Gaussian 09 GINC-KIMIK2072 CBGUSER 000299603 EM64L-G09RevD.01 19-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 150.11309999999997 0 1 AuxInfo=1/0/N:12,10,11,8,9,6,5,3,7,4,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,9.3,10.3,11.2/rA:23ON2CC3CCC3C3C3C3C3C3HHHHHHHHHHH/rB:;;s1s2s3;s1;s2s5;s3;s7;s7;s8;s9;s10s11;s3;s3;s5;s5;s6;s6;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17542.inp" -scrdir="/scratch/" chk=000299603.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000299603 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 14 12 12 12 12 12 12 12 12 12 12 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 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 2 2 3 3 3 3 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 4 5 4 6 4 7 13 14 6 15 16 17 18 8 9 10 19 11 20 12 21 12 22 23 1.4083 1.4687 1.2993 1.4855 1.4876 1.5081 1.117 1.1155 1.5502 1.0987 1.0983 1.1084 1.1088 1.4034 1.4016 1.3963 1.092 1.3984 1.0881 1.3994 1.089 1.3978 1.0887 1.0879 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 4 4 7 7 13 1 1 2 1 1 1 6 6 15 2 2 2 5 5 17 3 3 8 7 7 10 7 7 11 8 8 12 9 9 12 10 10 11 1 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 5 6 7 13 14 13 14 14 2 3 3 6 15 16 15 16 16 5 17 18 17 18 18 8 9 9 10 19 19 11 20 20 12 21 21 12 22 22 11 23 23 106.8018 108.7425 111.8939 109.4009 109.1754 109.4489 111.1021 105.6177 115.4485 113.2876 131.254 104.3826 105.6212 105.5887 114.3609 114.4719 111.3335 104.6159 109.579 109.5493 112.9388 112.8229 107.2902 119.9821 120.0582 119.9521 119.8881 119.8527 120.2545 119.8385 120.3741 119.7868 120.2152 119.7959 119.9889 120.2435 119.7543 120.0021 119.8615 120.0417 120.0966 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 4 4 4 6 6 4 4 4 7 7 13 13 14 14 4 4 13 13 14 14 1 1 1 15 15 15 16 16 16 3 3 9 9 3 3 8 8 7 7 19 19 7 7 20 20 8 8 21 21 9 9 22 22 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 4 4 5 5 5 4 4 6 6 6 4 4 4 4 4 4 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 2 3 6 15 16 1 3 5 17 18 1 2 1 2 1 2 8 9 8 9 8 9 2 17 18 2 17 18 2 17 18 10 19 10 19 11 20 11 20 12 21 12 21 12 22 12 22 11 23 11 23 10 23 10 23 -1.0159 -179.9979 0.6519 -120.2694 121.6844 0.8991 179.6554 -0.402 -121.7511 120.7946 -105.5429 75.6798 132.992 -45.7854 17.8628 -160.9146 -61.7991 119.2097 59.6385 -119.3528 175.8892 -3.102 -0.1786 118.9267 -119.1861 114.7363 -126.1585 -4.2713 -115.1091 3.9962 125.8834 -178.696 2.0897 0.2963 -178.918 178.6232 -1.682 -0.3683 179.3265 0.0076 -179.9119 179.2188 -0.7007 0.1371 -179.9748 -179.5595 0.3286 -0.239 179.9068 179.6804 -0.1738 0.1663 -179.9795 -179.7214 0.1327 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 130 138 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 23 23 23 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= 4465 NPrTT= 22863 LenC2= 4210 LenP2D= 14739. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 9.96D-04 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 130 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00059 0.00154 0.00410 0.01481 0.01546 0.02053 0.02084 0.02092 0.02104 0.02108 0.02112 0.02113 0.02121 0.02170 0.04465 0.04974 0.05119 0.05125 0.05724 0.06788 0.09948 0.10277 0.10845 0.11111 0.11823 0.13154 0.15919 0.15998 0.16001 0.16003 0.16039 0.18206 0.21973 0.22003 0.22260 0.23188 0.24131 0.24919 0.25563 0.27903 0.30964 0.31946 0.32084 0.32744 0.32800 0.33258 0.33433 0.33700 0.33855 0.33938 0.34658 0.34942 0.34988 0.35080 0.35172 0.40299 0.41682 0.41898 0.45352 0.45863 0.45990 0.48609 0.63286 RFO step: Lambda=-8.59719489D-08. 1 2 3 0.00142029 0.00000110 0.00000000 0.00000080 0.00000021 0.00000021 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 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 2.68298 2.84004 2.46446 2.84079 2.84533 2.89510 2.08600 2.08543 2.96119 2.08313 2.08237 2.08683 2.08593 2.68082 2.67512 2.66834 2.07269 2.67310 2.07251 2.67434 2.07128 2.67065 2.07108 2.07089 1.83977 1.87108 1.96291 1.86910 1.89716 1.92183 1.92075 1.89001 2.05633 2.00893 2.21766 1.81376 1.87277 1.87359 1.98323 1.98755 1.92277 1.84313 1.90309 1.90619 1.96432 1.96154 1.88430 2.09565 2.10970 2.07774 2.10257 2.08129 2.09932 2.10416 2.08679 2.09223 2.09811 2.09138 2.09370 2.09651 2.09114 2.09553 2.08728 2.09812 2.09779 -0.02684 3.09176 0.03387 -2.07181 2.14492 0.00555 -3.10994 0.01735 -2.09741 2.13047 -1.45336 1.66274 2.71632 -0.45076 0.67799 -2.48910 -1.06824 2.08780 1.01480 -2.11235 3.09701 -0.03013 -0.03155 2.04295 -2.10829 1.99807 -2.21061 -0.07867 -2.06429 0.01022 2.14216 -3.12376 0.02301 0.00365 -3.13277 3.12368 -0.02296 -0.00361 3.13294 -0.00099 3.13891 3.13537 -0.00791 0.00091 3.14118 -3.13562 0.00466 -0.00175 3.14069 3.14154 0.00080 0.00179 -3.14065 -3.13848 0.00226 -0.00016 0.00007 0.00006 0.00003 -0.00001 -0.00001 0.00001 0.00001 -0.00005 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00004 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00002 -0.00003 0.00000 0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 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 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 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 0.00000 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 -0.00049 0.00045 0.00017 0.00023 -0.00004 0.00016 -0.00001 0.00000 -0.00026 -0.00004 -0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00003 -0.00001 0.00000 -0.00003 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00017 -0.00031 0.00019 0.00017 0.00004 -0.00005 -0.00002 0.00015 0.00011 -0.00026 -0.00009 -0.00020 -0.00018 0.00021 0.00017 0.00003 0.00010 0.00007 -0.00023 0.00007 -0.00004 0.00002 0.00007 -0.00009 0.00002 -0.00002 -0.00004 0.00006 -0.00001 0.00001 0.00000 0.00001 0.00002 -0.00003 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00025 0.00011 -0.00026 -0.00036 -0.00020 -0.00010 0.00005 -0.00008 -0.00026 -0.00020 0.00133 0.00118 0.00134 0.00119 0.00118 0.00103 -0.00105 -0.00123 -0.00098 -0.00117 -0.00101 -0.00120 0.00022 0.00041 0.00046 0.00003 0.00022 0.00027 0.00041 0.00060 0.00064 -0.00024 -0.00033 -0.00006 -0.00015 0.00022 0.00017 0.00003 -0.00002 0.00003 0.00007 0.00012 0.00016 0.00002 0.00005 0.00007 0.00010 0.00003 0.00002 -0.00002 -0.00002 -0.00005 -0.00004 -0.00008 -0.00007 -0.00017 0.00004 0.00002 0.00001 0.00002 -0.00013 0.00000 0.00005 -0.00005 0.00000 0.00001 0.00002 0.00003 -0.00003 0.00002 0.00002 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00004 0.00000 0.00001 0.00008 -0.00005 0.00020 -0.00020 0.00000 0.00007 0.00002 -0.00011 0.00001 0.00006 -0.00007 -0.00008 0.00006 0.00003 0.00007 -0.00006 -0.00002 0.00006 -0.00002 0.00007 -0.00003 0.00010 -0.00017 -0.00010 0.00011 -0.00001 0.00004 0.00009 -0.00013 0.00000 -0.00002 0.00002 -0.00002 -0.00001 0.00003 0.00000 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00012 0.00043 -0.00047 -0.00054 -0.00057 0.00031 -0.00004 -0.00058 -0.00057 -0.00040 0.00116 0.00150 0.00108 0.00142 0.00131 0.00165 -0.00066 -0.00065 -0.00073 -0.00072 -0.00080 -0.00079 0.00064 0.00064 0.00046 0.00070 0.00070 0.00052 0.00068 0.00068 0.00051 0.00009 0.00017 0.00008 0.00016 -0.00006 -0.00003 -0.00005 -0.00001 -0.00006 -0.00009 -0.00014 -0.00017 0.00000 -0.00002 -0.00004 -0.00005 0.00001 -0.00001 0.00004 0.00002 0.00002 0.00004 0.00004 0.00006 -0.00066 0.00048 0.00019 0.00024 -0.00002 0.00002 -0.00002 0.00004 -0.00031 -0.00005 0.00000 0.00001 0.00003 -0.00004 0.00003 0.00005 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00003 0.00000 0.00000 0.00010 -0.00022 -0.00011 -0.00001 0.00016 0.00011 -0.00003 -0.00013 0.00016 0.00017 -0.00033 -0.00017 -0.00014 -0.00015 0.00028 0.00011 0.00001 0.00016 0.00005 -0.00016 0.00004 0.00006 -0.00015 -0.00003 0.00003 0.00001 0.00001 0.00005 -0.00007 -0.00001 -0.00001 0.00003 -0.00001 0.00002 0.00000 0.00000 0.00003 -0.00003 0.00000 -0.00001 0.00000 0.00037 0.00054 -0.00073 -0.00091 -0.00077 0.00021 0.00001 -0.00067 -0.00084 -0.00059 0.00249 0.00268 0.00242 0.00261 0.00249 0.00268 -0.00170 -0.00188 -0.00171 -0.00188 -0.00182 -0.00199 0.00086 0.00105 0.00092 0.00073 0.00092 0.00079 0.00109 0.00128 0.00115 -0.00015 -0.00016 0.00003 0.00001 0.00016 0.00014 -0.00002 -0.00003 -0.00004 -0.00002 -0.00002 -0.00001 0.00002 0.00003 0.00003 0.00004 0.00004 0.00001 0.00002 0.00000 -0.00003 0.00000 -0.00004 -0.00001 2.68232 2.84053 2.46465 2.84103 2.84531 2.89512 2.08599 2.08547 2.96088 2.08308 2.08237 2.08684 2.08596 2.68078 2.67516 2.66839 2.07269 2.67312 2.07250 2.67433 2.07128 2.67069 2.07108 2.07090 1.83987 1.87085 1.96281 1.86910 1.89732 1.92194 1.92071 1.88988 2.05649 2.00910 2.21733 1.81359 1.87263 1.87344 1.98351 1.98765 1.92278 1.84329 1.90315 1.90602 1.96436 1.96160 1.88415 2.09562 2.10973 2.07775 2.10258 2.08134 2.09925 2.10414 2.08678 2.09225 2.09810 2.09139 2.09369 2.09651 2.09117 2.09550 2.08728 2.09811 2.09779 -0.02647 3.09229 0.03314 -2.07272 2.14415 0.00576 -3.10992 0.01669 -2.09825 2.12988 -1.45087 1.66542 2.71874 -0.44815 0.68048 -2.48641 -1.06994 2.08592 1.01309 -2.11423 3.09520 -0.03212 -0.03069 2.04400 -2.10736 1.99879 -2.20970 -0.07788 -2.06320 0.01150 2.14332 -3.12390 0.02285 0.00367 -3.13276 3.12384 -0.02282 -0.00362 3.13291 -0.00103 3.13889 3.13535 -0.00792 0.00092 3.14121 -3.13559 0.00470 -0.00172 3.14070 3.14156 0.00079 0.00177 -3.14065 -3.13852 0.00225 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000157 0.000019 0.004094 0.001420 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.460199e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 2 2 3 3 3 3 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 4 5 4 6 4 7 13 14 6 15 16 17 18 8 9 10 19 11 20 12 21 12 22 23 1.4198 1.5029 1.3041 1.5033 1.5057 1.532 1.1039 1.1036 1.567 1.1023 1.1019 1.1043 1.1038 1.4186 1.4156 1.412 1.0968 1.4145 1.0967 1.4152 1.0961 1.4132 1.096 1.0959 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 4 4 7 7 13 1 1 2 1 1 1 6 6 15 2 2 2 5 5 17 3 3 8 7 7 10 7 7 11 8 8 12 9 9 12 10 10 11 1 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 5 6 7 13 14 13 14 14 2 3 3 6 15 16 15 16 16 5 17 18 17 18 18 8 9 9 10 19 19 11 20 20 12 21 21 12 22 22 11 23 23 105.4113 107.2049 112.4667 107.0918 108.6992 110.1126 110.0507 108.2897 117.8191 115.103 127.0627 103.9208 107.3017 107.3486 113.6307 113.8781 110.1666 105.6036 109.0391 109.2164 112.5475 112.3881 107.9622 120.0719 120.8771 119.0459 120.4681 119.2491 120.2821 120.5593 119.5643 119.8757 120.2128 119.8272 119.96 120.1212 119.8135 120.0652 119.5923 120.2132 120.1945 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 4 4 4 6 6 4 4 4 7 7 13 13 14 14 4 4 13 13 14 14 1 1 1 15 15 15 16 16 16 3 3 9 9 3 3 8 8 7 7 19 19 7 7 20 20 8 8 21 21 9 9 22 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 4 4 5 5 5 4 4 6 6 6 4 4 4 4 4 4 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 2 3 6 15 16 1 3 5 17 18 1 2 1 2 1 2 8 9 8 9 8 9 2 17 18 2 17 18 2 17 18 10 19 10 19 11 20 11 20 12 21 12 21 12 22 12 22 11 23 11 23 10 23 10 -1.5376 177.1445 1.9409 -118.7062 122.8947 0.3181 -178.1863 0.9943 -120.1728 122.0672 -83.2713 95.268 155.6339 -25.8268 38.8459 -142.6149 -61.2057 119.6223 58.1435 -121.0286 177.4458 -1.7263 -1.8077 117.0527 -120.7958 114.4808 -126.6588 -4.5073 -118.275 0.5854 122.7369 -178.9781 1.3185 0.2091 -179.4943 178.9737 -1.3155 -0.2067 179.504 -0.0567 179.8462 179.6436 -0.4535 0.052 179.9766 -179.6579 0.2668 -0.1004 179.9485 179.9968 0.0457 0.1028 -179.9461 -179.8217 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 150.11309999999997 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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 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 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 1.13242 0.85926 0.95564 0.88915 1.07611 1.14734 1.19320 0.27073 0.36225 0.37914 1.15980 0.83033 0.88493 0.75820 0.90876 1.09715 0.90395 0.10747 0.29284 0.15899 1.17416 0.81416 0.72037 0.73516 0.86875 0.95672 0.89526 0.07202 0.24345 0.15359 1.17460 0.81390 0.79988 0.27488 0.85921 0.79198 0.83657 0.01237 0.10491 0.09604 1.17440 0.81414 0.75070 0.60337 0.81728 0.90345 0.87666 0.11681 0.10930 0.15793 1.17433 0.81421 0.73817 0.64195 0.85902 0.86462 0.91960 0.15145 0.11532 0.20348 1.17438 0.81398 0.75891 0.36082 0.86734 0.91593 0.81183 -0.06336 -0.18883 0.07684 1.17436 0.81403 0.75313 0.54222 0.90386 0.92009 0.80650 0.12143 0.17377 0.16348 1.17437 0.81404 0.75353 0.53404 0.89372 0.91773 0.81673 0.11087 0.19150 0.23170 1.17439 0.81412 0.75611 0.50791 0.89140 0.92114 0.80856 0.02466 0.12015 0.20894 1.17439 0.81413 0.75655 0.50309 0.89669 0.92001 0.80447 0.09868 0.09470 0.15972 1.17439 0.81415 0.75551 0.51875 0.90673 0.90259 0.81232 0.16044 -0.00290 0.20584 0.50132 0.25580 0.50415 0.25716 0.51722 0.25066 0.51748 0.25332 0.51183 0.25512 0.51158 0.25408 0.51416 0.21589 0.52003 0.24150 0.51950 0.25096 0.51976 0.25143 0.51978 0.24886 1.1258 -0.7801 -0.5892 1.4910 -58.1835 -71.8518 -67.8461 0.0312 -1.3806 -1.8107 7.7770 -5.8914 -1.8857 0.0312 -1.3806 -1.8107 28.2911 -1.0872 6.8561 -18.4600 -4.8765 -27.1172 7.8117 1.8499 0.1007 5.8283 -2229.5046 -454.8165 -298.4237 0.6132 42.1741 -20.0456 33.2930 6.5963 45.4460 -479.3849 -461.8506 -120.4103 6.1852 2.0311 -13.4336 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:12,10,11,8,9,6,5,3,7,4,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,9.3,10.3,11.2/rA:23ON2CC3CCC3C3C3C3C3C3HHHHHHHHHHH/rB:;;s1s2s3;s1;s2s5;s3;s7;s7;s8;s9;s10s11;s3;s3;s5;s5;s6;s6;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.333392 0.000000 2.469149 2.516896 0.000000 1.419773 1.304135 1.505686 0.000000 1.502885 2.445930 3.734392 2.325617 0.000000 2.418116 1.503281 3.743050 2.262830 1.566997 0.000000 3.238140 3.411120 1.532020 2.525312 4.466316 4.550328 0.000000 3.999873 3.536345 2.556890 3.120941 4.900664 4.660507 1.418629 0.000000 3.923710 4.685634 2.564577 3.621380 5.275591 5.677371 1.415615 2.442644 0.000000 5.132027 4.857862 3.858602 4.444752 5.989298 5.844283 2.457183 1.412026 2.821983 0.000000 5.075107 5.751495 3.866245 4.811958 6.302016 6.685981 2.457869 2.823661 1.414546 2.444462 0.000000 5.592786 5.826845 4.375388 5.150077 6.617652 6.761768 2.843502 2.451071 2.450438 1.415201 1.413250 0.000000 3.339823 2.657736 1.103865 2.112483 4.420583 4.082545 2.174547 2.848793 3.287627 4.182050 4.495106 4.856714 0.000000 2.590905 3.301956 1.103562 2.133159 4.014256 4.334604 2.173531 3.463471 2.643108 4.629636 4.054847 4.869221 1.789120 0.000000 2.111691 3.186178 4.345215 3.039784 1.102344 2.248430 4.747706 5.043171 5.424893 5.929905 6.259736 6.488829 5.139507 4.666493 0.000000 2.112011 3.215232 4.398143 3.069543 1.101944 2.251155 5.308412 5.889990 6.025146 7.013123 7.129214 7.571873 5.041566 4.460394 1.807484 0.000000 3.170702 2.135982 4.418550 3.001356 2.236523 1.104304 5.428539 5.589162 6.578969 6.831052 7.664746 7.778489 4.586340 4.912683 3.034160 2.436551 0.000000 3.195598 2.137895 4.416777 3.015000 2.234169 1.103825 4.939537 4.751534 6.088147 5.775269 6.919293 6.787793 4.745996 5.144021 2.430618 3.015143 1.785986 0.000000 4.055478 2.962127 2.747214 2.964469 4.705545 4.126938 2.176248 1.096821 3.434428 2.181458 3.920460 3.446315 2.776186 3.812801 4.930662 5.712615 4.978404 4.121969 0.000000 3.927116 5.061071 2.766739 3.850828 5.382944 5.980536 2.176886 3.436984 1.096728 3.918696 2.179287 3.442793 3.540329 2.383096 5.608627 5.963418 6.801116 6.540894 4.340041 0.000000 5.904168 5.338186 4.731760 5.157751 6.577213 6.257744 3.447951 2.175957 3.918051 1.096074 3.438612 2.180243 4.934620 5.596331 6.454693 7.645133 7.226602 6.014186 2.510291 5.014765 0.000000 5.813186 6.732597 4.741200 5.711517 7.074821 7.607609 3.447682 3.919620 2.177991 3.439535 1.095971 2.179532 5.400817 4.735492 6.983552 7.830634 8.583151 7.871336 5.016408 2.505746 4.346954 0.000000 6.604260 6.846371 5.471236 6.213494 7.570275 7.725690 3.939371 3.444464 3.444375 2.182792 2.180834 1.095869 5.930460 5.945004 7.346621 8.537916 8.762965 7.665013 4.352689 4.348785 2.514038 2.513470 0.000000 2.1883455 0.5062133 0.4763911 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= 140 140 140 140 140 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 4465 NPrTT= 22863 LenC2= 4209 LenP2D= 14710. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 1.07D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 140 140 140 140 140 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -516.749515869513 -516.789466816403 -0.039950946890 -516.870598075204 -0.081131258800 -516.521618582295 0.348979492909 -516.890612228827 -0.368993646533 -516.926458212339 -0.035845983512 -516.927489388823 -0.001031176485 -516.927580053297 -0.000090664474 -516.927581642976 -0.000001589679 -516.927672477399 -0.000090834423 -516.927672693219 -0.000000215819 -516.927672673885 0.000000019333 -516.927672773096 -0.000000099211 -516.927672784125 -0.000000011029 -516.927672785149 -0.000000001024 -516.927672785188 -0.000000000038 -516.927672785193 -0.000000000005 -516.927672785 17 5.147851598743e+02 -2.503053241699e+03 8.217581200388e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089605. IVT= 80792 IEndB= 80792 NGot= 402653184 MDV= 351025612 LenX= 351025612 LenY= 351005007 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.42938082e-01 -3.06918092e-01 -2.31797832e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.009744538 -0.015330778 0.009121328 -0.011092250 0.014646887 0.005600823 0.000036808 0.001483256 0.020730869 0.015364595 -0.000395214 -0.002002336 0.007113878 -0.007554574 -0.004743224 0.003679664 0.006246967 -0.005167149 0.003320954 -0.002492442 0.004924820 0.004459346 0.007230396 -0.000366758 0.000597328 -0.003617204 0.001698748 -0.002703857 0.008545706 -0.004746182 -0.007016073 -0.008581603 -0.000770264 -0.008985832 0.000466421 -0.004916608 0.001586196 -0.002264424 -0.006371074 0.000440948 0.005968103 -0.006568129 0.004595940 0.000190102 -0.003709602 0.005055400 0.000096686 -0.003094152 -0.002087091 -0.001219060 -0.000302047 0.000234435 -0.000988402 0.002383929 0.002358428 0.001345570 0.000386490 0.002336077 -0.004108512 0.002932242 -0.001474287 0.004058801 -0.002128275 -0.003234194 -0.003904038 -0.000293956 -0.004841876 0.000177354 -0.002599490 0.020730869 0.005962332 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -516.932572747984 -516.932804552257 -0.000231804273 -516.932799218100 0.000005334157 -516.932806044327 -0.000006826227 -516.932895537635 -0.000089493308 -516.932895585633 -0.000000047998 -516.932895758741 -0.000000173107 -516.932895893037 -0.000000134296 -516.932895928193 -0.000000035156 -516.932895929989 -0.000000001796 -516.932895930012 -0.000000000023 -516.932895930021 -0.000000000009 -516.932895930 12 5.143467271012e+02 -2.492032318088e+03 8.165097553766e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089605. IVT= 80792 IEndB= 80792 NGot= 402653184 MDV= 351025612 LenX= 351025612 LenY= 351005007 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= 10153 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 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 -18.794144 -13.990523 -9.986620 -9.957319 -9.933441 -9.917697 -9.915433 -9.904530 -9.904012 -9.903566 -9.903367 -9.900188 -0.983415 -0.826397 -0.777005 -0.724902 -0.682536 -0.671127 -0.630082 -0.576982 -0.543592 -0.533337 -0.494441 -0.459178 -0.445015 -0.432643 -0.416073 -0.406515 -0.393054 -0.376138 -0.370154 -0.364165 -0.355059 -0.341955 -0.317594 -0.314187 -0.306643 -0.295708 -0.292205 -0.224287 -0.223009 -0.217486 -0.209648 -0.039277 -0.036087 -0.017048 0.032009 0.090067 0.094538 0.101749 0.103952 0.110498 0.123527 0.133439 0.139449 0.141238 0.151281 0.159412 0.164035 0.177157 0.186882 0.200096 0.201690 0.220311 0.228493 0.238302 0.247452 0.253025 0.266487 0.274903 0.285911 0.302867 0.309581 0.319710 0.329426 0.340914 0.343616 0.354372 0.363354 0.366586 0.372258 0.376270 0.389602 0.398797 0.406121 0.409683 0.414660 0.431473 0.441642 0.458274 0.475430 0.494658 0.522037 0.530889 0.543375 0.571451 0.578032 0.607758 0.630388 0.640077 0.656309 0.675430 0.714170 0.739097 0.766423 0.795532 0.850921 0.890348 0.902625 0.913980 0.923816 0.930066 0.954523 0.979357 1.004926 1.021867 1.042962 1.057868 1.071031 1.105768 1.147753 1.163873 1.175187 1.248636 1.302131 1.317625 1.350470 1.442240 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2.415438 2.238674 1.960172 2.140395 3.140430 1.978044 2.015884 2.024258 2.460003 2.706113 2.475702 2.564221 2.620343 2.859945 2.952036 2.956103 2.968037 2.899373 2.963209 2.746866 2.790164 2.940188 2.728406 2.898332 2.740848 2.662064 2.678499 2.682314 2.541405 2.753000 2.897227 2.671976 3.135497 3.607491 2.926950 5.267488 57.410466 57.408322 57.407739 57.406665 57.405958 57.380920 57.400571 57.382130 57.396000 57.381994 80.069433 105.844698 5.143467271012D+02 PT1272.400S 2018-04-19T18:45:32.000+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 O N C C C C C C C C C C H H H H H H H H H H H -0.265241 -0.102432 -0.633639 0.235651 -0.324040 -0.482152 0.472153 -0.372870 -0.438227 -0.227385 -0.222438 -0.247818 0.242877 0.238689 0.232120 0.229198 0.233057 0.234345 0.269950 0.238471 0.229549 0.228814 0.231367 0.00000 -9.91770 -9.91543 -9.90453 -9.90401 -9.90357 -9.90337 -9.90019 -0.98341 -0.82640 -0.77700 -0.72490 -0.68254 -0.67113 -0.63008 -0.57698 -0.54359 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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 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 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 1.13247 0.85921 0.95862 0.90136 1.10707 1.13141 1.15421 0.31615 0.35851 0.34872 1.15989 0.83023 0.89209 0.77299 0.89046 1.08155 0.91143 0.09681 0.28318 0.19162 1.17418 0.81415 0.72197 0.72966 0.85343 0.96435 0.89348 0.06954 0.24342 0.15545 1.17463 0.81389 0.79886 0.29093 0.86939 0.78973 0.81500 0.02099 0.10024 0.09479 1.17445 0.81414 0.74934 0.61753 0.80399 0.89087 0.87944 0.11869 0.11038 0.15259 1.17435 0.81420 0.73772 0.64905 0.88080 0.85967 0.89447 0.16655 0.11701 0.19100 1.17443 0.81401 0.75784 0.38667 0.85671 0.89894 0.81510 -0.04805 -0.18043 0.05205 1.17439 0.81406 0.75212 0.55745 0.89343 0.90566 0.81415 0.13065 0.18152 0.15589 1.17440 0.81407 0.75309 0.55119 0.88325 0.90136 0.82442 0.10900 0.18130 0.23057 1.17442 0.81416 0.75612 0.51816 0.87977 0.90443 0.81827 0.03060 0.11948 0.20266 1.17442 0.81416 0.75632 0.51644 0.88668 0.90478 0.81087 0.10525 0.10922 0.14083 1.17442 0.81418 0.75533 0.53185 0.89679 0.88617 0.81918 0.15939 0.01421 0.19316 0.50598 0.24592 0.50865 0.26221 0.51535 0.25411 0.51546 0.25657 0.51327 0.25102 0.51331 0.25040 0.51333 0.22970 0.51626 0.25272 0.51611 0.25902 0.51618 0.25862 0.51601 0.25654 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 O N C C C C C C C C C C H H H H H H H H H H H -0.267733 -0.110245 -0.619629 0.231555 -0.311431 -0.484826 0.472729 -0.379320 -0.422652 -0.218065 -0.218963 -0.244694 0.248102 0.229134 0.230543 0.227973 0.235714 0.236294 0.256969 0.231025 0.224868 0.225201 0.227452 0.00000 3.82166985e-01 -2.96182689e-01 -3.88780840e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9714 -0.7528 -0.9882 1.5770 -58.5973 -72.4485 -67.4727 -0.6240 -2.2180 -3.8823 7.5755 -6.2757 -1.2998 -0.6240 -2.2180 -3.8823 26.3115 -0.1085 3.5189 -18.7674 -11.5643 -31.2178 5.9144 1.6199 -1.6923 3.4297 -2227.5689 -453.8014 -334.4181 -36.8068 23.8486 -53.5090 13.1834 -3.2940 31.0138 -481.5010 -463.7041 -123.1421 -5.1053 -6.7880 -27.3324 0 -516.9328959 8.451E-9 4.379E-5 5.6322028,-4.665799,-0.9664038,-0.463959,-1.6490158,-2.8863671 C01 [X(C10H11N1O1)] 0.382167 -0.2961827 -0.3887808 @ -0.000106311 0.000150329 0.000098439 0.000006918 0.000080265 0.000013649 -0.000000224 0.000020772 -0.000051321 0.000007090 -0.000216036 -0.000055040 0.000071818 0.000046560 -0.000064253 -0.000012156 -0.000104626 0.000015111 0.000011672 0.000018095 0.000001283 0.000028626 -0.000014072 0.000021603 -0.000003020 -0.000007537 0.000008591 -0.000018807 0.000004440 -0.000016325 -0.000004173 -0.000007642 0.000008470 -0.000001967 0.000014534 -0.000012089 0.000002130 0.000002621 0.000017732 -0.000000985 0.000009108 0.000028335 0.000008079 -0.000021222 0.000015331 0.000000672 -0.000006692 0.000009739 0.000013525 0.000005739 -0.000018434 0.000005720 0.000007067 -0.000003152 -0.000004122 0.000000582 -0.000014040 -0.000002173 0.000009268 0.000003302 0.000002716 -0.000000570 -0.000006143 -0.000004435 0.000007691 0.000001366 -0.000000595 0.000001327 -0.000002155 150.11309999999997 AuxInfo=1/0/N:12,10,11,8,9,6,5,3,7,4,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,9.3,10.3,11.2/rA:23ON2CC3CCC3C3C3C3C3C3HHHHHHHHHHH/rB:;;s1s2s3;s1;s2s5;s3;s7;s7;s8;s9;s10s11;s3;s3;s5;s5;s6;s6;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000299603 EM64L-G09RevD.01 19-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C10H11NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 150.11309999999997 0 1 AuxInfo=1/0/N:12,10,11,8,9,6,5,3,7,4,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,9.3,10.3,11.2/rA:23ON2CC3CCC3C3C3C3C3C3HHHHHHHHHHH/rB:;;s1s2s3;s1;s2s5;s3;s7;s7;s8;s9;s10s11;s3;s3;s5;s5;s6;s6;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8985.inp" -scrdir="/scratch/" chk=000299603-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000299603 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 14 12 12 12 12 12 12 12 12 12 12 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 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000270 0.000061 0.046295 0.016949 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.664651e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 644.2429410989 142 332 142 43 43 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 23 23 23 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 0 150.11309999999997 AuxInfo=1/0/N:12,10,11,8,9,6,5,3,7,4,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,9.3,10.3,11.2/rA:23ON2CC3CCC3C3C3C3C3C3HHHHHHHHHHH/rB:;;s1s2s3;s1;s2s5;s3;s7;s7;s8;s9;s10s11;s3;s3;s5;s5;s6;s6;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.333391 0.000000 2.469149 2.516895 0.000000 1.419773 1.304135 1.505686 0.000000 1.502885 2.445929 3.734392 2.325616 0.000000 2.418116 1.503281 3.743050 2.262830 1.566996 0.000000 3.238140 3.411119 1.532020 2.525312 4.466316 4.550328 0.000000 3.999873 3.536344 2.556890 3.120941 4.900664 4.660507 1.418629 0.000000 3.923710 4.685634 2.564577 3.621380 5.275591 5.677372 1.415616 2.442644 0.000000 5.132028 4.857862 3.858602 4.444752 5.989298 5.844283 2.457183 1.412026 2.821984 0.000000 5.075107 5.751494 3.866245 4.811958 6.302016 6.685981 2.457869 2.823661 1.414546 2.444462 0.000000 5.592786 5.826844 4.375387 5.150077 6.617652 6.761768 2.843502 2.451071 2.450437 1.415201 1.413249 0.000000 3.339824 2.657736 1.103865 2.112484 4.420583 4.082545 2.174548 2.848794 3.287627 4.182051 4.495107 4.856714 0.000000 2.590906 3.301955 1.103561 2.133159 4.014256 4.334604 2.173531 3.463471 2.643108 4.629636 4.054846 4.869220 1.789120 0.000000 2.111691 3.186178 4.345215 3.039783 1.102345 2.248430 4.747706 5.043171 5.424894 5.929906 6.259736 6.488829 5.139507 4.666493 0.000000 2.112011 3.215232 4.398143 3.069543 1.101944 2.251155 5.308412 5.889990 6.025146 7.013123 7.129214 7.571873 5.041566 4.460394 1.807483 0.000000 3.170702 2.135982 4.418550 3.001356 2.236523 1.104304 5.428539 5.589162 6.578970 6.831052 7.664746 7.778489 4.586340 4.912684 3.034160 2.436551 0.000000 3.195598 2.137895 4.416777 3.015000 2.234169 1.103826 4.939537 4.751534 6.088148 5.775270 6.919293 6.787793 4.745996 5.144021 2.430618 3.015143 1.785986 0.000000 4.055479 2.962127 2.747214 2.964470 4.705545 4.126938 2.176248 1.096821 3.434429 2.181458 3.920461 3.446315 2.776187 3.812801 4.930662 5.712615 4.978405 4.121969 0.000000 3.927116 5.061071 2.766739 3.850828 5.382944 5.980536 2.176886 3.436984 1.096728 3.918696 2.179288 3.442794 3.540329 2.383096 5.608627 5.963418 6.801116 6.540894 4.340042 0.000000 5.904168 5.338185 4.731759 5.157751 6.577212 6.257744 3.447950 2.175956 3.918052 1.096074 3.438612 2.180243 4.934620 5.596330 6.454693 7.645133 7.226602 6.014186 2.510291 5.014765 0.000000 5.813186 6.732596 4.741200 5.711517 7.074821 7.607609 3.447682 3.919620 2.177991 3.439535 1.095971 2.179532 5.400818 4.735492 6.983552 7.830633 8.583151 7.871336 5.016408 2.505746 4.346954 0.000000 6.604259 6.846370 5.471236 6.213494 7.570275 7.725690 3.939371 3.444464 3.444375 2.182793 2.180834 1.095870 5.930461 5.945003 7.346621 8.537916 8.762965 7.665013 4.352689 4.348785 2.514039 2.513470 0.000000 C10H11NO 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 0 150.11309999999997 AuxInfo=1/0/N:12,10,11,8,9,6,5,3,7,4,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,9.3,10.3,11.2/rA:23ON2CC3CCC3C3C3C3C3C3HHHHHHHHHHH/rB:;;s1s2s3;s1;s2s5;s3;s7;s7;s8;s9;s10s11;s3;s3;s5;s5;s6;s6;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; 2.1883455 0.5062133 0.4763911 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= 4465 NPrTT= 22863 LenC2= 4209 LenP2D= 14710. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 1.07D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 140 140 140 140 140 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -516.765581430712 -516.802464888640 -0.036883457928 -516.878243751493 -0.075778862853 -516.554088787100 0.324154964393 -516.899056381802 -0.344967594702 -516.932588512864 -0.033532131062 -516.932728931205 -0.000140418341 -516.932742554466 -0.000013623261 -516.932748555894 -0.000006001428 -516.932826973952 -0.000078418058 -516.932827035775 -0.000000061824 -516.932827069006 -0.000000033231 -516.932827187318 -0.000000118312 -516.932827189080 -0.000000001762 -516.932827189224 -0.000000000144 -516.932827189248 -0.000000000024 -516.932827189262 -0.000000000014 -516.932827189 17 5.143470127075e+02 -2.492032644855e+03 8.165098638597e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=53089841. IVT= 81028 IEndB= 81028 NGot= 402653184 MDV= 351025376 LenX= 351025376 LenY= 351004771 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= 10153 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 402652808 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=53015680. 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 5.91D-15 1.39D-09 XBig12= 2.17D+02 7.21D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 5.91D-15 1.39D-09 XBig12= 8.60D+01 2.93D+00. 69 vectors produced by pass 2 Test12= 5.91D-15 1.39D-09 XBig12= 2.70D-01 5.38D-02. 69 vectors produced by pass 3 Test12= 5.91D-15 1.39D-09 XBig12= 6.32D-05 8.10D-04. 44 vectors produced by pass 4 Test12= 5.91D-15 1.39D-09 XBig12= 8.18D-09 1.23D-05. 3 vectors produced by pass 5 Test12= 5.91D-15 1.39D-09 XBig12= 7.47D-13 8.74D-08. 2 vectors produced by pass 6 Test12= 5.91D-15 1.39D-09 XBig12= 3.14D-16 2.14D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 325 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 109.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 137.987 5.660 111.329 12.668 0.389 78.603 217.969 19.895 240.501 40.320 8.736 135.037 (Enter /mnt/data/applications/G09/g09/l716.exe) PT763.100S 2018-04-19T18:48:50.000+02:00 -18.79415 -13.99053 -9.98663 -9.95731 -9.93343 -9.91768 -9.91543 -9.90452 -9.90401 -9.90356 -9.90336 -9.90017 -0.98342 -0.82640 -0.77699 -0.72490 -0.68253 -0.67112 -0.63008 -0.57698 -0.54359 -0.53333 -0.49444 -0.45917 -0.44501 -0.43264 -0.41607 -0.40651 -0.39305 -0.37614 -0.37015 -0.36416 -0.35506 -0.34196 -0.31760 -0.31419 -0.30665 -0.29570 -0.29221 -0.22428 -0.22301 -0.21748 -0.20966 -0.03927 -0.03608 -0.01705 0.03202 0.09007 0.09453 0.10176 0.10395 0.11049 0.12353 0.13345 0.13946 0.14124 0.15128 0.15941 0.16403 0.17716 0.18688 0.20010 0.20171 0.22033 0.22849 0.23832 0.24746 0.25304 0.26648 0.27491 0.28592 0.30286 0.30959 0.31973 0.32944 0.34093 0.34364 0.35435 0.36339 0.36659 0.37227 0.37627 0.38961 0.39882 0.40613 0.40967 0.41465 0.43149 0.44166 0.45828 0.47543 0.49467 0.52203 0.53089 0.54339 0.57142 0.57807 0.60776 0.63039 0.64001 0.65635 0.67548 0.71421 0.73909 0.76639 0.79553 0.85093 0.89035 0.90263 0.91398 0.92380 0.93008 0.95452 0.97936 1.00492 1.02189 1.04298 1.05788 1.07106 1.10575 1.14775 1.16389 1.17520 1.24864 1.30215 1.31761 1.35046 1.44224 1.48337 1.73365 22.29039 22.47472 22.49770 22.55168 22.55833 22.59034 22.63957 22.66754 22.67823 22.77866 31.52162 41.52280 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 O N C C C C C C C C C C H H H H H H H H H H H -0.267750 -0.110244 -0.619714 0.231533 -0.311369 -0.484712 0.472940 -0.379438 -0.422675 -0.218087 -0.219010 -0.244671 0.248107 0.229135 0.230511 0.227946 0.235676 0.236243 0.257059 0.231038 0.224863 0.225200 0.227420 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 -0.267750 -0.110244 -0.142472 0.231533 0.147089 -0.012793 0.472940 -0.122380 -0.191637 0.006776 0.006190 -0.017251 0.00000 3.71615291e-01 -1.19846139e-01 -4.82471360e-01 1.37987298e+02 5.66028332e+00 1.11328889e+02 1.26678459e+01 3.88979394e-01 7.86026391e+01 -26.6498 -10.9391 -0.7335 -0.0008 0.0003 0.0006 19.1710 27.3845 63.3957 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 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 14.3613 26.7783 63.3868 106.6138 188.5224 243.2468 289.7377 342.7069 403.5069 463.8798 522.7965 610.3591 623.5516 697.1191 710.9333 713.6637 770.5021 812.1308 817.9400 830.1980 854.5870 880.9558 909.3271 923.0557 940.8408 977.6843 980.4151 990.2922 995.8265 1027.3551 1078.9892 1083.9966 1138.3017 1152.9000 1171.6169 1188.3264 1200.4958 1205.7667 1233.7302 1286.8435 1302.7992 1319.4532 1337.6154 1384.4236 1441.1725 1452.5436 1468.8271 1483.6396 1486.3523 1595.5796 1611.6736 1632.1898 3012.9113 3021.5974 3033.2236 3063.1381 3085.9617 3105.0167 3119.2510 3122.8969 3134.9506 3145.5557 3162.3692 3.8862 3.9950 4.2548 2.3236 4.0885 4.5262 4.9751 1.8853 2.8126 3.4246 5.0882 5.6551 5.5287 3.7189 2.6461 2.3511 2.7292 1.6040 2.0690 4.4570 1.2484 3.9931 6.0870 1.5003 3.8717 1.4167 2.5759 6.1031 1.3390 2.2342 1.6213 1.5943 1.9697 1.1166 1.0562 1.1211 2.5605 1.1068 1.4670 1.3235 1.3997 1.4526 1.4392 7.5258 2.0572 1.1430 1.0956 2.1564 1.1044 6.1924 6.1637 8.4511 1.0584 1.0591 1.0586 1.1073 1.1026 1.1111 1.0848 1.0879 1.0921 1.0965 1.1016 0.0005 0.0017 0.0101 0.0156 0.0856 0.1578 0.2461 0.1305 0.2698 0.4342 0.8194 1.2412 1.2665 1.0648 0.7880 0.7055 0.9546 0.6233 0.8155 1.8099 0.5372 1.8259 2.9655 0.7531 2.0192 0.7978 1.4588 3.5264 0.7823 1.3893 1.1121 1.1037 1.5037 0.8744 0.8542 0.9328 2.1742 0.9481 1.3156 1.2913 1.3997 1.4900 1.5172 8.4985 2.5175 1.4209 1.3927 2.7966 1.4376 9.2885 9.4330 13.2649 5.6609 5.6971 5.7382 6.1213 6.1866 6.3114 6.2188 6.2510 6.3238 6.3920 6.4911 0.5476 0.2662 1.0201 0.1805 4.5007 8.3461 4.0777 5.0353 0.0484 5.2079 11.8031 1.7470 2.5155 1.0407 51.1692 57.0883 15.7309 2.5313 0.9252 25.0031 0.2523 37.0364 45.1781 0.9368 6.7350 1.1117 11.5959 0.2908 0.6249 7.9908 1.3163 7.4208 47.9949 2.6753 0.4473 0.7895 1.1445 0.5636 35.2347 5.2726 2.2474 13.7243 14.9334 0.5291 7.7787 20.0564 1.6796 17.7535 7.4435 2.7588 28.3146 90.1032 40.3629 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