 1.1183 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 9 9 23 4 4 4 5 5 9 3 3 3 6 6 12 3 3 3 7 7 14 4 4 4 8 8 16 5 5 5 8 8 18 6 6 6 7 7 10 1 1 1 3 3 21 1 1 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 23 24 24 5 9 11 9 11 11 6 12 13 12 13 13 7 14 15 14 15 15 8 16 17 16 17 17 8 18 19 18 19 19 7 10 20 10 20 20 3 21 22 21 22 22 114.7549 113.9473 111.937 110.4863 111.2264 107.5837 111.6565 107.8647 107.8401 111.7604 110.2344 109.2726 109.3379 109.3514 106.7519 111.8564 108.9232 109.1114 109.3095 110.7483 106.7437 111.911 110.6619 109.6152 109.9362 107.2351 107.3163 111.763 109.8215 110.7275 107.235 109.8966 107.2341 110.4373 110.7815 108.8441 110.9517 109.0395 106.6773 111.5625 107.8628 113.5602 108.6105 108.4105 106.6171 -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|-DE/DX = 0.0 A46 2 10 8 13 -1 179.8666 -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 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 23 23 23 24 24 24 5 5 5 9 9 9 11 11 11 4 4 4 9 9 9 11 11 11 4 4 4 5 5 5 11 11 11 3 3 3 12 12 12 13 13 13 3 3 3 14 14 14 15 15 15 4 4 4 16 16 16 17 17 17 5 5 5 18 18 18 19 19 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 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 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 9 9 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 21 22 3 21 22 6 12 13 6 12 13 6 12 13 7 14 15 7 14 15 7 14 15 1 21 22 1 21 22 1 21 22 8 16 17 8 16 17 8 16 17 8 18 19 8 18 19 8 18 19 7 10 20 7 10 20 7 10 20 6 10 20 6 10 20 6 10 -160.3661 -41.1647 76.7602 68.7196 -172.0791 -54.1542 -55.5755 -177.3875 65.5919 179.8316 58.0195 -59.0011 61.9364 -59.8757 -176.8963 55.8314 -65.1093 178.7162 -179.8217 59.2376 -56.9369 -61.5074 177.5519 61.3774 -172.3199 68.9236 -46.5515 63.749 -55.0075 -170.4825 -54.58 -173.3365 71.1885 55.3373 178.3256 -63.5037 177.6641 -59.3476 58.8231 -65.7843 57.2039 175.3747 -55.7022 63.1806 -178.5817 65.0141 -176.1031 -57.8654 -177.6524 -58.7695 59.4682 -53.7755 69.562 -173.447 -177.1741 -53.8366 63.1544 66.4647 -170.1978 -53.2067 53.8904 -69.3483 173.4439 -66.5158 170.2456 53.0377 177.2414 54.0028 -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|-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 0 0 0 0 0 0 0 124.099 AuxInfo=1/0/N:4,6,5,7,9,10,3,8,1,2/E:(1,3)(2,4)/CRV:6.2,10.1/rA:24NN1CCCCCCCC2HHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s1s3;s2s8;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.500210 0.000000 2.488826 4.504558 0.000000 3.840084 3.847276 1.542033 0.000000 3.041518 3.853276 1.539969 2.528487 0.000000 5.018146 3.471384 2.534573 1.533269 2.962233 0.000000 4.434639 3.475510 2.536849 2.967120 1.531740 2.547276 0.000000 5.331160 2.620345 2.984689 2.552937 2.550530 1.544529 1.544324 0.000000 1.492998 5.414302 1.546488 2.528684 2.539355 3.896368 3.904987 4.412615 0.000000 5.869626 1.155351 3.684535 3.075077 3.077523 2.469469 2.471561 1.464995 4.824525 0.000000 2.661892 5.326857 1.117252 2.173418 2.171021 2.779525 2.783150 3.345510 2.180177 4.370691 0.000000 4.089613 4.778252 2.188197 1.105624 3.494021 2.170733 3.974414 3.505537 2.766248 4.060985 2.512339 0.000000 4.175943 3.268197 2.184534 1.108157 2.810145 2.173590 3.382679 2.848402 2.751792 2.802846 3.096748 1.768482 0.000000 3.410983 3.289886 2.183871 2.818667 1.107271 3.392103 2.176517 2.859381 2.756788 2.820897 3.094910 3.826138 2.647408 0.000000 2.678847 4.797078 2.176287 3.489715 1.109196 3.970997 2.180881 3.512197 2.766860 4.074772 2.498824 4.337331 3.816205 1.763480 0.000000 5.945850 3.469541 3.495121 2.174885 3.962725 1.107212 3.506123 2.186216 4.698313 2.673797 3.793045 2.504253 2.487120 4.212412 5.015273 0.000000 5.170092 4.480882 2.823772 2.175478 3.396327 1.107550 2.847642 2.170803 4.237018 3.407764 2.609235 2.487302 3.089371 4.088901 4.229107 1.769991 0.000000 4.573915 4.484059 2.831634 3.408085 2.174474 2.852126 1.107346 2.171831 4.250684 3.409546 2.619811 4.242106 4.087419 3.090196 2.492506 3.860184 2.706975 0.000000 5.090355 3.473890 3.495553 3.965030 2.173142 3.506327 1.107228 2.186592 4.706987 2.675363 3.796758 5.016081 4.197463 2.484385 2.520444 4.344912 3.857930 1.768822 0.000000 6.292516 3.150415 3.963058 3.508186 3.505896 2.181457 2.181630 1.124669 5.451865 2.101323 4.111600 4.331316 3.880118 3.890536 4.339693 2.546632 2.434911 2.434418 2.549912 0.000000 2.117090 5.018213 2.191045 2.865998 2.715059 4.255489 4.154612 4.584760 1.113330 4.652749 3.101161 3.252127 2.641678 2.463913 3.008256 4.949196 4.830657 4.740970 4.796232 5.691470 0.000000 2.181931 5.971990 2.188514 2.658596 3.492776 4.121832 4.708903 4.965529 1.111275 5.395746 2.603615 2.433659 2.910787 3.715506 3.823381 4.760818 4.390628 4.983540 5.610087 5.970936 1.781608 0.000000 1.015462 7.192158 3.377951 4.588054 3.939366 5.882030 5.389108 6.242490 2.074875 6.663232 3.613684 4.723562 4.787520 4.130046 3.559453 6.745834 6.080744 5.579589 5.998809 7.239775 2.399947 2.471998 0.000000 1.015217 7.062908 2.723099 4.080362 3.446426 5.124793 4.635565 5.551016 2.080404 6.306723 2.462299 4.193564 4.641611 4.061285 3.044616 6.082733 5.057244 4.533828 5.369427 6.410630 2.972641 2.489976 1.632829 0.000000 2.4244994 0.7727339 0.7486218 -9.90853 -9.90443 -9.90183 -9.89525 -9.88523 -0.84502 -0.80667 -0.77294 -0.70359 -0.68087 -0.61017 -0.55777 -0.55113 -0.51464 -0.45274 -0.44078 -0.42447 -0.40904 -0.40082 -0.39394 -0.35753 -0.34779 -0.34494 -0.33485 -0.32013 -0.31108 -0.29740 -0.29009 -0.28880 -0.27831 -0.26603 -0.26274 -0.18188 0.00547 0.00728 0.05982 0.07553 0.08906 0.09522 0.10590 0.11854 0.12591 0.12786 0.14506 0.15186 0.16270 0.16519 0.16796 0.17400 0.17995 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4.141678 4.344514 3.875338 3.867376 4.358174 2.543721 2.438202 2.440863 2.546948 0.000000 2.100777 5.075609 2.171658 2.856157 2.747424 4.265551 4.192699 4.612821 1.108037 4.690899 3.077693 3.233722 2.636502 2.511495 3.038073 4.964942 4.823418 4.758582 4.859218 5.706373 0.000000 2.180060 6.062159 2.176633 2.676179 3.508661 4.144035 4.727733 4.999493 1.118333 5.454177 2.559902 2.445912 2.953070 3.750056 3.820440 4.796227 4.392211 4.959375 5.642038 5.992100 1.785259 0.000000 1.023458 7.130262 3.402286 4.656388 3.848983 5.945890 5.329846 6.231044 2.120131 6.612265 3.696796 4.863589 4.812575 4.004236 3.418977 6.826318 6.161236 5.556009 5.897741 7.228823 2.354192 2.648175 0.000000 1.024844 7.203693 2.833597 4.201205 3.532098 5.273641 4.750363 5.693885 2.112020 6.437574 2.599900 4.313041 4.740823 4.135675 3.098437 6.231617 5.197190 4.653681 5.469075 6.559718 2.988622 2.505820 1.697489 0.000000 2.3645745 0.7592300 0.7363138 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= 127 128 128 128 128 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 3916 NPrTT= 19558 LenC2= 3786 LenP2D= 13602. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 1.94D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 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= 127 128 128 128 128 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -421.923464017012 -421.963233012927 -0.039768995915 -422.111246234112 -0.148013221184 -422.092338157374 0.018908076738 -422.146374729872 -0.054036572499 -422.147314285432 -0.000939555560 -422.147334904282 -0.000020618849 -422.147337209410 -0.000002305128 -422.147347948054 -0.000010738643 -422.147348111780 -0.000000163727 -422.147348085931 0.000000025849 -422.147348150002 -0.000000064071 -422.147348166023 -0.000000016021 -422.147348166201 -0.000000000177 -422.147348166200 0.000000000001 -422.147348166207 -0.000000000007 -422.147348166 16 4.201624684703e+02 -2.047676302108e+03 6.719367071394e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=35227462. IVT= 69286 IEndB= 69286 NGot= 939524096 MDV= 905369915 LenX= 905369915 LenY= 905353090 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.26542827e+00 -9.74372954e-01 -1.09944459e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.007800269 -0.002730698 0.007794402 0.039528803 0.027346624 0.072809736 -0.004541679 0.000597744 0.010827134 -0.001685036 -0.001893617 -0.000223504 -0.006466516 0.005742525 -0.003730287 0.003361939 -0.011715701 0.000581886 0.000262385 0.009853780 -0.005821703 0.009046414 -0.003022953 -0.013143310 -0.001437147 0.006455505 -0.003784586 -0.033312307 -0.024564225 -0.066260820 0.000500264 0.000184156 0.002247290 -0.000801024 -0.001504151 -0.000618186 -0.000045249 0.001742845 0.000244496 0.001120014 -0.002014823 0.001896414 0.001067154 -0.002161039 0.000531456 0.000761839 0.000683184 -0.000530351 -0.000706550 0.001813865 -0.001178359 -0.000067677 -0.002427158 -0.000104677 0.000835673 -0.000741553 -0.000046542 -0.005056249 0.001656994 0.007697481 0.000700661 -0.001236519 -0.003906352 -0.000172695 -0.004286076 -0.000347505 -0.009188816 0.007257746 0.008959028 -0.001504471 -0.005036454 -0.013893141 0.072809736 0.014568415 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -422.153324147672 -422.153369521671 -0.000045373999 -422.153369284861 0.000000236809 -422.153369999469 -0.000000714608 -422.153420421847 -0.000050422378 -422.153420382979 0.000000038869 -422.153420500561 -0.000000117582 -422.153420594180 -0.000000093619 -422.153420609480 -0.000000015300 -422.153420609568 -0.000000000088 -422.153420609578 -0.000000000010 -422.153420609581 -0.000000000003 -422.153420610 12 4.198395610370e+02 -2.039260124604e+03 6.679772843246e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=35227462. IVT= 69286 IEndB= 69286 NGot= 939524096 MDV= 905369915 LenX= 905369915 LenY= 905353090 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= 8256 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 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.004833 -13.972782 -9.945200 -9.938893 -9.919232 -9.910406 -9.906317 -9.899587 -9.895937 -9.885182 -0.829168 -0.799607 -0.766122 -0.699473 -0.676622 -0.608932 -0.555760 -0.551083 -0.511171 -0.452383 -0.439356 -0.426193 -0.406680 -0.399782 -0.393056 -0.357301 -0.346943 -0.343466 -0.333709 -0.318828 -0.309184 -0.292758 -0.289622 -0.284313 -0.274853 -0.266291 -0.261163 -0.175594 -0.004763 -0.003942 0.060143 0.073348 0.089326 0.096794 0.106059 0.119925 0.126037 0.126953 0.140030 0.152892 0.160981 0.165162 0.168894 0.172387 0.179555 0.183731 0.186134 0.195728 0.218998 0.225138 0.235833 0.240156 0.244354 0.257166 0.288992 0.295816 0.320502 0.329797 0.334743 0.341070 0.353903 0.361290 0.374140 0.381251 0.393597 0.402779 0.442148 0.446897 0.462794 0.473360 0.483074 0.491410 0.496936 0.522931 0.533692 0.553451 0.583470 0.614935 0.658367 0.681066 0.686992 0.714765 0.774707 0.801932 0.823708 0.859558 0.930808 0.941428 0.951496 0.963167 0.988445 1.007126 1.023112 1.033826 1.083467 1.089806 1.135133 1.139244 1.159292 1.185584 1.200208 1.219065 1.235359 1.339446 1.364543 1.400546 1.431268 1.476127 22.432670 22.519745 22.600314 22.607644 22.648921 22.653331 22.680169 22.687391 31.468524 31.499781 22.047822 22.050089 15.958586 15.948986 15.959562 15.957956 15.957962 15.958579 15.957493 15.957316 2.172985 1.729000 1.435081 1.494585 1.403174 1.515471 1.355943 1.484685 1.158393 1.118708 1.040199 1.243004 1.084159 1.216183 1.081023 1.248997 1.246853 1.183242 1.283468 1.260324 1.152042 1.455370 1.732177 1.412240 1.200305 1.445265 1.387356 1.625199 1.782110 1.714358 1.131186 1.298162 1.098932 1.196130 1.148833 1.067930 1.147483 1.145875 1.237186 1.084019 1.416271 1.280632 1.181405 1.522283 1.358605 1.337276 1.220069 1.317908 1.434769 1.553544 1.325749 1.138714 1.385294 1.584094 1.226219 1.566911 1.656236 1.294036 1.662787 1.851593 1.684786 1.674382 1.458846 1.503372 2.119163 1.769686 1.995001 2.018442 2.321669 2.240722 1.941072 2.031970 1.989117 2.179706 2.225976 2.012376 2.009742 1.962026 1.704485 2.173289 1.977228 1.691406 2.190872 2.551960 3.314422 3.109049 3.245381 3.274455 3.113716 3.300407 2.732532 3.048191 3.096474 2.997089 2.725511 2.855326 2.693865 2.738151 2.714513 2.742582 2.739773 2.690415 2.856126 2.869815 3.882942 3.021948 2.922860 3.025173 57.421225 57.415606 57.412280 57.406935 57.396652 57.373080 57.386912 57.378009 80.073353 80.060539 4.198395610370D+02 PT882.100S 2018-04-10T16:24:59.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 N N C C C C C C C C H H H H H H H H H H H H H H -0.540311 0.012351 0.033935 -0.479216 -0.446844 -0.444938 -0.447948 -0.085023 -0.484885 -0.232704 0.184069 0.204117 0.229321 0.220616 0.245053 0.219178 0.212495 0.211648 0.220591 0.241970 0.215220 0.193895 0.267291 0.250120 0.00000 -9.91041 -9.90632 -9.89959 -9.89594 -9.88518 -0.82917 -0.79961 -0.76612 -0.69947 -0.67662 -0.60893 -0.55576 -0.55108 -0.51117 -0.45238 -0.43936 -0.42619 -0.40668 -0.39978 -0.39306 -0.35730 -0.34694 -0.34347 -0.33371 -0.31883 -0.30918 -0.29276 -0.28962 -0.28431 -0.27485 -0.26629 -0.26116 -0.17559 -0.00476 -0.00394 0.06014 0.07335 0.08933 0.09679 0.10606 0.11993 0.12604 0.12695 0.14003 0.15289 0.16098 0.16516 0.16889 0.17239 0.17955 0.18373 0.18613 0.19573 0.21900 0.22514 0.23583 0.24016 0.24435 0.25717 0.28899 0.29582 0.32050 0.32980 0.33474 0.34107 0.35390 0.36129 0.37414 0.38125 0.39360 0.40278 0.44215 0.44690 0.46279 0.47336 0.48307 0.49141 0.49694 0.52293 0.53369 0.55345 0.58347 0.61493 0.65837 0.68107 0.68699 0.71476 0.77471 0.80193 0.82371 0.85956 0.93081 0.94143 0.95150 0.96317 0.98844 1.00713 1.02311 1.03383 1.08347 1.08981 1.13513 1.13924 1.15929 1.18558 1.20021 1.21906 1.23536 1.33945 1.36454 1.40055 1.43127 1.47613 22.43267 22.51974 22.60031 22.60764 22.64892 22.65333 22.68017 22.68739 31.46852 31.49978 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 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 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 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|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.15929 0.83123 0.83010 0.76352 0.99333 1.11464 0.97214 0.27768 0.42435 0.21135 1.16042 0.82964 0.95167 0.74404 0.87398 0.84875 0.99157 0.21128 0.22358 0.18612 1.17435 0.81412 0.72598 0.53299 0.86300 0.86365 0.88272 0.00432 0.01293 0.08123 1.17428 0.81421 0.71999 0.64906 0.86706 0.90221 0.89218 0.10318 0.17770 0.16725 1.17427 0.81421 0.72132 0.63888 0.88011 0.88625 0.89878 0.10758 0.13850 0.18249 1.17431 0.81421 0.72330 0.65414 0.88488 0.85608 0.90864 0.12395 0.12046 0.17341 1.17431 0.81421 0.72323 0.65519 0.86528 0.89076 0.89406 0.09203 0.15667 0.16760 1.17432 0.81412 0.72714 0.60224 0.89603 0.88323 0.85178 0.06891 0.01201 0.06191 1.17436 0.81423 0.72921 0.65263 0.83474 0.88909 0.89204 0.10724 0.20307 0.16569 1.17469 0.81371 0.78862 0.36091 0.80800 0.78989 0.89408 0.21713 0.21868 0.14474 0.51523 0.30525 0.51415 0.28514 0.51169 0.26402 0.51189 0.27589 0.51045 0.24522 0.51364 0.26806 0.51302 0.27943 0.51294 0.28190 0.51351 0.26772 0.50973 0.24553 0.51516 0.27520 0.51482 0.29338 0.50309 0.21804 0.50304 0.23821 Mulliken charges: 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 N N C C C C C C C C H H H H H H H H H H H H H H -0.577637 -0.021054 0.044713 -0.467124 -0.442392 -0.433365 -0.433323 -0.091689 -0.462298 -0.210467 0.179519 0.200713 0.224290 0.212215 0.244323 0.218294 0.207554 0.205163 0.218772 0.244737 0.209639 0.191800 0.278869 0.258745 0.00000 -1.33954875e+00 -8.22812865e-01 -1.10350257e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.4048 -2.0914 -2.8048 4.8820 -62.4945 -62.6836 -62.8070 -2.1202 -9.8142 -0.7367 0.1672 -0.0219 -0.1453 -2.1202 -9.8142 -0.7367 -54.0233 1.9815 -6.1123 9.1222 -9.6687 -20.4517 -9.8338 -0.4505 -0.0949 -10.8741 -1419.5131 -406.6635 -350.1415 -48.4635 -78.5595 11.7674 1.0124 -16.1535 3.8894 -342.2929 -331.0944 -127.2676 2.5206 -6.9016 -14.0187 0 -422.1534206 2.461E-9 7.708E-5 0.1243357,-0.0163021,-0.1080336,-1.576294,-7.2966022,-0.5477153 C01 [X(C8H14N2)] -1.3395488 -0.8228129 -1.1035026 @ 0.000048421 0.000064587 -0.000002461 0.000181290 0.000120108 0.000338699 0.000022293 -0.000057908 -0.000001902 -0.000006200 -0.000004644 -0.000021306 -0.000049605 -0.000031780 0.000033323 0.000062080 0.000073515 0.000003175 0.000077500 -0.000074088 0.000001896 0.000023936 -0.000001538 0.000011452 0.000036308 -0.000064632 0.000005592 -0.000239037 -0.000097877 -0.000340125 0.000011470 0.000036819 0.000040916 -0.000009291 -0.000004072 0.000005261 -0.000004360 -0.000001862 0.000018975 -0.000013712 0.000011518 0.000004754 -0.000021418 0.000015485 -0.000029192 0.000033008 -0.000036261 -0.000007941 0.000008618 -0.000033848 0.000022583 -0.000005722 0.000056510 0.000002981 0.000012001 0.000040214 -0.000013538 -0.000024296 0.000012107 0.000019888 -0.000006303 -0.000011228 -0.000034582 -0.000016221 -0.000004387 -0.000010365 -0.000078786 0.000051641 0.000038696 -0.000041976 -0.000058382 -0.000086780 124.099 AuxInfo=1/0/N:4,6,5,7,9,10,3,8,1,2/E:(1,3)(2,4)/CRV:6.2,10.1/rA:24NN1CCCCCCCC2HHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s1s3;s2s8;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000291897 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C8H14N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 124.099 0 1 AuxInfo=1/0/N:4,6,5,7,9,10,3,8,1,2/E:(1,3)(2,4)/CRV:6.2,10.1/rA:24NN1CCCCCCCC2HHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s1s3;s2s8;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7414.inp" -scrdir="/scratch/" chk=000291897-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 000291897 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 1 1 1 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 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| 0.000381 0.000142 0.018414 0.006738 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.343880e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 529.2898776519 128 296 128 38 38 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 24 24 24 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.099 AuxInfo=1/0/N:4,6,5,7,9,10,3,8,1,2/E:(1,3)(2,4)/CRV:6.2,10.1/rA:24NN1CCCCCCCC2HHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s1s3;s2s8;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.544697 0.000000 2.501078 4.564776 0.000000 3.864115 3.913556 1.549142 0.000000 3.047664 3.912656 1.547074 2.543786 0.000000 5.059034 3.541495 2.562031 1.545596 2.983860 0.000000 4.459154 3.546267 2.560124 2.986552 1.543608 2.565338 0.000000 5.368193 2.673741 3.016882 2.574476 2.571074 1.561395 1.561981 0.000000 1.476997 5.491143 1.547282 2.555304 2.560139 3.934013 3.935970 4.455433 0.000000 5.900763 1.193961 3.719861 3.110849 3.108285 2.503454 2.506504 1.479783 4.878226 0.000000 2.690101 5.385122 1.115028 2.164897 2.166819 2.793088 2.792563 3.370077 2.166674 4.400202 0.000000 4.119799 4.848968 2.194363 1.108127 3.508815 2.179703 3.990954 3.527691 2.790318 4.100475 2.500209 0.000000 4.188143 3.320097 2.183083 1.109627 2.824695 2.180994 3.402093 2.860093 2.783847 2.827577 3.085932 1.779896 0.000000 3.417438 3.310977 2.177047 2.815064 1.110056 3.388872 2.179027 2.849064 2.786899 2.815884 3.084514 3.828429 2.641733 0.000000 2.674713 4.850450 2.175430 3.497205 1.104573 3.989446 2.193368 3.533574 2.769244 4.102835 2.494066 4.342871 3.822910 1.777297 0.000000 5.989389 3.548276 3.523634 2.194816 3.989263 1.105625 3.525723 2.199459 4.744058 2.713991 3.804670 2.522460 2.509718 4.216668 5.036731 0.000000 5.198374 4.542772 2.833747 2.183591 3.381630 1.108538 2.820670 2.166217 4.254367 3.428347 2.607190 2.504590 3.096598 4.059221 4.210346 1.783500 0.000000 4.603727 4.546739 2.833004 3.383830 2.184676 2.821342 1.108770 2.166897 4.257199 3.430813 2.607642 4.207893 4.070006 3.097528 2.525456 3.826578 2.623032 0.000000 5.114719 3.556231 3.521943 3.992683 2.193896 3.525304 1.105624 2.199464 4.747809 2.718415 3.804465 5.039825 4.232361 2.512658 2.542108 4.368563 3.825455 1.782744 0.000000 6.328530 3.175703 3.990817 3.518381 3.517064 2.187678 2.190745 1.108851 5.484844 2.088323 4.141678 4.344514 3.875338 3.867376 4.358173 2.543721 2.438202 2.440863 2.546948 0.000000 2.100777 5.075609 2.171658 2.856157 2.747424 4.265551 4.192699 4.612821 1.108037 4.690899 3.077693 3.233722 2.636502 2.511494 3.038073 4.964943 4.823418 4.758582 4.859218 5.706373 0.000000 2.180060 6.062158 2.176633 2.676180 3.508661 4.144036 4.727733 4.999492 1.118333 5.454177 2.559902 2.445912 2.953069 3.750055 3.820440 4.796227 4.392211 4.959375 5.642038 5.992099 1.785259 0.000000 1.023458 7.130262 3.402285 4.656388 3.848983 5.945891 5.329846 6.231044 2.120130 6.612265 3.696795 4.863589 4.812574 4.004235 3.418977 6.826318 6.161236 5.556009 5.897741 7.228822 2.354192 2.648174 0.000000 1.024844 7.203693 2.833597 4.201205 3.532098 5.273641 4.750363 5.693885 2.112020 6.437575 2.599900 4.313041 4.740823 4.135674 3.098438 6.231618 5.197190 4.653680 5.469075 6.559718 2.988622 2.505820 1.697489 0.000000 C8H14N2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.099 AuxInfo=1/0/N:4,6,5,7,9,10,3,8,1,2/E:(1,3)(2,4)/CRV:6.2,10.1/rA:24NN1CCCCCCCC2HHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s1s3;s2s8;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 2.3645748 0.7592301 0.7363139 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= 3916 NPrTT= 19558 LenC2= 3786 LenP2D= 13602. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 1.94D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 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= 128 128 128 128 128 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -421.935998902152 -422.014597270524 -0.078598368372 -422.097656646000 -0.083059375476 -421.510119209667 0.587537436333 -422.072860238384 -0.562741028717 -422.152819047382 -0.079958808998 -422.153161149524 -0.000342102142 -422.153198392583 -0.000037243059 -422.153206267711 -0.000007875128 -422.153473432438 -0.000267164727 -422.153473906180 -0.000000473742 -422.153473598414 0.000000307766 -422.153473953697 -0.000000355283 -422.153473955715 -0.000000002018 -422.153473955963 -0.000000000248 -422.153473955967 -0.000000000004 -422.153473956 16 4.198392802625e+02 -2.039259912980e+03 6.679772811091e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=35227678. IVT= 69502 IEndB= 69502 NGot= 402653184 MDV= 368498787 LenX= 368498787 LenY= 368481962 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= 8256 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 402652812 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=35178083. 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 4.56D-15 1.33D-09 XBig12= 1.03D+02 2.98D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 4.56D-15 1.33D-09 XBig12= 1.78D+01 9.66D-01. 72 vectors produced by pass 2 Test12= 4.56D-15 1.33D-09 XBig12= 9.79D-02 3.69D-02. 72 vectors produced by pass 3 Test12= 4.56D-15 1.33D-09 XBig12= 8.76D-05 1.09D-03. 31 vectors produced by pass 4 Test12= 4.56D-15 1.33D-09 XBig12= 6.78D-09 2.83D-05. 3 vectors produced by pass 5 Test12= 4.56D-15 1.33D-09 XBig12= 5.47D-13 1.47D-07. 1 vectors produced by pass 6 Test12= 4.56D-15 1.33D-09 XBig12= 2.21D-16 1.39D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 323 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 91.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 101.279 -0.402 83.264 -4.807 -1.961 89.754 141.846 1.616 131.684 -21.017 -10.820 172.957 (Enter /mnt/data/applications/G09/g09/l716.exe) PT710.800S 2018-04-10T16:28:21.000+02:00 -14.00483 -13.97279 -9.94521 -9.93889 -9.91924 -9.91040 -9.90632 -9.89960 -9.89594 -9.88519 -0.82916 -0.79961 -0.76613 -0.69947 -0.67662 -0.60893 -0.55576 -0.55108 -0.51117 -0.45239 -0.43938 -0.42620 -0.40668 -0.39978 -0.39306 -0.35730 -0.34694 -0.34346 -0.33370 -0.31883 -0.30918 -0.29276 -0.28962 -0.28431 -0.27485 -0.26629 -0.26116 -0.17560 -0.00475 -0.00394 0.06015 0.07334 0.08932 0.09678 0.10605 0.11992 0.12603 0.12695 0.14003 0.15288 0.16098 0.16517 0.16889 0.17239 0.17956 0.18373 0.18613 0.19573 0.21900 0.22513 0.23584 0.24016 0.24435 0.25716 0.28900 0.29583 0.32049 0.32980 0.33470 0.34106 0.35390 0.36128 0.37413 0.38124 0.39360 0.40279 0.44215 0.44689 0.46279 0.47336 0.48308 0.49140 0.49692 0.52293 0.53366 0.55339 0.58346 0.61493 0.65836 0.68106 0.68693 0.71478 0.77470 0.80190 0.82368 0.85956 0.93082 0.94142 0.95149 0.96315 0.98845 1.00714 1.02313 1.03384 1.08347 1.08980 1.13513 1.13924 1.15929 1.18558 1.20020 1.21907 1.23533 1.33942 1.36454 1.40055 1.43127 1.47613 22.43267 22.51974 22.60032 22.60764 22.64892 22.65333 22.68017 22.68739 31.46852 31.49979 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 N N C C C C C C C C H H H H H H H H H H H H H H -0.577703 -0.021092 0.044328 -0.467189 -0.442413 -0.432853 -0.432943 -0.092489 -0.462134 -0.210178 0.179638 0.200725 0.224311 0.212224 0.244331 0.218231 0.207477 0.205111 0.218743 0.244831 0.209611 0.191794 0.278883 0.258754 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 N N C C C C C C C C -0.040065 -0.021092 0.223966 -0.042153 0.014143 -0.007145 -0.009089 0.152342 -0.060729 -0.210178 0.00000 1.29149327e+00 6.86983602e-01 -1.24485119e+00 1.01278988e+02 -4.02163637e-01 8.32637929e+01 -4.80744947e+00 -1.96096535e+00 8.97540679e+01 -6.2840 -4.0582 0.0007 0.0010 0.0010 17.0162 63.5483 103.0678 143.9358 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 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 63.4147 103.0341 143.9242 157.9847 211.6669 223.0136 248.9191 319.0405 341.6976 410.4580 430.5432 442.2547 509.3194 570.6175 608.8028 646.4770 783.9065 793.7118 796.1301 876.7570 912.8406 933.0879 939.0408 955.9934 1018.3773 1046.8606 1068.3816 1083.3653 1096.2246 1112.0979 1135.7572 1163.1128 1183.8531 1236.1137 1257.4853 1269.0508 1277.7028 1294.9105 1314.0409 1321.0889 1334.9320 1346.0278 1350.7124 1364.5808 1380.4401 1458.7280 1463.3124 1469.3527 1476.2004 1480.8058 1641.3029 2183.7880 2868.3766 2923.6607 2967.1302 2973.5871 2977.5830 2982.5183 2997.3583 3012.4683 3027.7673 3049.3376 3053.1877 3059.0602 3462.4150 3589.9106 5.5068 2.9793 3.5728 3.1122 1.2890 2.2643 2.0705 2.3807 3.9355 2.2677 2.7578 2.9792 2.2752 5.0700 1.3634 2.9385 1.8533 2.9643 2.0895 1.9202 2.3905 1.7314 1.4045 2.1760 1.6016 2.1365 1.7885 1.5759 1.5368 2.2475 2.1933 1.5797 1.4032 1.4117 1.1972 1.4111 1.2001 1.3655 1.3309 1.3758 1.3849 1.4599 1.3993 1.5951 1.4021 1.0829 1.0848 1.0833 1.0845 1.0874 1.0944 12.5438 1.0710 1.0814 1.0607 1.0672 1.0678 1.0622 1.0776 1.0895 1.0986 1.1000 1.1011 1.0978 1.0451 1.0976 0.0130 0.0186 0.0436 0.0458 0.0340 0.0664 0.0756 0.1428 0.2707 0.2251 0.3012 0.3433 0.3477 0.9726 0.2977 0.7236 0.6710 1.1003 0.7803 0.8697 1.1736 0.8882 0.7297 1.1717 0.9786 1.3795 1.2028 1.0897 1.0881 1.6377 1.6670 1.2591 1.1587 1.2709 1.1154 1.3389 1.1543 1.3490 1.3540 1.4147 1.4541 1.5584 1.5041 1.7500 1.5743 1.3577 1.3686 1.3780 1.3925 1.4049 1.7370 35.2453 5.1917 5.4460 5.5020 5.5598 5.5780 5.5672 5.7041 5.8251 5.9340 6.0263 6.0476 6.0530 7.3819 8.3344 2.1445 2.3640 2.9537 2.7497 39.7616 6.4212 0.0635 2.0310 2.2004 5.2591 1.3765 1.5522 23.3905 0.5347 187.4532 4.3381 0.3622 1.1570 1.5417 4.1593 3.8872 2.3367 8.3708 6.9126 10.7448 1.4382 1.7255 2.0169 0.4365 12.7168 1.7406 7.8963 2.4570 0.9006 2.1924 4.9085 5.4905 0.8902 1.4185 1.9317 0.4089 0.4321 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