Gaussian 09 GINC-KIMIK2073 CBGUSER 000114469 EM64L-G09RevD.01 29-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 144.14999999999998 0 1 AuxInfo=1/0/N:9,10,7,8,5,6,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)/CRV:9.1,10.3/rA:28S3O1CCCCCCCCHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s3;s4;s3;s4;s5;s6;s3;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9155.inp" -scrdir="/scratch/" chk=000114469.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000114469 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 32 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 1 1 1 1 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 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 R25 R26 R27 1 1 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 2 3 4 5 7 11 6 8 12 9 13 14 10 15 16 17 18 19 20 21 22 23 24 25 26 27 28 1.4925 1.8347 1.8067 1.5341 1.5268 1.0919 1.5339 1.5267 1.0917 1.5238 1.0972 1.0973 1.5238 1.0973 1.0971 1.0971 1.0948 1.0927 1.0967 1.0957 1.0939 1.0937 1.0946 1.0951 1.0937 1.0935 1.0956 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A46 A47 A48 A49 A50 A51 2 2 3 1 1 1 5 5 7 1 1 1 6 6 8 3 3 3 9 9 13 4 4 4 10 10 15 3 3 3 17 17 18 4 4 4 20 20 21 5 5 5 23 23 24 6 6 6 26 26 27 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 10 10 10 10 10 10 3 4 4 5 7 11 7 11 11 6 8 12 8 12 12 9 13 14 13 14 14 10 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 106.5783 107.96 94.9537 111.0156 108.6637 109.7 110.6045 106.1902 110.66 111.0269 108.6658 110.5322 110.6091 105.4084 110.5889 113.6205 109.0974 110.335 108.325 108.5792 106.6309 113.623 109.7567 109.4276 108.6011 108.7361 106.4411 109.7996 113.2484 112.9298 106.7507 104.8658 108.737 110.4546 113.2148 112.1442 107.4579 104.8887 108.2413 112.1383 111.0683 109.798 108.6004 107.2123 107.8567 111.9923 112.4432 109.3864 108.6149 107.1212 107.027 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 2 2 2 4 4 4 2 2 2 3 3 3 1 1 1 7 7 7 11 11 11 1 1 1 5 5 5 11 11 11 1 1 1 8 8 8 12 12 12 1 1 1 6 6 6 12 12 12 3 3 3 13 13 13 14 14 14 4 4 4 15 15 15 16 16 16 1 1 1 1 1 1 1 1 1 1 1 1 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 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 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 5 7 11 5 7 11 6 8 12 6 8 12 9 13 14 9 13 14 9 13 14 17 18 19 17 18 19 17 18 19 10 15 16 10 15 16 10 15 16 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 71.4476 -50.4014 -171.4991 -178.1424 60.0086 -61.0891 -68.9217 169.2151 47.6892 -178.1396 59.9972 -61.5287 58.4137 179.3813 -63.7903 179.1229 -59.9095 56.9189 -60.7674 60.2002 177.0286 165.6504 46.438 -77.7106 43.5512 -75.6613 160.1902 -73.8437 166.9439 42.7953 -61.5991 60.2049 176.6644 59.1232 -179.0728 -62.6132 178.6845 -59.5115 56.948 160.8738 40.3181 -82.5199 38.7563 -81.7994 155.3626 -77.6349 161.8094 38.9714 -68.2814 53.4372 172.6414 170.3187 -67.9627 51.2415 54.8893 176.6078 -64.188 -60.376 62.259 -178.9764 177.1798 -60.1851 58.5794 61.7444 -175.6206 -56.856 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 154 168 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 28 28 28 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= 5050 NPrTT= 24134 LenC2= 4882 LenP2D= 16243. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 4.04D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 154 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00207 0.00252 0.00362 0.00394 0.00423 0.00447 0.00455 0.00477 0.02812 0.03345 0.03504 0.03554 0.04368 0.04839 0.04861 0.04891 0.05369 0.05418 0.05442 0.05533 0.05606 0.05643 0.05700 0.05885 0.06662 0.06865 0.08194 0.08653 0.08771 0.10789 0.12409 0.12522 0.13017 0.15300 0.15752 0.15900 0.16000 0.16002 0.16005 0.16009 0.16037 0.16067 0.16086 0.16134 0.16356 0.16942 0.17220 0.18467 0.19407 0.21543 0.22088 0.23192 0.28192 0.29203 0.29830 0.30006 0.30628 0.31436 0.33059 0.33897 0.33979 0.34024 0.34035 0.34059 0.34112 0.34194 0.34208 0.34273 0.34297 0.34358 0.34411 0.34444 0.34468 0.34504 0.34701 0.35105 0.37050 0.47571 RFO step: Lambda=-3.40325560D-07. 1 2 3 0.00248204 0.00000310 0.00000000 0.00000172 0.00000023 0.00000023 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 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 A48 A49 A50 A51 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 3.17515 3.80817 3.78349 2.90726 2.88464 2.08945 2.90020 2.89644 2.08847 2.91633 2.09682 2.09437 2.91659 2.09662 2.09624 2.08861 2.09956 2.08652 2.09200 2.08588 2.09023 2.08812 2.09151 2.08738 2.08866 2.08899 2.08724 1.80472 1.82166 1.69471 1.86336 1.85362 1.78846 2.00076 1.94021 1.99679 1.85457 1.87321 1.80201 2.05483 1.91593 1.94312 1.99390 1.87465 1.90217 1.90720 1.92817 1.85169 2.01367 1.86596 1.88506 1.90363 1.91970 1.87010 1.92826 1.90021 1.96487 1.89993 1.88942 1.87964 1.91756 1.95104 1.95184 1.87998 1.87515 1.88522 1.94543 1.93774 1.93517 1.88343 1.87920 1.88023 1.96096 1.93684 1.91938 1.89205 1.87947 1.87206 1.65197 -0.49032 -2.59049 -2.76950 1.37141 -0.72877 -0.62573 -2.83849 1.39034 -2.47310 1.59733 -0.45702 1.16669 -2.99815 -0.99927 -3.06909 -0.95075 1.04813 -0.77074 1.34760 -2.93671 2.74685 0.66129 -1.42165 0.69390 -1.39166 2.80859 -1.57700 2.62062 0.53768 -1.29012 0.83007 2.83749 0.80870 2.92888 -1.34688 3.05560 -1.10740 0.90002 3.13613 1.04995 -1.06643 1.04706 -1.03911 3.12770 -1.18696 3.01005 0.89367 -1.07848 1.02191 3.11140 3.10442 -1.07837 1.01112 1.07350 -3.10930 -1.01980 -1.08833 1.03316 3.10167 3.09512 -1.06657 1.00194 1.04888 -3.11282 -1.04431 0.00000 -0.00006 0.00018 0.00004 -0.00005 0.00004 -0.00003 0.00000 0.00008 0.00008 -0.00001 0.00003 0.00003 0.00008 0.00000 0.00003 -0.00001 0.00004 0.00003 0.00001 0.00004 0.00002 0.00002 0.00003 0.00003 0.00002 0.00004 0.00005 0.00005 -0.00016 -0.00009 0.00006 0.00002 0.00004 0.00002 -0.00006 0.00000 -0.00003 0.00000 0.00005 -0.00002 0.00000 -0.00003 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00006 -0.00001 -0.00003 -0.00003 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00003 0.00001 -0.00002 -0.00001 -0.00002 -0.00003 0.00002 0.00004 0.00001 -0.00002 -0.00002 0.00001 0.00002 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 -0.00004 -0.00001 0.00001 -0.00002 0.00001 0.00003 -0.00001 0.00001 0.00002 -0.00002 0.00000 -0.00002 -0.00001 -0.00002 0.00002 0.00003 0.00003 -0.00001 0.00000 0.00000 -0.00002 -0.00003 -0.00003 0.00002 0.00002 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00002 0.00002 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 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 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00039 0.00032 0.00142 -0.00012 -0.00011 -0.00003 -0.00016 -0.00015 -0.00003 0.00000 -0.00001 -0.00002 0.00005 0.00000 -0.00002 -0.00001 -0.00008 -0.00001 0.00001 -0.00005 -0.00003 -0.00004 0.00000 -0.00003 -0.00003 -0.00002 -0.00003 0.00038 0.00017 -0.00041 0.00023 -0.00003 -0.00021 0.00012 0.00002 -0.00015 -0.00005 -0.00024 -0.00049 0.00042 0.00019 0.00002 -0.00006 0.00008 0.00007 0.00001 -0.00005 -0.00006 0.00006 -0.00007 0.00011 -0.00006 -0.00006 0.00001 -0.00004 0.00017 -0.00007 0.00024 0.00000 -0.00029 0.00010 0.00005 -0.00006 -0.00002 -0.00008 0.00001 -0.00002 0.00001 0.00005 -0.00004 0.00002 -0.00003 0.00003 0.00001 0.00002 0.00005 -0.00003 -0.00009 -0.00114 -0.00139 -0.00112 -0.00101 -0.00125 -0.00098 0.00250 0.00216 0.00248 0.00219 0.00185 0.00217 0.00010 0.00014 0.00015 0.00029 0.00033 0.00034 0.00021 0.00025 0.00026 0.00093 0.00055 0.00085 0.00059 0.00021 0.00051 0.00059 0.00021 0.00051 -0.00187 -0.00196 -0.00193 -0.00195 -0.00204 -0.00200 -0.00137 -0.00146 -0.00142 0.00059 0.00053 0.00052 0.00057 0.00051 0.00050 -0.00011 -0.00017 -0.00018 -0.00043 -0.00048 -0.00049 -0.00051 -0.00056 -0.00056 -0.00042 -0.00047 -0.00047 0.00001 0.00010 0.00001 0.00010 0.00019 0.00011 0.00015 0.00024 0.00016 -0.00008 -0.00041 0.00102 0.00012 -0.00001 0.00013 -0.00017 -0.00001 0.00017 0.00017 0.00000 0.00007 -0.00005 0.00026 0.00001 0.00007 -0.00004 0.00010 0.00009 0.00007 0.00010 0.00007 0.00004 0.00007 0.00008 0.00007 0.00012 -0.00008 0.00009 -0.00010 -0.00051 0.00038 0.00033 -0.00005 0.00005 -0.00017 -0.00040 -0.00025 -0.00009 0.00033 0.00011 0.00020 -0.00003 0.00008 -0.00010 0.00013 -0.00004 -0.00003 0.00007 0.00002 0.00000 -0.00014 0.00017 -0.00015 -0.00008 0.00003 0.00007 -0.00018 -0.00007 0.00022 0.00005 0.00021 -0.00001 -0.00012 -0.00002 -0.00013 -0.00017 0.00014 0.00013 0.00007 -0.00017 -0.00001 -0.00003 0.00006 0.00000 -0.00011 0.00001 0.00007 -0.00075 -0.00063 -0.00075 -0.00070 -0.00058 -0.00070 0.00061 0.00060 0.00053 0.00071 0.00070 0.00063 0.00006 0.00026 0.00021 0.00016 0.00036 0.00032 -0.00008 0.00012 0.00007 0.00080 0.00105 0.00071 0.00120 0.00145 0.00111 0.00135 0.00160 0.00125 0.00064 0.00053 0.00036 0.00022 0.00010 -0.00006 0.00090 0.00078 0.00062 -0.00065 -0.00067 -0.00065 -0.00015 -0.00018 -0.00015 -0.00081 -0.00083 -0.00080 -0.00010 -0.00003 0.00014 -0.00027 -0.00021 -0.00004 -0.00029 -0.00022 -0.00005 0.00005 -0.00007 0.00006 0.00008 -0.00005 0.00008 0.00024 0.00012 0.00024 -0.00048 -0.00009 0.00244 0.00000 -0.00012 0.00010 -0.00033 -0.00016 0.00014 0.00017 -0.00001 0.00005 0.00000 0.00026 -0.00001 0.00005 -0.00012 0.00009 0.00009 0.00003 0.00007 0.00003 0.00004 0.00004 0.00004 0.00004 0.00009 0.00030 0.00025 -0.00051 -0.00028 0.00035 0.00012 0.00007 0.00007 -0.00032 -0.00045 -0.00049 -0.00058 0.00075 0.00030 0.00021 -0.00009 0.00016 -0.00003 0.00014 -0.00009 -0.00009 0.00013 -0.00005 0.00011 -0.00020 0.00012 -0.00014 -0.00012 0.00020 0.00000 0.00006 -0.00007 -0.00007 0.00015 0.00026 -0.00007 -0.00014 -0.00010 -0.00012 -0.00018 0.00015 0.00018 0.00003 -0.00015 -0.00004 0.00000 0.00007 0.00002 -0.00006 -0.00002 -0.00001 -0.00189 -0.00201 -0.00186 -0.00171 -0.00183 -0.00168 0.00310 0.00276 0.00301 0.00289 0.00255 0.00280 0.00016 0.00040 0.00036 0.00045 0.00069 0.00065 0.00013 0.00037 0.00033 0.00173 0.00160 0.00156 0.00180 0.00167 0.00162 0.00193 0.00181 0.00176 -0.00123 -0.00144 -0.00156 -0.00173 -0.00194 -0.00206 -0.00047 -0.00068 -0.00080 -0.00006 -0.00014 -0.00013 0.00042 0.00033 0.00035 -0.00091 -0.00100 -0.00098 -0.00054 -0.00052 -0.00035 -0.00078 -0.00077 -0.00060 -0.00071 -0.00069 -0.00052 0.00005 0.00003 0.00006 0.00018 0.00015 0.00019 0.00039 0.00036 0.00040 3.17467 3.80807 3.78593 2.90726 2.88452 2.08955 2.89987 2.89628 2.08860 2.91650 2.09681 2.09443 2.91659 2.09688 2.09623 2.08866 2.09944 2.08662 2.09209 2.08591 2.09029 2.08815 2.09155 2.08742 2.08871 2.08903 2.08734 1.80502 1.82191 1.69420 1.86309 1.85397 1.78859 2.00083 1.94029 1.99647 1.85412 1.87272 1.80142 2.05558 1.91623 1.94333 1.99381 1.87481 1.90214 1.90734 1.92808 1.85160 2.01380 1.86591 1.88517 1.90344 1.91982 1.86996 1.92814 1.90041 1.96487 1.89999 1.88935 1.87957 1.91771 1.95130 1.95177 1.87984 1.87505 1.88510 1.94525 1.93789 1.93535 1.88346 1.87906 1.88019 1.96096 1.93690 1.91940 1.89199 1.87945 1.87204 1.65008 -0.49233 -2.59235 -2.77121 1.36957 -0.73045 -0.62263 -2.83573 1.39335 -2.47020 1.59988 -0.45422 1.16685 -2.99775 -0.99891 -3.06864 -0.95006 1.04878 -0.77062 1.34797 -2.93638 2.74858 0.66289 -1.42010 0.69570 -1.38999 2.81021 -1.57507 2.62243 0.53944 -1.29135 0.82863 2.83592 0.80697 2.92695 -1.34895 3.05513 -1.10808 0.89921 3.13607 1.04981 -1.06655 1.04748 -1.03878 3.12804 -1.18787 3.00905 0.89269 -1.07902 1.02139 3.11105 3.10364 -1.07914 1.01053 1.07279 -3.10999 -1.02032 -1.08827 1.03319 3.10173 3.09530 -1.06643 1.00212 1.04927 -3.11246 -1.04391 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000178 0.000033 0.009723 0.002482 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.533932e-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 R25 R26 R27 1 1 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 2 3 4 5 7 11 6 8 12 9 13 14 10 15 16 17 18 19 20 21 22 23 24 25 26 27 28 1.6802 2.0152 2.0021 1.5385 1.5265 1.1057 1.5347 1.5327 1.1052 1.5433 1.1096 1.1083 1.5434 1.1095 1.1093 1.1052 1.111 1.1041 1.107 1.1038 1.1061 1.105 1.1068 1.1046 1.1053 1.1054 1.1045 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-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 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 A48 A49 A50 A51 2 2 3 1 1 1 5 5 7 1 1 1 6 6 8 3 3 3 9 9 13 4 4 4 10 10 15 3 3 3 17 17 18 4 4 4 20 20 21 5 5 5 23 23 24 6 6 6 26 26 27 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 10 10 10 10 10 10 3 4 4 5 7 11 7 11 11 6 8 12 8 12 12 9 13 14 13 14 14 10 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 103.403 104.3733 97.0997 106.7629 106.2045 102.4715 114.635 111.166 114.4076 106.259 107.3269 103.2473 117.7328 109.7746 111.3324 114.2421 107.4095 108.9863 109.2744 110.4761 106.0941 115.3749 106.9116 108.0061 109.0701 109.9907 107.1489 110.4809 108.8741 112.5787 108.858 108.2557 107.6953 109.8681 111.7865 111.8323 107.7149 107.4382 108.015 111.4649 111.0243 110.8769 107.9124 107.6705 107.7292 112.3546 110.9725 109.9724 108.4067 107.6856 107.261 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 2 2 2 4 4 4 2 2 2 3 3 3 1 1 1 7 7 7 11 11 11 1 1 1 5 5 5 11 11 11 1 1 1 8 8 8 12 12 12 1 1 1 6 6 6 12 12 12 3 3 3 13 13 13 14 14 14 4 4 4 15 15 15 16 16 1 1 1 1 1 1 1 1 1 1 1 1 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 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 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 5 7 11 5 7 11 6 8 12 6 8 12 9 13 14 9 13 14 9 13 14 17 18 19 17 18 19 17 18 19 10 15 16 10 15 16 10 15 16 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 94.6507 -28.093 -148.4241 -158.6805 78.5758 -41.7552 -35.8518 -162.6334 79.6607 -141.698 91.5204 -26.1855 66.8466 -171.7813 -57.2542 -175.846 -54.4739 60.0532 -44.1602 77.2119 -168.261 157.383 37.8891 -81.4547 39.7578 -79.7361 160.9201 -90.3557 150.1505 30.8067 -73.9181 47.5595 162.576 46.3351 167.8127 -77.1708 175.073 -63.4494 51.5672 179.6868 60.1579 -61.1017 59.9924 -59.5365 179.2039 -68.0078 172.4633 51.2037 -61.7926 58.5509 178.2701 177.8703 -61.7862 57.9331 61.5069 -178.1496 -58.4303 -62.3566 59.1957 177.7126 177.3375 -61.1102 57.4066 60.0962 -178.3516 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 144.14999999999998 AuxInfo=1/0/N:9,10,7,8,5,6,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)/CRV:9.1,10.3/rA:28S3O1CCCCCCCCHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s3;s4;s3;s4;s5;s6;s3;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.492503 0.000000 1.834677 2.675107 0.000000 1.806725 2.674844 2.683796 0.000000 2.781733 3.270053 1.534055 4.110827 0.000000 2.757907 3.246689 4.117082 1.533947 5.430256 0.000000 2.736748 3.009710 1.526753 2.979267 2.516497 4.396876 0.000000 2.713074 3.966826 2.968175 1.526727 4.383578 2.516457 3.487788 0.000000 3.198741 3.906460 2.559029 4.701451 1.523824 5.840640 3.895402 4.782828 0.000000 3.217628 3.917607 4.761210 2.558919 5.885040 1.523756 5.434647 3.022620 5.902388 0.000000 2.430842 3.594639 1.091933 2.841021 2.116544 4.308713 2.167873 2.525649 2.759872 4.815361 0.000000 2.416543 2.851045 2.849181 1.091712 4.314159 2.105876 2.546500 2.166792 5.205128 3.452808 3.138448 0.000000 3.750599 4.244986 2.158387 4.841140 1.097225 6.263053 2.745548 4.919348 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1.788655 0.000000 3.872082 5.048022 4.583985 2.174424 5.802830 2.897506 5.269445 1.107038 5.788070 3.387019 3.945621 2.584902 6.505727 6.430376 3.912327 2.865624 6.201536 5.689768 4.823262 0.000000 3.032960 4.374651 4.250909 2.196242 5.152135 2.922586 5.262165 1.103802 4.870530 2.825285 3.849187 3.114284 6.054751 5.630629 3.837094 3.468099 6.232476 5.507675 5.172847 1.785369 0.000000 3.043675 4.576412 3.315641 2.198565 4.300092 3.571443 4.369990 1.106101 4.108419 4.147462 2.539865 2.508729 4.975526 5.063113 4.328181 3.958555 5.177327 4.951220 4.216327 1.784068 1.788019 0.000000 2.892231 4.164573 2.883457 4.382274 2.202417 5.534383 4.325014 4.312763 1.104983 5.777895 3.070729 4.775675 3.108247 2.563285 5.688423 6.461058 4.771439 4.586296 5.064468 5.383093 4.191513 3.816871 0.000000 3.801191 5.180224 2.852735 4.805370 2.198219 6.220612 4.259901 4.551316 1.106782 6.760768 2.573273 4.869948 2.541967 3.115954 6.456998 6.956524 4.443688 4.906683 4.878175 5.463959 4.747414 3.693218 1.788362 0.000000 4.297138 5.305883 3.539038 5.834346 2.194699 7.060243 4.767752 5.842521 1.104592 7.464244 3.785619 5.986564 2.513746 2.534733 7.088376 7.946456 4.807090 5.126092 5.657603 6.865177 5.870583 5.171368 1.783842 1.785963 0.000000 3.994444 4.535130 5.688359 2.919668 6.742249 2.213888 6.264500 2.858346 6.763539 1.105273 5.580362 3.890853 7.705666 6.931991 3.114069 2.561003 7.356613 6.156744 6.031774 2.926268 2.393715 3.927151 5.996634 6.875200 7.736880 0.000000 3.001506 3.187767 4.968319 2.874955 5.810844 2.196677 5.523327 3.367739 5.941857 1.105445 5.195541 3.893216 6.846989 5.748968 2.533042 3.110906 6.599172 5.176223 5.560462 3.935989 2.883120 4.266555 5.119860 6.329601 6.815278 1.793108 0.000000 4.324349 4.165073 6.111580 3.539068 7.187237 2.183250 6.339990 4.151826 7.501074 1.104522 6.276542 4.346591 8.142632 7.144847 2.493445 2.523145 7.438578 5.949118 6.110621 4.298542 3.898137 5.214916 6.770379 7.812448 8.434150 1.784191 1.779487 0.000000 1.6573655 0.6500056 0.5955639 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= 141 141 141 141 141 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 5050 NPrTT= 24134 LenC2= 4835 LenP2D= 15876. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 5.00D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 142 142 142 142 142 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -787.746942807588 -787.606711086126 0.140231721462 -787.938870527148 -0.332159441022 -788.106037046773 -0.167166519625 -788.205375921891 -0.099338875118 -788.207615761648 -0.002239839757 -788.208048576711 -0.000432815063 -788.208086851452 -0.000038274741 -788.208090395957 -0.000003544505 -788.208244455034 -0.000154059077 -788.208244348307 0.000000106727 -788.208244746775 -0.000000398468 -788.208244967048 -0.000000220273 -788.208244978139 -0.000000011091 -788.208244978412 -0.000000000273 -788.208244978455 -0.000000000044 -788.208244978456 -0.000000000001 -788.208244978 17 7.862409767916e+02 -3.282019015524e+03 9.931952793985e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108802. IVT= 82542 IEndB= 82542 NGot= 402653184 MDV= 348068623 LenX= 348068623 LenY= 348047446 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.10327340e-01 8.31500286e-01 1.44807082e+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 25 26 27 28 16 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.009967683 -0.036471634 0.142826163 -0.014486946 -0.013874264 -0.162321136 -0.040046973 0.028792559 0.000825492 0.044075231 0.025971706 0.014592867 0.001706593 -0.007830918 -0.004528117 -0.002013959 -0.009236480 -0.004674094 -0.007230405 0.011990649 0.003071157 0.002072355 0.010579929 0.005837704 -0.003625651 -0.003685134 0.001918240 0.008036858 -0.004342130 0.000484048 0.007066171 -0.001978906 0.005819184 -0.007344985 0.004459791 -0.005567136 -0.002033508 0.007065908 0.001032992 -0.000114836 0.000942624 -0.007522341 -0.001405923 0.000090257 -0.007138197 0.001719568 0.007149702 0.000908249 -0.006675690 0.001262828 0.000546432 0.002198093 -0.006245596 -0.005545707 0.006538159 0.003913260 0.001188474 0.006766220 -0.000307079 0.000811261 -0.000837882 -0.005523598 0.003142666 -0.006001488 0.003324180 0.001584932 0.004987010 -0.004814024 -0.001549825 0.002199863 -0.000218971 0.007712512 -0.005856827 -0.003399669 0.000942201 -0.000360037 0.000389471 0.007192000 -0.005228975 -0.004792064 -0.000602878 0.005930280 -0.003212396 -0.000987142 0.162321136 0.025715983 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -788.258113963833 -788.258132072565 -0.000018108731 -788.258115820239 0.000016252326 -788.258133614392 -0.000017794153 -788.258134449709 -0.000000835317 -788.258134452984 -0.000000003275 -788.258134453492 -0.000000000508 -788.258134453505 -0.000000000013 -788.258134454 8 7.850078085334e+02 -3.218873531197e+03 9.626746091473e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108802. IVT= 82542 IEndB= 82542 NGot= 402653184 MDV= 348068623 LenX= 348068623 LenY= 348047446 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 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 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 V V V V V V V V V -88.157370 -18.715046 -9.935485 -9.934688 -9.905168 -9.903349 -9.894451 -9.889830 -9.885107 -9.879968 -7.754510 -5.775337 -5.772749 -5.767655 -0.858209 -0.741274 -0.731163 -0.666749 -0.658934 -0.617758 -0.584152 -0.569010 -0.513565 -0.494629 -0.435438 -0.420482 -0.400741 -0.390822 -0.389102 -0.380163 -0.371096 -0.357473 -0.343382 -0.334743 -0.327518 -0.318085 -0.310592 -0.302194 -0.302002 -0.296102 -0.289726 -0.284183 -0.277835 -0.188619 -0.170229 -0.020759 -0.010059 -0.005908 0.069708 0.080191 0.094097 0.109230 0.116617 0.122706 0.124873 0.137304 0.140477 0.147379 0.155925 0.161198 0.165516 0.166850 0.170426 0.185121 0.190318 0.194050 0.197161 0.201001 0.212538 0.214770 0.216153 0.221796 0.244903 0.256909 0.272121 0.287228 0.288502 0.295600 0.308023 0.322038 0.329203 0.337473 0.345123 0.361307 0.377689 0.386091 0.398148 0.413044 0.435363 0.440848 0.445277 0.474459 0.482114 0.506137 0.518219 0.552917 0.582640 0.613690 0.707133 0.733841 0.778991 0.810406 0.819544 0.838483 0.880967 0.912479 0.934664 0.952943 0.958574 0.989320 1.013499 1.036199 1.048212 1.058037 1.084983 1.089467 1.098209 1.110736 1.121074 1.125360 1.136583 1.138132 1.167826 1.212168 1.234914 1.263053 1.309619 1.325508 1.352790 1.515442 5.138695 5.186549 5.277070 7.441494 22.477160 22.480052 22.596836 22.603259 22.629978 22.649075 22.657584 22.663047 41.457698 191.682045 121.096532 29.121463 15.958699 15.958420 15.958251 15.956847 15.958107 15.957554 15.956392 15.957661 18.398272 17.461261 17.465874 17.473028 2.562730 1.561661 1.359415 1.452577 1.388893 2.088289 1.408650 1.486672 1.374646 1.541232 1.002649 0.966116 1.109690 1.061495 1.115703 1.102482 1.068053 1.095706 1.059252 1.239907 1.310519 1.574066 1.116029 1.341014 1.361434 1.244186 1.446868 1.396603 1.639110 2.116362 2.233533 2.098183 2.216400 2.590902 1.124412 1.084442 1.076998 1.062597 1.170052 1.052639 1.076170 1.179282 1.093449 1.119179 1.060335 1.076995 1.040219 0.901252 1.111774 1.090715 1.117803 1.159390 1.207822 1.133663 1.136265 1.224795 1.183927 1.128631 1.279034 1.331732 1.512140 1.434255 1.510241 1.406666 1.396475 1.653774 1.707016 1.709442 1.501449 1.820930 1.907547 1.798916 2.094446 1.448050 1.909463 2.613622 1.917669 2.231408 2.120996 2.124900 2.121973 2.591865 2.124539 2.681765 2.531222 2.641619 2.578845 2.618716 2.723705 2.761204 2.998520 3.133981 2.979642 3.064969 3.180565 2.942993 3.131201 2.810945 2.608899 2.600729 2.699418 2.760375 2.798412 2.649312 2.779391 2.615410 2.693010 2.686495 2.730946 2.630363 2.690052 2.753777 2.754303 2.938167 2.730872 4.481260 13.868471 13.868685 13.824873 29.735041 57.416769 57.415506 57.404952 57.404686 57.387383 57.387964 57.372374 57.373262 105.856519 495.303221 7.850078085334D+02 PT1460.300S 2017-08-29T07:39:55.000+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 25 26 27 28 S O C C C C C C C C H H H H H H H H H H H H H H H H H H 0.786087 -0.711157 -0.325235 -0.348070 -0.400003 -0.411602 -0.721043 -0.751106 -0.690597 -0.705503 0.260488 0.311814 0.211042 0.242538 0.252431 0.213805 0.224858 0.280902 0.219691 0.238922 0.236914 0.235093 0.234992 0.204538 0.223903 0.227592 0.235073 0.223636 0.00000 -9.90335 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 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|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 0.74118 1.22712 0.98068 1.00451 1.12112 0.81928 1.79502 1.80098 1.79415 0.21128 0.21073 0.21008 0.65548 0.72864 0.65665 0.50578 0.65680 0.30066 1.13285 0.85902 0.97184 1.03200 1.19509 1.25782 0.80056 0.52624 0.55384 0.30412 1.17452 0.81401 0.72645 0.66632 0.80178 0.82507 0.91304 0.11350 0.10037 0.16001 1.17450 0.81401 0.72302 0.69294 0.82428 0.86091 0.86260 0.11522 0.17794 0.05404 1.17430 0.81427 0.72392 0.61842 0.86478 0.89652 0.89640 0.11197 0.15395 0.12074 1.17428 0.81428 0.72183 0.63120 0.85792 0.88040 0.92520 0.07819 0.11277 0.18555 1.17420 0.81436 0.72153 0.69551 0.92391 0.89999 0.89787 0.21323 0.18186 0.16276 1.17423 0.81435 0.72326 0.69253 0.92151 0.93178 0.85996 0.22197 0.23694 0.11167 1.17425 0.81438 0.72413 0.68736 0.92442 0.90480 0.87539 0.23324 0.18900 0.15531 1.17424 0.81440 0.72432 0.68566 0.91010 0.87929 0.91647 0.21732 0.15591 0.20961 0.51345 0.24860 0.51471 0.22441 0.51096 0.27792 0.50954 0.25718 0.50192 0.22460 0.51093 0.28304 0.50718 0.27637 0.49355 0.21393 0.51122 0.27943 0.50637 0.26515 0.50896 0.24885 0.50971 0.27381 0.50984 0.26322 0.51046 0.28424 0.51051 0.26579 0.51260 0.27774 0.50929 0.25840 0.51076 0.26736 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 25 26 27 28 S O C C C C C C C C H H H H H H H H H H H H H H H H H H 0.579857 -0.633386 -0.295068 -0.299463 -0.375274 -0.381619 -0.685226 -0.688219 -0.682277 -0.687326 0.237952 0.260880 0.211123 0.233283 0.273481 0.206030 0.216451 0.292512 0.209346 0.228485 0.242192 0.216475 0.226943 0.205300 0.223702 0.209656 0.232306 0.221884 0.00000 -2.42538013e-01 8.32211222e-01 1.46731185e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6165 2.1153 3.7295 4.3317 -64.9750 -72.0401 -78.1094 0.6810 1.7597 -2.5693 6.7331 -0.3319 -6.4012 0.6810 1.7597 -2.5693 -6.9648 8.9361 3.2813 -1.1716 3.3043 -5.7996 -1.1470 9.5680 -1.7399 0.3392 -1919.5375 -437.5134 -627.9324 37.0308 -9.3488 35.1812 26.7328 1.2947 23.1177 -394.4549 -423.1087 -178.7524 12.0104 1.7542 8.7965 0 -788.2581345 7.755E-9 5.239E-5 5.0059322,-0.246796,-4.7591362,0.5062961,1.308326,-1.9102108 C01 [X(C8H18O1S1)] -0.242538 0.8322112 1.4673119 @ -0.000202002 -0.000105110 -0.000082274 -0.000007545 -0.000046980 0.000002398 0.000133117 -0.000002899 -0.000091669 0.000242767 0.000091184 0.000103483 0.000006227 0.000017082 -0.000022016 -0.000042019 0.000004826 0.000108398 0.000006241 -0.000027452 0.000060344 -0.000030650 -0.000028021 -0.000085511 -0.000006937 0.000030827 0.000044159 -0.000023819 0.000021671 -0.000029378 -0.000012341 0.000062373 0.000018251 -0.000048301 0.000058956 -0.000032959 0.000003754 -0.000009802 -0.000019754 -0.000011303 -0.000010883 -0.000024108 -0.000007971 -0.000005712 -0.000080112 -0.000015908 0.000005077 -0.000009459 -0.000027957 0.000013516 0.000002376 -0.000005376 0.000009573 0.000008759 0.000030711 0.000027688 0.000009945 0.000020745 0.000012455 0.000025649 0.000000877 -0.000008456 0.000030851 -0.000027466 0.000002825 0.000028983 0.000007469 -0.000019600 -0.000015341 -0.000010889 0.000002670 0.000020613 -0.000010537 -0.000031286 0.000021451 0.000011250 -0.000016814 0.000021826 -0.000005346 -0.000031532 0.000006438 0.000033210 -0.000016174 -0.000021344 144.14999999999998 AuxInfo=1/0/N:9,10,7,8,5,6,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)/CRV:9.1,10.3/rA:28S3O1CCCCCCCCHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s3;s4;s3;s4;s5;s6;s3;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2108 CBGUSER 000114469 EM64L-G09RevD.01 29-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C8H18OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 144.14999999999998 0 1 AuxInfo=1/0/N:9,10,7,8,5,6,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)/CRV:9.1,10.3/rA:28S3O1CCCCCCCCHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s3;s4;s3;s4;s5;s6;s3;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32636.inp" -scrdir="/scratch/" chk=000114469-Freq.chk nprocshared=8 mem=21GB #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 000114469 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 32 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 1 1 1 1 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 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| 0.000195 0.000070 0.125711 0.032710 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.575031e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 682.9329691327 144 324 144 45 45 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 28 28 28 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 0 0 0 0 144.14999999999998 AuxInfo=1/0/N:9,10,7,8,5,6,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)/CRV:9.1,10.3/rA:28S3O1CCCCCCCCHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s3;s4;s3;s4;s5;s6;s3;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.680218 0.000000 2.015194 2.907555 0.000000 2.002138 2.915793 3.011131 0.000000 2.866387 3.653095 1.538456 4.346781 0.000000 2.843329 3.008131 4.240421 1.534720 5.534462 0.000000 2.847470 2.933531 1.526488 3.488714 2.579698 4.395384 0.000000 2.861065 4.195909 3.691437 1.532729 4.816838 2.625627 4.555729 0.000000 3.338988 4.519518 2.588080 4.756349 1.543253 6.031054 3.960720 4.768832 0.000000 3.428307 3.627219 5.216447 2.601455 6.282260 1.543392 5.624206 3.104385 6.505684 0.000000 2.499186 3.719060 1.105691 2.858282 2.194950 4.302763 2.224325 3.154333 2.751961 5.303901 0.000000 2.498811 3.212492 2.750935 1.105168 4.254244 2.173576 2.881496 2.191592 4.905036 3.538510 2.512684 0.000000 3.859883 4.516060 2.149311 5.137860 1.109591 6.369033 2.760928 5.601066 2.177915 7.248743 2.617688 4.846427 0.000000 2.964023 3.291734 2.169014 4.733203 1.108295 5.689815 2.828368 5.403736 2.192393 6.338858 3.091839 4.733432 1.772379 0.000000 2.813235 2.353749 4.144084 2.139385 5.392729 1.109484 4.004921 3.520114 6.116734 2.175308 4.461745 2.490074 6.191536 5.371625 0.000000 3.823774 3.967929 4.940919 2.153689 6.346855 1.109281 4.930356 3.005077 6.884020 2.187043 4.858183 2.428971 7.087592 6.588051 1.785282 0.000000 3.826785 3.876351 2.175402 4.547905 2.706820 5.492951 1.105244 5.506701 4.174891 6.727896 2.777797 3.875059 2.437106 2.958690 5.079352 5.983394 0.000000 2.762769 2.220604 2.159131 3.662250 2.987234 4.232781 1.111041 4.935167 4.390579 5.362241 3.073098 3.249773 3.341045 2.819811 3.600289 4.865307 1.802718 0.000000 3.242220 3.353270 2.200809 3.206423 3.522321 4.039020 1.104140 4.312572 4.760193 5.441408 2.466789 2.331587 3.676842 3.890100 3.721330 4.342494 1.790323 1.788655 0.000000 3.872082 5.048021 4.583985 2.174423 5.802830 2.897505 5.269445 1.107038 5.788071 3.387018 3.945621 2.584901 6.505727 6.430376 3.912326 2.865623 6.201536 5.689768 4.823262 0.000000 3.032961 4.374651 4.250909 2.196242 5.152136 2.922586 5.262165 1.103802 4.870531 2.825285 3.849186 3.114283 6.054752 5.630629 3.837094 3.468100 6.232475 5.507675 5.172847 1.785369 0.000000 3.043676 4.576411 3.315641 2.198565 4.300092 3.571443 4.369989 1.106101 4.108419 4.147462 2.539864 2.508728 4.975526 5.063113 4.328181 3.958555 5.177326 4.951220 4.216326 1.784069 1.788019 0.000000 2.892231 4.164573 2.883457 4.382274 2.202417 5.534383 4.325014 4.312763 1.104984 5.777895 3.070728 4.775675 3.108248 2.563286 5.688423 6.461058 4.771439 4.586297 5.064468 5.383093 4.191513 3.816870 0.000000 3.801192 5.180224 2.852736 4.805371 2.198219 6.220612 4.259902 4.551316 1.106782 6.760769 2.573273 4.869949 2.541967 3.115955 6.456999 6.956524 4.443688 4.906683 4.878175 5.463959 4.747414 3.693218 1.788362 0.000000 4.297137 5.305882 3.539038 5.834347 2.194699 7.060243 4.767752 5.842521 1.104592 7.464244 3.785619 5.986565 2.513747 2.534733 7.088376 7.946456 4.807090 5.126092 5.657604 6.865177 5.870583 5.171367 1.783842 1.785963 0.000000 3.994445 4.535130 5.688359 2.919668 6.742249 2.213888 6.264500 2.858346 6.763540 1.105273 5.580362 3.890853 7.705667 6.931991 3.114069 2.561004 7.356613 6.156744 6.031775 2.926268 2.393715 3.927151 5.996634 6.875201 7.736880 0.000000 3.001506 3.187767 4.968319 2.874955 5.810844 2.196677 5.523328 3.367739 5.941857 1.105445 5.195541 3.893217 6.846989 5.748968 2.533043 3.110906 6.599172 5.176223 5.560462 3.935988 2.883120 4.266555 5.119860 6.329601 6.815278 1.793108 0.000000 4.324349 4.165073 6.111580 3.539068 7.187237 2.183250 6.339990 4.151826 7.501074 1.104522 6.276541 4.346591 8.142632 7.144847 2.493445 2.523145 7.438578 5.949118 6.110621 4.298541 3.898137 5.214915 6.770379 7.812448 8.434149 1.784190 1.779486 0.000000 C8H18OS 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 0 0 0 0 144.14999999999998 AuxInfo=1/0/N:9,10,7,8,5,6,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)/CRV:9.1,10.3/rA:28S3O1CCCCCCCCHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s3;s4;s3;s4;s5;s6;s3;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.6573655 0.6500056 0.5955639 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= 5050 NPrTT= 24134 LenC2= 4835 LenP2D= 15876. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 5.00D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 142 142 142 142 142 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -787.771728642840 -787.003024946099 0.768703696741 -787.713138183926 -0.710113237827 -787.849541242215 -0.136403058290 -788.230546001927 -0.381004759711 -788.255979026075 -0.025433024148 -788.257087356289 -0.001108330214 -788.258029080655 -0.000941724367 -788.258068551227 -0.000039470571 -788.258075732515 -0.000007181288 -788.258076876504 -0.000001143989 -788.258092274659 -0.000015398155 -788.258092475644 -0.000000200986 -788.258092383410 0.000000092235 -788.258092487113 -0.000000103703 -788.258092490900 -0.000000003787 -788.258092491460 -0.000000000560 -788.258092491485 -0.000000000025 -788.258092491472 0.000000000013 -788.258092491 19 7.850080102747e+02 -3.218873620714e+03 9.626745488154e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=56109334. IVT= 83074 IEndB= 83074 NGot= 2818572288 MDV= 2763987195 LenX= 2763987195 LenY= 2763966018 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= 10440 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 2818571860 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=56034411. 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 5.12D-15 1.15D-09 XBig12= 1.69D+02 5.32D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 5.12D-15 1.15D-09 XBig12= 1.06D+02 3.03D+00. 84 vectors produced by pass 2 Test12= 5.12D-15 1.15D-09 XBig12= 1.83D-01 6.77D-02. 84 vectors produced by pass 3 Test12= 5.12D-15 1.15D-09 XBig12= 2.40D-05 5.07D-04. 35 vectors produced by pass 4 Test12= 5.12D-15 1.15D-09 XBig12= 8.97D-10 3.16D-06. 3 vectors produced by pass 5 Test12= 5.12D-15 1.15D-09 XBig12= 2.69D-14 3.46D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 374 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 114.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 139.835 -2.681 106.171 1.023 4.631 98.284 215.154 -0.967 202.003 6.695 38.757 197.303 (Enter /mnt/data/applications/G09/g09/l716.exe) PT742S 2017-08-29T07:41:30.000+02:00 -88.15737 -18.71506 -9.93549 -9.93467 -9.90518 -9.90335 -9.89444 -9.88984 -9.88511 -9.87995 -7.75451 -5.77534 -5.77275 -5.76766 -0.85821 -0.74127 -0.73116 -0.66675 -0.65893 -0.61776 -0.58415 -0.56901 -0.51357 -0.49463 -0.43544 -0.42047 -0.40074 -0.39082 -0.38910 -0.38016 -0.37110 -0.35747 -0.34338 -0.33475 -0.32752 -0.31809 -0.31060 -0.30220 -0.30200 -0.29611 -0.28972 -0.28418 -0.27784 -0.18862 -0.17024 -0.02076 -0.01005 -0.00591 0.06971 0.08018 0.09409 0.10923 0.11662 0.12271 0.12487 0.13730 0.14047 0.14738 0.15593 0.16119 0.16551 0.16686 0.17043 0.18513 0.19032 0.19406 0.19716 0.20100 0.21253 0.21477 0.21616 0.22179 0.24489 0.25691 0.27211 0.28723 0.28850 0.29561 0.30803 0.32204 0.32923 0.33747 0.34512 0.36132 0.37769 0.38609 0.39817 0.41304 0.43538 0.44085 0.44528 0.47446 0.48211 0.50613 0.51821 0.55293 0.58266 0.61371 0.70720 0.73384 0.77901 0.81042 0.81954 0.83849 0.88097 0.91248 0.93465 0.95296 0.95858 0.98931 1.01350 1.03619 1.04821 1.05804 1.08499 1.08947 1.09820 1.11074 1.12107 1.12536 1.13659 1.13813 1.16783 1.21217 1.23491 1.26304 1.30963 1.32551 1.35279 1.51546 5.13871 5.18656 5.27707 7.44150 22.47716 22.48006 22.59684 22.60327 22.62998 22.64908 22.65758 22.66306 41.45769 191.68204 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 25 26 27 28 S O C C C C C C C C H H H H H H H H H H H H H H H H H H 0.579974 -0.633417 -0.295171 -0.299352 -0.375342 -0.381789 -0.685156 -0.688273 -0.682257 -0.687152 0.237989 0.260898 0.211155 0.233303 0.273510 0.206010 0.216446 0.292502 0.209336 0.228476 0.242158 0.216484 0.226933 0.205313 0.223708 0.209600 0.232260 0.221858 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 S O C C C C C C C C 0.579974 -0.633417 -0.057182 -0.038455 0.069115 0.097730 0.033127 -0.001155 -0.026303 -0.023435 0.00000 2.62521715e-01 1.21005613e+00 1.17120414e+00 1.39835182e+02 -2.68092494e+00 1.06171016e+02 1.02334065e+00 4.63121236e+00 9.82836223e+01 -25.2514 -0.0021 -0.0006 0.0010 3.0033 10.2401 20.1964 43.8854 80.8088 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 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|A|A|A|A|A|A|A|A|A|A|A|A 15.2902 43.6089 80.8025 97.4262 127.1961 142.1470 170.5878 176.6134 202.8396 227.3582 231.2912 247.9150 265.1196 275.7453 334.1158 367.2443 385.1108 457.6617 463.3035 492.3358 564.7845 769.2949 781.0032 794.7712 812.8660 840.2360 953.9929 970.7586 993.8697 999.1040 999.7138 1029.7104 1044.0624 1056.9355 1108.3754 1133.9787 1151.6379 1159.7632 1185.7421 1202.9942 1260.1593 1277.4111 1284.6477 1306.5377 1348.8527 1361.9022 1389.4685 1392.0745 1393.9116 1395.7758 1449.8672 1455.7662 1466.0189 1468.7067 1470.3170 1477.1406 1480.7742 1483.1082 1484.2649 1488.3716 2944.6820 2965.0449 2969.8901 2975.6075 2978.5289 2982.8326 3016.5231 3017.9136 3032.4573 3032.9615 3050.8997 3061.1145 3072.9724 3077.2677 3080.7625 3082.5336 3083.6688 3087.4547 3.3359 3.5672 2.3897 1.7873 2.5014 1.1983 2.2244 1.3645 1.3457 1.7319 1.7863 4.5620 1.8986 2.4784 2.4912 3.3322 3.2052 3.9710 3.9138 3.2106 2.6941 1.2410 1.2203 11.4038 2.5756 1.9625 1.5898 1.1880 1.4611 1.2867 1.4168 2.7182 1.4256 1.4070 2.5127 1.8450 2.1839 1.9739 1.3973 1.3783 1.2656 1.1867 1.1991 1.7225 1.5710 1.3233 1.2342 1.2024 1.2084 1.1882 1.0688 1.0618 1.0532 1.0481 1.0481 1.0445 1.0443 1.0508 1.0500 1.0497 1.0434 1.0602 1.0608 1.0367 1.0371 1.0360 1.0996 1.0946 1.0874 1.0883 1.0909 1.0983 1.0992 1.1003 1.0991 1.0997 1.0993 1.0984 0.0005 0.0040 0.0092 0.0100 0.0238 0.0143 0.0381 0.0251 0.0326 0.0527 0.0563 0.1652 0.0786 0.1110 0.1638 0.2648 0.2801 0.4900 0.4950 0.4585 0.5063 0.4327 0.4386 4.2441 1.0027 0.8163 0.8525 0.6596 0.8503 0.7567 0.8343 1.6981 0.9156 0.9261 1.8187 1.3978 1.7065 1.5643 1.1575 1.1752 1.1841 1.1409 1.1659 1.7324 1.6841 1.4461 1.4039 1.3729 1.3834 1.3639 1.3237 1.3258 1.3337 1.3320 1.3350 1.3428 1.3492 1.3618 1.3629 1.3700 5.3308 5.4917 5.5129 5.4080 5.4210 5.4306 5.8953 5.8739 5.8914 5.8983 5.9826 6.0639 6.1159 6.1388 6.1462 6.1567 6.1589 6.1691 1.1623 1.2338 0.2165 0.3334 0.5382 2.7364 1.7246 2.5223 1.0474 3.7997 3.1725 11.6220 0.2686 1.5823 0.1341 1.9635 1.1303 0.4442 3.9961 0.8067 8.4124 12.4052 13.4142 30.7053 3.6691 1.9065 3.5369 11.3787 10.9814 21.6387 1.4939 0.1996 0.4913 0.8819 0.0739 23.0471 0.5733 9.3996 16.8542 4.5774 1.6276 22.1810 0.8365 1.4285 1.0434 1.8918 11.2566 3.1962 11.5738 72.4533 17.7072 1.5413 16.9970 15.9725 21.3459 13.5635 16.6548 13.5867 3.9166 4.1342 24.9932 26.3431 39.5041 21.0737 27.5693 29.0131 1.4315 3.8631 14.9226 11.5152 10.4661 27.9936 44.4298 39.8394 51.0398 3.0648 70.2799 23.3075 16 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.02 -0.08 0.02 0.03 -0.11 0.09 0.01 0.04 0.01 -0.02 -0.09 0.00 -0.02 0.06 -0.03 -0.07 0.05 -0.11 0.08 0.06 0.06 0.08 -0.10 0.15 -0.10 0.04 -0.10 0.05 0.21 -0.11 -0.02 0.06 -0.02 -0.09 -0.22 -0.04 0.00 0.14 -0.03 0.01 0.02 0.01 -0.15 0.04 -0.16 -0.12 0.06 -0.15 0.10 0.09 0.01 0.05 0.02 0.10 0.13 0.07 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