Gaussian 09 GINC-KIMIK2121 CBGUSER 000154917 EM64L-G09RevD.01 1-Sep-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 150.11309999999997 0 1 AuxInfo=1/0/N:9,5,12,10,11,7,8,3,4,6,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,12.1/rA:25O1NCC3CC3C3C3CC3C3C3HHHHHHHHHHHHH/rB:;s2;s3;;s1s2s5;s4;s4;s5;s7;s8;s10s11;s3;s3;s2;s5;s5;s7;s8;s9;s9;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20246.inp" -scrdir="/scratch/" chk=000154917.chk nprocshared=8 mem=21GB #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 000154917 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 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 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 0 2 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 2 2 3 3 3 4 4 5 5 5 5 7 7 8 8 9 9 9 10 10 11 11 12 6 3 6 15 4 13 14 7 8 6 9 16 17 10 18 11 19 20 21 22 12 23 12 24 25 1.2281 1.4451 1.3873 1.016 1.5055 1.0959 1.0966 1.388 1.388 1.5176 1.5178 1.0959 1.0959 1.3948 1.0865 1.3949 1.086 1.0951 1.0944 1.095 1.3949 1.0862 1.3948 1.086 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 6 2 2 2 4 4 13 3 3 7 6 6 6 9 9 16 1 1 2 4 4 10 4 4 11 5 5 5 20 20 21 7 7 12 8 8 12 10 10 11 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 6 15 15 4 13 14 13 14 14 7 8 8 9 16 17 16 17 17 2 5 5 10 18 18 11 19 19 20 21 22 21 22 22 12 23 23 12 24 24 11 25 25 123.1184 117.6924 119.1777 111.8765 107.5247 109.4516 110.5758 110.3708 106.8758 119.5063 119.5016 120.9921 112.605 108.4237 108.5257 109.6064 109.5363 108.0304 125.2947 123.1705 111.5347 119.4984 121.079 119.4225 119.5055 121.2053 119.2889 111.0421 110.3945 111.0386 108.2038 107.8279 108.2214 120.0078 120.0006 119.9916 119.9987 120.0081 119.9931 119.9975 120.0003 120.0022 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 15 15 15 3 3 15 15 2 2 13 13 14 14 3 3 8 8 3 3 7 7 9 9 16 16 17 17 6 6 6 16 16 16 17 17 17 4 4 18 18 4 4 19 19 7 7 23 23 8 8 24 24 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 3 3 3 3 3 3 6 6 6 6 4 4 4 4 4 4 7 7 7 7 8 8 8 8 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 4 13 14 4 13 14 1 5 1 5 7 8 7 8 7 8 10 18 10 18 11 19 11 19 1 2 1 2 1 2 20 21 22 20 21 22 20 21 22 12 23 12 23 12 24 12 24 11 25 11 25 10 25 10 25 -89.9961 148.4071 32.6615 88.7618 -32.8351 -148.5807 -0.0054 179.8639 -178.7457 1.1236 -90.0147 90.0046 29.8082 -150.1724 147.8525 -32.1281 -179.9874 0.1271 -0.007 -179.8925 -179.9986 0.1979 0.0211 -179.7824 -1.5624 178.565 119.8915 -59.9811 -122.9987 57.1287 60.1198 -179.8714 -59.8429 -60.659 59.3498 179.3784 -179.0208 -59.012 61.0166 -0.0126 -179.9693 179.8748 -0.0818 -0.0155 -179.9598 179.7918 -0.1525 0.018 -179.992 179.9747 -0.0353 -0.0039 -179.9939 179.9404 -0.0496 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 132 150 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 25 25 25 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= 4851 NPrTT= 24601 LenC2= 4539 LenP2D= 15608. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 9.71D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00062 0.00096 0.00456 0.00495 0.00986 0.01627 0.02048 0.02155 0.02159 0.02167 0.02177 0.02199 0.02213 0.02237 0.02286 0.03820 0.04340 0.05356 0.05546 0.05638 0.05818 0.06668 0.09362 0.10066 0.12905 0.13905 0.15341 0.15499 0.15984 0.15998 0.16002 0.16014 0.16038 0.16115 0.16350 0.21009 0.21966 0.22008 0.22028 0.22768 0.23578 0.24372 0.25442 0.26831 0.30999 0.31708 0.32027 0.34012 0.34123 0.34209 0.34267 0.34317 0.34503 0.34698 0.35209 0.35260 0.35276 0.35320 0.35462 0.38223 0.42382 0.42771 0.45138 0.45934 0.46393 0.46918 0.47345 0.48892 0.80053 RFO step: Lambda=-1.59846451D-08. 1 2 3 0.00234666 0.00000353 0.00000000 0.00000202 0.00000047 0.00000047 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 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 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 2.39957 2.78534 2.62367 1.93027 2.88175 2.09296 2.09137 2.67654 2.68203 2.89876 2.91908 2.09410 2.09233 2.67319 2.07395 2.66723 2.07213 2.08412 2.08707 2.08757 2.67030 2.07091 2.67558 2.07101 2.07070 2.13846 2.06393 2.08030 1.97265 1.91891 1.83378 1.91759 1.94060 1.87658 2.10571 2.10244 2.07491 1.94850 1.87094 1.93801 1.90372 1.93320 1.86622 2.13246 2.13659 2.01401 2.10650 2.08634 2.09034 2.10413 2.08249 2.09655 1.91438 1.93408 1.94140 1.90000 1.88245 1.89029 2.09530 2.09271 2.09518 2.09789 2.09219 2.09309 2.08765 2.09783 2.09771 -2.13337 2.00015 -0.01442 0.97410 -1.17557 3.09305 -0.01664 3.10783 -3.12380 0.00067 -2.21022 0.94849 -0.05982 3.09890 2.01550 -1.10897 -3.12269 0.01668 0.00205 3.14142 3.12415 -0.01070 -0.00062 -3.13547 -0.76600 2.39276 1.31784 -1.80658 -2.93270 0.22606 0.91641 3.01467 -1.16464 -1.14793 0.95032 3.05420 3.08582 -1.09911 1.00477 -0.00245 3.14095 3.14137 0.00158 -0.00041 -3.13625 3.13438 -0.00146 0.00138 -3.14119 3.14117 -0.00140 0.00003 -3.14058 3.13587 -0.00474 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00007 0.00002 0.00000 -0.00005 -0.00003 0.00000 0.00001 0.00000 0.00001 -0.00003 0.00004 -0.00003 -0.00003 0.00001 -0.00005 0.00002 -0.00003 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00012 0.00023 -0.00014 0.00018 -0.00008 -0.00006 -0.00003 -0.00027 0.00026 0.00004 -0.00002 -0.00002 -0.00005 -0.00002 0.00010 -0.00007 0.00011 -0.00007 -0.00006 0.00003 0.00003 0.00002 -0.00003 0.00001 -0.00001 0.00000 0.00001 -0.00017 0.00004 0.00000 0.00013 -0.00004 0.00004 -0.00001 -0.00001 0.00002 0.00002 -0.00004 0.00002 -0.00001 0.00002 -0.00001 0.00285 0.00282 0.00259 0.00183 0.00180 0.00157 -0.00028 -0.00061 0.00075 0.00042 0.00084 0.00082 0.00084 0.00082 0.00098 0.00096 0.00004 -0.00001 0.00007 0.00001 -0.00008 -0.00005 -0.00011 -0.00008 -0.00059 -0.00026 -0.00073 -0.00039 -0.00077 -0.00043 -0.00031 -0.00023 -0.00015 -0.00020 -0.00012 -0.00005 -0.00014 -0.00006 0.00002 0.00002 0.00001 0.00007 0.00007 0.00006 0.00013 0.00003 0.00010 -0.00007 -0.00012 -0.00006 -0.00012 0.00003 0.00009 -0.00005 0.00001 -0.00002 -0.00004 0.00004 0.00000 0.00010 -0.00002 -0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00002 0.00000 0.00000 0.00003 -0.00001 0.00003 0.00000 0.00001 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00008 -0.00005 0.00005 0.00002 -0.00003 -0.00008 -0.00002 0.00003 -0.00001 -0.00002 -0.00005 0.00002 -0.00002 0.00000 0.00007 0.00001 -0.00007 0.00007 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00004 -0.00002 -0.00005 0.00006 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00116 0.00111 0.00120 0.00127 0.00122 0.00131 0.00005 0.00018 -0.00006 0.00007 -0.00084 -0.00065 -0.00083 -0.00064 -0.00093 -0.00074 0.00011 0.00010 -0.00007 -0.00009 -0.00008 -0.00008 0.00010 0.00011 -0.00018 -0.00032 -0.00025 -0.00038 -0.00018 -0.00031 -0.00042 -0.00046 -0.00047 -0.00033 -0.00037 -0.00038 -0.00041 -0.00045 -0.00046 0.00002 -0.00002 0.00003 0.00000 -0.00008 -0.00011 -0.00008 -0.00012 0.00001 0.00005 0.00004 0.00008 0.00002 -0.00002 0.00005 0.00001 0.00002 -0.00010 0.00006 0.00000 0.00006 -0.00004 0.00000 0.00001 0.00000 -0.00001 -0.00003 0.00004 -0.00001 -0.00002 0.00002 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00012 0.00023 -0.00014 0.00026 -0.00013 -0.00001 0.00000 -0.00030 0.00019 0.00001 0.00001 -0.00003 -0.00007 -0.00007 0.00011 -0.00009 0.00011 0.00000 -0.00006 -0.00004 0.00009 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00018 0.00008 -0.00003 0.00009 0.00002 0.00002 0.00000 -0.00002 0.00002 0.00002 -0.00003 0.00001 -0.00002 0.00002 0.00000 0.00401 0.00393 0.00378 0.00310 0.00302 0.00287 -0.00022 -0.00042 0.00069 0.00049 0.00000 0.00017 0.00002 0.00018 0.00006 0.00022 0.00015 0.00009 -0.00001 -0.00008 -0.00016 -0.00013 0.00000 0.00003 -0.00078 -0.00058 -0.00097 -0.00077 -0.00095 -0.00075 -0.00072 -0.00068 -0.00062 -0.00054 -0.00050 -0.00043 -0.00055 -0.00051 -0.00044 0.00003 0.00000 0.00010 0.00007 -0.00002 0.00002 -0.00005 -0.00001 -0.00005 -0.00007 -0.00002 -0.00004 0.00004 0.00006 0.00000 0.00002 2.39959 2.78524 2.62373 1.93026 2.88181 2.09292 2.09137 2.67655 2.68203 2.89875 2.91905 2.09414 2.09232 2.67317 2.07397 2.66722 2.07214 2.08412 2.08705 2.08759 2.67030 2.07091 2.67557 2.07102 2.07070 2.13834 2.06415 2.08017 1.97291 1.91877 1.83377 1.91758 1.94029 1.87676 2.10572 2.10245 2.07488 1.94843 1.87087 1.93813 1.90363 1.93330 1.86623 2.13240 2.13655 2.01410 2.10652 2.08632 2.09034 2.10413 2.08248 2.09655 1.91420 1.93415 1.94137 1.90008 1.88247 1.89031 2.09530 2.09269 2.09520 2.09791 2.09216 2.09311 2.08763 2.09785 2.09770 -2.12935 2.00407 -0.01064 0.97720 -1.17256 3.09592 -0.01687 3.10740 -3.12311 0.00116 -2.21022 0.94866 -0.05980 3.09908 2.01556 -1.10875 -3.12253 0.01677 0.00204 3.14134 3.12398 -0.01083 -0.00062 -3.13544 -0.76678 2.39219 1.31687 -1.80735 -2.93365 0.22531 0.91569 3.01398 -1.16526 -1.14847 0.94983 3.05377 3.08528 -1.09962 1.00433 -0.00242 3.14095 3.14148 0.00165 -0.00043 -3.13623 3.13433 -0.00147 0.00133 -3.14126 3.14115 -0.00144 0.00008 -3.14052 3.13587 -0.00472 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000005 0.009244 0.002347 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.093684e-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 1 2 2 2 3 3 3 4 4 5 5 5 5 7 7 8 8 9 9 9 10 10 11 11 12 6 3 6 15 4 13 14 7 8 6 9 16 17 10 18 11 19 20 21 22 12 23 12 24 25 1.2698 1.4739 1.3884 1.0215 1.525 1.1075 1.1067 1.4164 1.4193 1.534 1.5447 1.1082 1.1072 1.4146 1.0975 1.4114 1.0965 1.1029 1.1044 1.1047 1.4131 1.0959 1.4159 1.0959 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 6 2 2 2 4 4 13 3 3 7 6 6 6 9 9 16 1 1 2 4 4 10 4 4 11 5 5 5 20 20 21 7 7 12 8 8 12 10 10 11 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 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0.0|-DE/DX = 0.0|-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 6 6 6 15 15 15 3 3 15 15 2 2 13 13 14 14 3 3 8 8 3 3 7 7 9 9 16 16 17 17 6 6 6 16 16 16 17 17 17 4 4 18 18 4 4 19 19 7 7 23 23 8 8 24 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 3 3 3 3 3 3 6 6 6 6 4 4 4 4 4 4 7 7 7 7 8 8 8 8 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 4 13 14 4 13 14 1 5 1 5 7 8 7 8 7 8 10 18 10 18 11 19 11 19 1 2 1 2 1 2 20 21 22 20 21 22 20 21 22 12 23 12 23 12 24 12 24 11 25 11 25 10 25 10 -122.2328 114.6 -0.8261 55.8117 -67.3555 177.2184 -0.9535 178.0653 -178.9804 0.0383 -126.6365 54.3446 -3.4274 177.5537 115.4796 -63.5393 -178.9168 0.9559 0.1174 179.9901 179.0005 -0.6132 -0.0355 -179.6492 -43.8885 137.0953 75.5068 -103.5094 -168.0316 12.9522 52.5066 172.7276 -66.7288 -65.7716 54.4494 174.993 176.8047 -62.9743 57.5693 -0.1403 179.963 179.9873 0.0906 -0.0236 -179.694 179.587 -0.0835 0.0793 -179.9768 179.9759 -0.0802 0.0019 -179.942 179.6721 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 150.11309999999997 AuxInfo=1/0/N:9,5,12,10,11,7,8,3,4,6,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,12.1/rA:25O1NCC3CC3C3C3CC3C3C3HHHHHHHHHHHHH/rB:;s2;s3;;s1s2s5;s4;s4;s5;s7;s8;s10s11;s3;s3;s2;s5;s5;s7;s8;s9;s9;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.324101 0.000000 2.893921 1.445141 0.000000 3.550513 2.444682 1.505543 0.000000 2.418758 2.402736 3.788028 4.554780 0.000000 1.228054 1.387304 2.490748 3.307878 1.517552 0.000000 4.801051 3.270844 2.500314 1.387985 5.355313 4.342536 0.000000 3.452083 3.270722 2.500286 1.388023 4.953333 3.638956 2.416020 0.000000 2.798083 3.749297 5.009822 5.705234 1.517835 2.525375 6.632836 5.812548 0.000000 5.737800 4.500371 3.782013 2.403875 6.368627 5.403716 1.394827 2.789622 7.539990 0.000000 4.667912 4.500279 3.782092 2.404026 6.034443 4.856369 2.789807 1.394864 6.829452 2.415922 0.000000 5.682629 5.003042 4.281409 2.775866 6.665314 5.618136 2.416036 2.415938 7.627204 1.394862 1.394839 0.000000 3.851388 2.059917 1.095918 2.151147 4.417603 3.305683 2.643507 3.359953 5.746596 4.014312 4.518490 4.778036 0.000000 2.616348 2.084774 1.096552 2.149053 4.093619 2.644316 3.350814 2.649842 5.089762 4.510455 4.017359 4.775006 1.761018 0.000000 3.207645 1.016033 2.117894 2.974719 2.495522 2.081178 3.407942 3.994896 3.995669 4.648661 5.094577 5.364711 2.317755 2.945471 0.000000 3.103791 2.652489 4.035510 4.519374 1.095948 2.134320 5.092831 4.958429 2.149721 5.977125 5.862899 6.320082 4.643638 4.569073 2.489021 0.000000 3.120822 2.632483 4.021141 5.025859 1.095886 2.135589 5.736634 5.637168 2.148783 6.876334 6.793499 7.341987 4.407135 4.342670 2.465758 1.773573 0.000000 5.276282 3.354028 2.717016 2.159576 5.473228 4.615637 1.086450 3.404475 6.875344 2.148206 3.876216 3.396648 2.454535 3.687939 3.208205 5.188230 5.661426 0.000000 2.830454 3.357926 2.718989 2.160566 4.755838 3.365052 3.404894 1.086017 5.396636 3.875575 2.146450 3.395254 3.701925 2.470812 4.251607 4.956192 5.485442 4.309560 0.000000 2.761822 4.081187 5.208280 5.650024 2.167181 2.793275 6.610140 5.515585 1.095094 7.354670 6.388868 7.256192 6.083018 5.259003 4.456170 2.503848 3.067439 7.007869 5.049410 0.000000 3.880742 4.553723 5.903329 6.594677 2.158521 3.471598 7.405714 6.774687 1.094380 8.294807 7.736521 8.444368 6.558390 6.073594 4.601234 2.485443 2.482192 7.563164 6.427717 1.773608 0.000000 2.775942 4.065592 5.193581 6.058362 2.167043 2.791023 7.114083 6.127575 1.094969 8.098030 7.246678 8.156583 5.901666 5.059519 4.441816 3.068019 2.504943 7.361949 5.564023 1.769863 1.773704 0.000000 6.731270 5.308798 4.652881 3.389480 7.141857 6.294627 2.154159 3.875806 8.368944 1.086184 3.400187 2.154095 4.712178 5.453663 5.293332 6.653610 7.584820 2.471649 4.961754 8.216669 9.051474 8.983301 0.000000 5.050907 5.308853 4.652827 3.389495 6.606179 5.444073 3.875819 2.154130 7.203425 3.400039 1.086012 2.153949 5.463808 4.718067 5.979137 6.471046 7.451352 4.962224 2.469309 6.626883 8.125450 7.581062 4.296977 0.000000 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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|V|V|V -18.72951 -14.01817 -9.99085 -9.93050 -9.90536 -9.90107 -9.90034 -9.89926 -9.89832 -9.89830 -9.89381 -9.87488 -0.96036 -0.85097 -0.78483 -0.71577 -0.69154 -0.67848 -0.63243 -0.57158 -0.55170 -0.53072 -0.52391 -0.47012 -0.45163 -0.42612 -0.41780 -0.41132 -0.40694 -0.37882 -0.37595 -0.35684 -0.34124 -0.33382 -0.32904 -0.32192 -0.31043 -0.30393 -0.29816 -0.29471 -0.22949 -0.22670 -0.21018 -0.20009 -0.03370 -0.03270 -0.00753 0.05192 0.09577 0.09960 0.10331 0.11133 0.13015 0.13668 0.14156 0.15047 0.15719 0.16188 0.17301 0.17552 0.18076 0.18965 0.19990 0.20305 0.20410 0.22070 0.23736 0.23811 0.26458 0.27579 0.28193 0.28596 0.29461 0.30155 0.30727 0.32004 0.32940 0.33900 0.34742 0.35411 0.36097 0.37170 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3.642747 2.556101 1.416363 6.039835 4.885959 0.000000 4.178428 3.059385 2.556215 1.419270 4.870917 3.844201 2.441800 0.000000 2.957158 3.682073 4.954672 6.107584 1.544710 2.546927 7.322931 6.269979 0.000000 6.455185 4.828327 3.859268 2.460200 7.095191 6.029837 1.414590 2.824110 8.471084 0.000000 5.556437 4.400358 3.855845 2.458325 6.125692 5.216583 2.821106 1.411438 7.574388 2.445128 0.000000 6.561572 5.137903 4.370048 2.845209 7.135109 6.170397 2.449455 2.450976 8.584296 1.413061 1.415857 0.000000 3.558425 2.124358 1.107548 2.168004 4.467431 3.196841 2.630225 3.463657 5.391719 4.042716 4.625987 4.860549 0.000000 2.329748 2.060441 1.106708 2.184089 4.030635 2.510250 3.261570 2.903375 4.922872 4.481952 4.224980 4.871844 1.785902 0.000000 3.230312 1.021452 2.154364 2.807612 2.591937 2.086718 3.738520 3.339431 3.904665 4.825145 4.518545 5.151446 2.574051 2.985503 0.000000 2.857460 3.057927 4.378487 5.058004 1.108152 2.141540 6.359802 4.801655 2.175536 7.259821 5.936923 7.081317 5.154020 4.486675 3.159817 0.000000 3.347796 2.549466 4.021236 4.853416 1.107214 2.190544 5.932830 5.021954 2.196528 6.956718 6.193197 7.072304 4.480085 4.457077 2.227908 1.779994 0.000000 5.611985 3.901391 2.758084 2.177905 6.356734 5.186735 1.097488 3.437242 7.517399 2.178791 3.918591 3.442019 2.366163 3.485660 3.973868 6.841401 6.188943 0.000000 3.513143 2.871562 2.752726 2.177327 4.208093 3.270794 3.434360 1.096523 5.570064 3.920617 2.178982 3.445005 3.820442 2.859891 3.280102 3.983062 4.533225 4.341602 0.000000 2.644866 4.058701 5.146874 6.322224 2.179500 2.732923 7.607355 6.406565 1.102867 8.754260 7.728684 8.810683 5.657273 4.874993 4.509336 2.544316 3.102784 7.841749 5.614511 0.000000 3.982442 4.567217 5.922600 6.980668 2.195069 3.504753 8.190056 7.042282 1.104428 9.278183 8.277501 9.320028 6.374737 5.958711 4.624108 2.488404 2.567827 8.418093 6.304612 1.795445 0.000000 3.283180 3.791522 4.968358 6.267617 2.200576 2.869807 7.364099 6.665090 1.104695 8.606681 8.012203 8.895021 5.179318 4.980375 3.987850 3.102859 2.540047 7.395730 6.100690 1.784326 1.790673 0.000000 7.438440 5.744199 4.733770 3.450108 8.058242 7.000008 2.178922 3.919979 9.412977 1.095877 3.439965 2.179065 4.721501 5.374213 5.679633 8.275566 7.851949 2.505817 5.016482 9.731609 10.222468 9.477632 0.000000 6.013735 5.099926 4.730738 3.449051 6.496468 5.725215 3.917028 2.175811 7.942918 3.438758 1.095933 2.180345 5.594830 4.991435 5.216294 6.123876 6.623336 5.014513 2.507615 8.044038 8.564095 8.504702 4.346690 0.000000 7.601005 6.202735 5.465797 3.940973 8.119918 7.213634 3.443578 3.444056 9.592744 2.180604 2.183045 1.095765 5.935772 5.945993 6.167850 7.995022 8.032954 4.348025 4.350623 9.820673 10.289123 9.938939 2.512884 2.513614 0.000000 2.6702157 0.3770032 0.3601725 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= 143 143 143 143 143 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 4851 NPrTT= 24601 LenC2= 4481 LenP2D= 15313. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 1.01D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 143 143 143 143 143 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -517.880521952811 -517.860414333556 0.020107619255 -518.049982959027 -0.189568625471 -518.043961428106 0.006021530922 -518.140411773734 -0.096450345628 -518.157767701881 -0.017355928148 -518.158212660562 -0.000444958680 -518.158363763909 -0.000151103347 -518.158375922502 -0.000012158593 -518.158397245375 -0.000021322873 -518.158397331517 -0.000000086141 -518.158397436547 -0.000000105030 -518.158397471585 -0.000000035038 -518.158397488759 -0.000000017174 -518.158397489489 -0.000000000730 -518.158397489525 -0.000000000036 -518.158397489535 -0.000000000010 -518.158397490 17 5.162663530709e+02 -2.528669923068e+03 8.333196059492e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255326. IVT= 84592 IEndB= 84592 NGot= 2818572288 MDV= 2760905151 LenX= 2760905151 LenY= 2760883394 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.13991618e-01 -1.18744881e+00 7.61436877e-01 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 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.008439999 0.037756092 -0.036798328 0.011367681 0.001930542 -0.001841486 -0.005541335 -0.004313420 -0.008728869 0.015708595 -0.012120058 -0.013301300 0.004846803 0.001287264 0.002393554 0.002778872 -0.038722108 0.033585063 -0.008285739 -0.007579751 0.007944807 -0.001156740 0.016124829 -0.005173650 0.004411642 0.003969977 0.000681021 -0.008121608 -0.007072711 0.008479055 -0.001497205 0.011652972 -0.001353488 -0.010764627 0.006044532 0.005478782 -0.002785595 -0.006363716 -0.001844518 0.003683079 0.003884991 -0.002951660 0.001896968 -0.000977000 0.003898211 -0.002767549 -0.002630612 0.007284444 0.002495075 -0.007906917 0.001172064 0.001969459 -0.007279477 -0.000369671 0.006297582 0.000645079 -0.003412388 -0.001807851 0.004932681 -0.000310377 0.005283046 -0.000838735 0.004961405 0.001921006 0.001395305 -0.004862799 -0.004769272 -0.003311144 0.003706593 -0.001132167 0.006541990 -0.001202022 -0.005590120 0.002949398 0.002565557 0.038722108 0.010313382 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -518.169795363179 -518.169833376958 -0.000038013780 -518.169897858398 -0.000064481440 -518.169893848897 0.000004009501 -518.169898213446 -0.000004364548 -518.169898351008 -0.000000137563 -518.169898376443 -0.000000025435 -518.169898377389 -0.000000000945 -518.169898377435 -0.000000000046 -518.169898377444 -0.000000000009 -518.169898377 10 5.154907590652e+02 -2.490549178246e+03 8.146228427186e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255326. IVT= 84592 IEndB= 84592 NGot= 2818572288 MDV= 2760905151 LenX= 2760905151 LenY= 2760883394 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= 10731 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 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 V V V -18.727418 -14.027524 -9.996463 -9.937044 -9.919615 -9.910695 -9.910020 -9.909954 -9.909650 -9.909568 -9.907393 -9.884985 -0.940710 -0.843154 -0.779158 -0.711999 -0.690929 -0.677503 -0.630738 -0.573919 -0.549894 -0.532991 -0.528671 -0.470352 -0.448694 -0.426441 -0.416688 -0.405590 -0.400067 -0.378913 -0.375984 -0.361401 -0.349894 -0.344605 -0.322516 -0.317132 -0.312909 -0.308222 -0.301064 -0.294156 -0.231896 -0.230198 -0.212595 -0.198073 -0.044226 -0.041509 -0.017541 0.055129 0.087758 0.092819 0.104750 0.106319 0.115086 0.127445 0.131862 0.139652 0.148433 0.150643 0.153702 0.168319 0.174437 0.179045 0.184283 0.192303 0.200071 0.215680 0.223723 0.242253 0.257394 0.262300 0.269309 0.272822 0.282261 0.292881 0.303520 0.310786 0.330223 0.335639 0.341671 0.351429 0.358801 0.365447 0.373153 0.378325 0.399211 0.400786 0.408481 0.414404 0.421250 0.432586 0.436221 0.457257 0.471964 0.487105 0.499456 0.508791 0.520374 0.591942 0.604343 0.617758 0.626349 0.631342 0.657061 0.676344 0.696211 0.722593 0.769590 0.796713 0.814440 0.834713 0.892400 0.904556 0.920346 0.923306 0.938599 0.959442 0.972709 1.013122 1.025013 1.067340 1.077975 1.090005 1.097696 1.125786 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 1 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13252 0.85921 0.97227 0.85736 1.24164 1.08185 1.05546 0.44619 0.38177 0.24887 1.15920 0.83113 0.82719 0.70624 1.00394 1.11019 0.98732 0.19681 0.36630 0.18703 1.17426 0.81420 0.72668 0.70495 0.82131 0.95241 0.88508 0.05504 0.24281 0.14236 1.17442 0.81402 0.75731 0.38735 0.89203 0.90693 0.77949 -0.13049 -0.23910 0.17398 1.17427 0.81423 0.72548 0.64501 0.86724 0.92819 0.87961 0.09686 0.21123 0.15743 1.17459 0.81416 0.79429 0.23853 0.84226 0.75378 0.87047 0.06561 0.12101 0.04932 1.17440 0.81407 0.75182 0.55368 0.90697 0.92199 0.78149 0.08190 0.21081 0.24541 1.17439 0.81404 0.75212 0.55681 0.92336 0.91101 0.77725 0.13613 0.11353 0.21055 1.17425 0.81442 0.72587 0.68094 0.84956 0.92928 0.92577 0.12617 0.23491 0.20446 1.17442 0.81416 0.75613 0.51877 0.91670 0.91370 0.77206 0.10181 0.03913 0.21026 1.17442 0.81414 0.75604 0.52108 0.90282 0.92715 0.77277 -0.02144 0.14897 0.22859 1.17442 0.81418 0.75579 0.53043 0.92210 0.90250 0.77677 0.12848 0.00635 0.23017 0.51407 0.26137 0.50150 0.23142 0.49585 0.20660 0.50810 0.25712 0.51421 0.28366 0.51609 0.25255 0.51465 0.23792 0.50681 0.23924 0.51117 0.27547 0.51044 0.27381 0.51606 0.25720 0.51597 0.25707 0.51578 0.25451 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 O N C C C C C C C C C C H H H H H H H H H H H H H -0.277137 -0.375355 -0.519091 0.484042 -0.499554 0.275975 -0.442528 -0.369196 -0.665641 -0.217148 -0.224548 -0.241199 0.224555 0.267073 0.297548 0.234782 0.202134 0.231358 0.247439 0.253951 0.213366 0.215749 0.226747 0.226966 0.229712 0.00000 -4.72282699e-01 -6.39854691e-01 1.26047153e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2004 -1.6263 3.2038 3.7882 -68.8050 -66.6528 -76.5872 -1.9343 6.9408 3.7689 1.8766 4.0288 -5.9055 -1.9343 6.9408 3.7689 -43.3623 2.8714 -2.0543 -16.0142 -4.1187 31.9491 -5.9310 -2.8222 0.9896 -0.0201 -3342.4678 -375.7619 -289.2042 -57.9606 38.5291 -68.0585 -20.6900 65.0180 -36.3033 -626.6431 -682.1443 -115.3993 21.0289 13.5263 -35.7987 0 -518.1698984 6.499E-9 7.971E-6 1.3952426,2.9953435,-4.3905861,-1.4381156,5.1602939,2.8021131 C01 [X(C10H13N1O1)] -0.4722827 -0.6398547 1.2604715 @ -0.000000111 0.000009872 -0.000017657 -0.000014529 0.000005001 -0.000014587 0.000017979 -0.000000524 0.000004400 0.000002034 0.000023674 0.000001603 0.000000220 0.000009263 -0.000010820 -0.000003698 0.000000521 0.000028402 -0.000012921 0.000000294 -0.000004353 -0.000000015 -0.000005642 0.000008060 0.000002218 -0.000001567 -0.000000200 0.000011591 -0.000010164 -0.000003112 -0.000013814 -0.000012102 0.000001366 0.000004223 0.000009166 0.000000055 0.000002755 0.000002955 0.000011200 -0.000004603 -0.000011142 -0.000004481 0.000010873 -0.000015149 -0.000004152 0.000001114 -0.000001361 0.000001894 0.000002506 -0.000003199 0.000001967 0.000001116 -0.000003040 -0.000001525 -0.000000207 -0.000003530 -0.000002114 -0.000008110 0.000008587 -0.000000607 0.000000367 0.000007053 -0.000002840 -0.000000904 0.000001174 0.000003825 0.000001478 -0.000004007 -0.000000808 0.000000404 -0.000001733 0.000002783 0.000000033 -0.000004400 0.000001701 150.11309999999997 AuxInfo=1/0/N:9,5,12,10,11,7,8,3,4,6,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,12.1/rA:25O1NCC3CC3C3C3CC3C3C3HHHHHHHHHHHHH/rB:;s2;s3;;s1s2s5;s4;s4;s5;s7;s8;s10s11;s3;s3;s2;s5;s5;s7;s8;s9;s9;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2110 CBGUSER 000154917 EM64L-G09RevD.01 1-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C10H13NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 150.11309999999997 0 1 AuxInfo=1/0/N:9,5,12,10,11,7,8,3,4,6,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,12.1/rA:25O1NCC3CC3C3C3CC3C3C3HHHHHHHHHHHHH/rB:;s2;s3;;s1s2s5;s4;s4;s5;s7;s8;s10s11;s3;s3;s2;s5;s5;s7;s8;s9;s9;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13348.inp" -scrdir="/scratch/" chk=000154917-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 000154917 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 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 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 0 2 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000064 0.000022 0.101843 0.034674 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.147947e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 642.2656742238 146 340 146 44 44 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 25 25 25 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 0 150.11309999999997 AuxInfo=1/0/N:9,5,12,10,11,7,8,3,4,6,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,12.1/rA:25O1NCC3CC3C3C3CC3C3C3HHHHHHHHHHHHH/rB:;s2;s3;;s1s2s5;s4;s4;s5;s7;s8;s10s11;s3;s3;s2;s5;s5;s7;s8;s9;s9;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.327636 0.000000 2.862151 1.473939 0.000000 4.004092 2.501247 1.524955 0.000000 2.460452 2.471288 3.868498 4.807436 0.000000 1.269801 1.388385 2.510108 3.609353 1.533958 0.000000 5.310635 3.642747 2.556101 1.416363 6.039835 4.885959 0.000000 4.178429 3.059386 2.556215 1.419270 4.870918 3.844202 2.441800 0.000000 2.957158 3.682073 4.954672 6.107585 1.544709 2.546927 7.322931 6.269979 0.000000 6.455185 4.828327 3.859268 2.460199 7.095191 6.029837 1.414590 2.824109 8.471084 0.000000 5.556437 4.400358 3.855845 2.458325 6.125693 5.216583 2.821106 1.411437 7.574388 2.445127 0.000000 6.561573 5.137903 4.370048 2.845208 7.135109 6.170398 2.449456 2.450975 8.584296 1.413061 1.415857 0.000000 3.558425 2.124357 1.107547 2.168003 4.467431 3.196841 2.630224 3.463657 5.391719 4.042715 4.625987 4.860549 0.000000 2.329749 2.060442 1.106707 2.184088 4.030635 2.510250 3.261569 2.903374 4.922872 4.481951 4.224979 4.871843 1.785902 0.000000 3.230313 1.021452 2.154364 2.807614 2.591937 2.086718 3.738520 3.339431 3.904665 4.825145 4.518545 5.151446 2.574051 2.985503 0.000000 2.857460 3.057927 4.378487 5.058005 1.108153 2.141540 6.359802 4.801655 2.175535 7.259821 5.936923 7.081317 5.154020 4.486675 3.159817 0.000000 3.347797 2.549466 4.021236 4.853416 1.107214 2.190544 5.932830 5.021955 2.196528 6.956718 6.193197 7.072304 4.480085 4.457077 2.227907 1.779995 0.000000 5.611986 3.901391 2.758084 2.177905 6.356734 5.186735 1.097488 3.437242 7.517399 2.178791 3.918591 3.442019 2.366162 3.485659 3.973869 6.841401 6.188944 0.000000 3.513143 2.871562 2.752726 2.177328 4.208093 3.270794 3.434361 1.096524 5.570064 3.920617 2.178982 3.445006 3.820442 2.859891 3.280102 3.983062 4.533225 4.341603 0.000000 2.644866 4.058701 5.146874 6.322225 2.179499 2.732923 7.607355 6.406566 1.102866 8.754260 7.728683 8.810683 5.657273 4.874993 4.509336 2.544316 3.102784 7.841749 5.614511 0.000000 3.982443 4.567217 5.922600 6.980668 2.195069 3.504753 8.190056 7.042283 1.104428 9.278183 8.277501 9.320028 6.374737 5.958711 4.624108 2.488404 2.567827 8.418093 6.304612 1.795445 0.000000 3.283180 3.791522 4.968358 6.267618 2.200575 2.869807 7.364099 6.665091 1.104696 8.606681 8.012203 8.895022 5.179318 4.980376 3.987850 3.102859 2.540047 7.395730 6.100690 1.784326 1.790673 0.000000 7.438441 5.744199 4.733770 3.450108 8.058242 7.000009 2.178922 3.919979 9.412977 1.095878 3.439965 2.179066 4.721501 5.374213 5.679633 8.275567 7.851949 2.505817 5.016483 9.731609 10.222469 9.477632 0.000000 6.013735 5.099926 4.730738 3.449052 6.496469 5.725216 3.917028 2.175811 7.942918 3.438758 1.095933 2.180344 5.594830 4.991435 5.216295 6.123876 6.623336 5.014513 2.507616 8.044039 8.564095 8.504702 4.346690 0.000000 7.601006 6.202735 5.465797 3.940973 8.119918 7.213634 3.443579 3.444056 9.592744 2.180604 2.183045 1.095765 5.935771 5.945992 6.167850 7.995022 8.032954 4.348025 4.350623 9.820673 10.289123 9.938940 2.512884 2.513614 0.000000 C10H13NO 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 0 150.11309999999997 AuxInfo=1/0/N:9,5,12,10,11,7,8,3,4,6,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,12.1/rA:25O1NCC3CC3C3C3CC3C3C3HHHHHHHHHHHHH/rB:;s2;s3;;s1s2s5;s4;s4;s5;s7;s8;s10s11;s3;s3;s2;s5;s5;s7;s8;s9;s9;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 2.6702156 0.3770032 0.3601724 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= 4851 NPrTT= 24601 LenC2= 4481 LenP2D= 15313. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 1.01D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 143 143 143 143 143 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -517.907455439386 -517.830569068234 0.076886371152 -518.060284698139 -0.229715629905 -518.050966707204 0.009317990935 -518.128320712248 -0.077354005045 -518.169107752728 -0.040787040480 -518.169599579410 -0.000491826681 -518.169766456394 -0.000166876984 -518.169789429952 -0.000022973559 -518.169791481966 -0.000002052014 -518.169870466453 -0.000078984487 -518.169870545922 -0.000000079469 -518.169870589524 -0.000000043602 -518.169870668226 -0.000000078702 -518.169870681522 -0.000000013297 -518.169870681699 -0.000000000177 -518.169870681730 -0.000000000031 -518.169870681725 0.000000000005 -518.169870682 18 5.154909118982e+02 -2.490549626952e+03 8.146231701482e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=59255570. IVT= 84836 IEndB= 84836 NGot= 2818572288 MDV= 2760904907 LenX= 2760904907 LenY= 2760883150 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= 10731 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 2818571888 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=59178156. 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 5.75D-15 1.28D-09 XBig12= 2.38D+02 7.47D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 5.75D-15 1.28D-09 XBig12= 5.37D+01 1.95D+00. 75 vectors produced by pass 2 Test12= 5.75D-15 1.28D-09 XBig12= 2.07D-01 5.44D-02. 75 vectors produced by pass 3 Test12= 5.75D-15 1.28D-09 XBig12= 4.25D-05 6.88D-04. 41 vectors produced by pass 4 Test12= 5.75D-15 1.28D-09 XBig12= 8.96D-09 1.29D-05. 3 vectors produced by pass 5 Test12= 5.75D-15 1.28D-09 XBig12= 6.90D-13 7.36D-08. 2 vectors produced by pass 6 Test12= 5.75D-15 1.28D-09 XBig12= 3.50D-16 2.25D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 346 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 115.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 159.753 -2.632 108.185 -11.391 4.580 77.195 249.036 -7.001 209.527 -39.770 18.009 145.924 (Enter /mnt/data/applications/G09/g09/l716.exe) PT634.700S Fri Sep 1 00:30:40 2017 -18.72741 -14.02752 -9.99645 -9.93704 -9.91961 -9.91069 -9.91001 -9.90994 -9.90965 -9.90956 -9.90738 -9.88499 -0.94071 -0.84315 -0.77916 -0.71200 -0.69093 -0.67750 -0.63073 -0.57392 -0.54989 -0.53299 -0.52867 -0.47035 -0.44869 -0.42644 -0.41668 -0.40559 -0.40006 -0.37891 -0.37598 -0.36140 -0.34989 -0.34460 -0.32251 -0.31713 -0.31291 -0.30822 -0.30106 -0.29415 -0.23189 -0.23019 -0.21259 -0.19807 -0.04421 -0.04150 -0.01754 0.05513 0.08776 0.09283 0.10475 0.10633 0.11509 0.12747 0.13188 0.13965 0.14843 0.15066 0.15371 0.16832 0.17444 0.17905 0.18430 0.19232 0.20008 0.21574 0.22375 0.24226 0.25740 0.26233 0.26934 0.27285 0.28228 0.29293 0.30352 0.31080 0.33024 0.33566 0.34170 0.35141 0.35882 0.36545 0.37315 0.37833 0.39922 0.40080 0.40849 0.41441 0.42129 0.43256 0.43620 0.45732 0.47198 0.48711 0.49947 0.50880 0.52038 0.59192 0.60433 0.61774 0.62635 0.63134 0.65702 0.67633 0.69619 0.72260 0.76958 0.79674 0.81445 0.83471 0.89241 0.90455 0.92035 0.92331 0.93861 0.95945 0.97272 1.01311 1.02501 1.06734 1.07800 1.09001 1.09771 1.12581 1.14070 1.14985 1.17276 1.24411 1.26060 1.29590 1.33688 1.44101 1.47940 1.69488 22.30123 22.41078 22.52634 22.55189 22.57650 22.61381 22.64076 22.65538 22.67896 22.77191 31.48122 41.56255 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 O N C C C C C C C C C C H H H H H H H H H H H H H -0.277228 -0.375441 -0.519087 0.484171 -0.499513 0.276179 -0.442562 -0.369218 -0.665688 -0.217163 -0.224571 -0.241187 0.224568 0.267015 0.297549 0.234761 0.202124 0.231370 0.247436 0.253955 0.213372 0.215755 0.226738 0.226972 0.229692 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O N C C C C C C C C C C -0.277228 -0.077892 -0.027505 0.484171 -0.062628 0.276179 -0.211192 -0.121782 0.017395 0.009575 0.002401 -0.011495 0.00000 5.34329037e-01 -4.59558667e-02 -1.39049249e+00 1.59752587e+02 -2.63239082e+00 1.08185090e+02 -1.13905365e+01 4.57956065e+00 7.71949116e+01 -13.7693 -11.3766 -0.0001 0.0003 0.0007 7.0366 14.2331 24.1408 43.0387 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 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 11.1928 23.8059 42.8925 60.6250 170.6880 195.0089 226.7330 251.9780 293.6080 319.0676 402.9337 436.7156 497.7149 550.4878 591.7036 605.8363 617.5943 679.6002 704.7200 753.4624 793.8962 803.0063 852.9451 855.0289 916.2915 975.2576 977.3835 990.0100 995.5352 1021.8630 1026.1414 1041.8522 1077.2956 1086.0577 1101.7886 1172.2280 1186.4655 1204.8569 1214.0173 1230.7630 1265.1387 1314.7907 1333.7475 1354.2518 1386.3726 1387.3083 1441.4778 1449.5768 1469.9932 1472.3703 1479.9472 1486.4276 1488.2539 1595.3790 1614.3886 1618.1055 2981.9672 2983.3733 2993.0176 3036.0549 3041.6572 3088.2132 3104.7986 3114.8403 3123.9120 3135.8395 3146.8452 3163.8071 3550.8910 2.8476 3.7053 4.5765 3.4951 4.0938 1.4489 2.1896 3.2237 3.9250 2.5056 2.8004 2.7649 3.7249 2.2821 2.6311 1.7974 5.9107 3.2553 1.8087 1.8313 1.3976 3.2392 1.7770 1.7094 1.3985 2.1195 1.4855 6.0304 1.3406 2.4546 2.2390 1.8105 1.9369 1.6205 2.4535 1.0540 1.1173 1.6640 2.4960 1.2535 1.2613 1.3362 1.4963 1.4945 2.5579 1.6110 2.1502 1.0954 1.2255 1.0632 1.8528 1.6311 1.1692 6.0692 6.1278 6.1072 1.0584 1.0609 1.0364 1.1010 1.1003 1.1007 1.1004 1.0875 1.0860 1.0912 1.0962 1.1015 1.0777 0.0002 0.0012 0.0050 0.0076 0.0703 0.0325 0.0663 0.1206 0.1994 0.1503 0.2679 0.3107 0.5437 0.4075 0.5427 0.3887 1.3283 0.8858 0.5292 0.6125 0.5190 1.2306 0.7617 0.7363 0.6918 1.1877 0.8361 3.4824 0.7828 1.5101 1.3890 1.1579 1.3244 1.1261 1.7548 0.8533 0.9267 1.4232 2.1674 1.1187 1.1895 1.3609 1.5682 1.6149 2.8967 1.8268 2.6324 1.3561 1.5602 1.3580 2.3910 2.1234 1.5258 9.1014 9.4095 9.4212 5.5453 5.5634 5.4701 5.9794 5.9978 6.1850 6.2498 6.2165 6.2443 6.3223 6.3955 6.4963 8.0065 2.1674 0.7354 6.6368 0.4601 0.7993 0.3457 2.9332 11.0483 7.4026 8.5190 0.4823 1.7556 14.1365 38.8685 9.0217 86.7541 1.3760 1.5490 50.4459 45.2171 7.3846 14.2494 3.0674 3.2897 3.4183 6.4726 0.5001 0.1585 0.2677 2.9411 10.2159 10.5693 10.0147 18.3506 0.6784 0.1161 2.8057 55.0245 1.9680 74.7870 11.8629 3.4595 16.0933 8.6804 18.1990 6.9087 25.4159 13.6220 80.8691 19.0840 109.4116 25.5781 53.8276 0.7777 44.6970 126.3526 27.1188 42.7669 34.0204 17.3873 14.4540 39.9513 23.1293 9.5139 0.8398 13.0393 40.7176 21.8187 15.0760 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.08 0.12 -0.04 0.00 -0.14 -0.03 0.01 -0.08 0.01 -0.01 -0.03 0.02 0.03 -0.11 -0.10 0.04 -0.03 -0.05 0.00 0.02 -0.05 -0.04 -0.04 0.08 0.01 0.16 0.11 -0.02 0.06 -0.05 -0.07 0.01 0.09 -0.05 0.06 0.02 0.05 -0.08 0.04 -0.01 -0.05 0.00 -0.02 -0.25 -0.04 0.19 -0.10 -0.34 -0.09 -0.36 -0.07 0.03 0.02 -0.10 -0.05 -0.08 0.14 0.14 0.39 0.09 0.03 0.14 0.07 -0.15 0.15 0.34 -0.01 0.10 -0.10 -0.09 0.00 0.14 -0.07 0.09 0.02 -0.01 0.15 0.02 0.00 0.00 0.06 -0.01 0.04 0.11 0.00 0.01 0.07 0.01 -0.01 -0.04 0.01 0.06 0.02 -0.07 0.01 -0.13 0.06 -0.01 0.19 0.03 -0.17 -0.15 -0.07 0.00 -0.20 0.05 -0.03 0.12 -0.01 -0.03 -0.08 -0.02 0.02 0.18 -0.01 0.11 0.11 0.02 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