Gaussian 09 GINC-KIMIK2100 CBGUSER 000007015 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 158.13509999999997 0 1 AuxInfo=1/0/N:13,11,12,9,10,6,7,5,8,3,2,4,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:24NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s2;s1s2;s2;s3;s3;s4;s5;s8s9;s6;s7;s11s12;s5;s6;s7;s8;s9;s10;s11;s12;s13;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19115.inp" -scrdir="/scratch/" chk=000007015.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 000007015 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 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 2 0 0 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 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 1 1 2 2 2 3 3 4 5 5 6 6 7 7 8 8 9 9 10 11 11 12 12 13 4 23 24 3 4 5 6 7 8 9 14 11 15 12 16 10 17 10 18 19 13 20 13 21 22 1.4138 1.0104 1.0116 1.4468 1.3967 1.3966 1.3949 1.3948 1.3947 1.3948 1.0877 1.3949 1.0875 1.3949 1.0875 1.3949 1.0871 1.3948 1.0861 1.0861 1.3948 1.086 1.3949 1.0861 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 4 4 23 3 3 4 2 2 6 1 1 2 2 2 9 3 3 11 3 3 12 4 4 10 5 5 10 8 8 9 6 6 13 7 7 13 11 11 12 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 23 24 24 4 5 5 6 7 7 2 8 8 9 14 14 11 15 15 12 16 16 10 17 17 10 18 18 9 19 19 13 20 20 13 21 21 12 22 22 121.0603 119.6079 119.3317 121.3993 118.8564 119.7443 119.9738 120.024 120.0022 121.1061 118.7631 120.1308 120.1247 120.9648 118.9106 120.0022 120.9497 119.0481 119.9997 120.9498 119.0504 119.9991 120.8071 119.1939 120.0046 120.006 119.9894 119.9965 120.0134 119.9901 119.9936 120.013 119.9934 119.9982 120.0105 119.9912 120.004 119.9983 119.9976 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 23 23 24 24 4 4 5 5 3 3 5 5 3 3 4 4 2 2 7 7 2 2 6 6 1 1 2 2 2 2 14 14 3 3 15 15 3 3 16 16 4 4 17 17 5 5 18 18 6 6 20 20 7 7 21 21 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 4 4 4 4 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 2 8 2 8 6 7 6 7 1 8 1 8 9 14 9 14 11 15 11 15 12 16 12 16 10 17 10 17 10 18 10 18 13 20 13 20 13 21 13 21 9 19 9 19 8 19 8 19 12 22 12 22 11 22 11 22 0.0526 -179.9567 179.955 -0.0543 -89.9983 90.0275 90.0015 -89.9727 -0.0097 179.9998 179.9905 0.0 -179.995 0.0004 0.0048 -179.9998 -179.9693 0.0406 0.0049 -179.9853 179.9693 -0.0423 -0.0049 179.9835 -179.9908 0.0091 0.0 179.9999 -0.0095 179.9973 179.9949 0.0017 -0.0096 -179.991 179.9807 -0.0007 0.0096 179.9958 -179.979 0.0072 -0.0047 179.9966 179.9954 -0.0032 0.0095 -179.9919 -179.9973 0.0013 0.0143 -179.9876 179.9958 -0.0062 -0.0143 179.9876 179.9994 0.0014 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 130 144 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5050 NPrTT= 25957 LenC2= 4788 LenP2D= 16880. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 6.42D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 130 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01470 0.01509 0.01509 0.01924 0.01925 0.01951 0.02136 0.02146 0.02146 0.02152 0.02157 0.02157 0.02157 0.02157 0.02157 0.02157 0.02157 0.02157 0.02157 0.02158 0.02172 0.13901 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16005 0.16058 0.16347 0.20719 0.21999 0.22020 0.22325 0.22998 0.23706 0.24807 0.25000 0.25093 0.35072 0.35107 0.35126 0.35210 0.35254 0.35271 0.35273 0.35277 0.35395 0.38623 0.39609 0.42184 0.42258 0.42515 0.43204 0.45267 0.45725 0.45914 0.46413 0.46477 0.46485 0.46491 0.46608 0.47152 0.50737 RFO step: Lambda=-2.02752878D-07. 1 2 0.00061618 0.00000022 0.00000011 0.00000002 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 2.63902 1.92092 1.91840 2.84039 2.70957 2.67212 2.68581 2.68579 2.69330 2.67204 2.07201 2.67231 2.07127 2.67231 2.07126 2.66206 2.07385 2.67358 2.06868 2.07188 2.67275 2.07130 2.67274 2.07130 2.07103 2.09919 2.10728 2.07672 2.09498 2.10992 2.07829 2.10764 2.10768 2.06786 2.09799 2.10551 2.07968 2.12325 2.06606 2.09387 2.10831 2.07754 2.09729 2.10830 2.07755 2.09728 2.10503 2.08269 2.09546 2.07631 2.10094 2.10593 2.10381 2.08355 2.09583 2.09738 2.09100 2.09481 2.09738 2.09099 2.09481 2.08707 2.09805 2.09806 0.00028 -3.14138 3.14126 -0.00039 -1.56788 1.56885 1.57369 -1.57277 -0.00011 3.14155 3.14151 -0.00002 -3.14155 0.00002 0.00002 3.14159 -3.13415 -0.00319 0.01220 -3.14002 3.13415 0.00315 -0.01219 3.13999 -3.14152 0.00005 0.00001 3.14158 -0.00001 3.14158 -3.14158 0.00001 -0.00618 3.13254 -3.13702 0.00169 0.00618 -3.13255 3.13706 -0.00167 0.00000 -3.14159 -3.14157 0.00002 0.00000 3.14159 -3.14159 0.00000 -0.00012 3.13869 -3.13883 -0.00002 0.00012 -3.13869 3.13884 0.00003 -0.00001 -0.00001 0.00002 -0.00009 0.00016 -0.00007 0.00004 0.00004 -0.00012 0.00009 -0.00002 0.00002 -0.00002 0.00002 -0.00002 0.00008 0.00002 -0.00002 0.00000 -0.00003 0.00002 -0.00001 0.00002 -0.00001 -0.00002 0.00005 0.00000 -0.00005 -0.00007 0.00008 -0.00001 -0.00001 -0.00001 0.00001 0.00004 -0.00006 0.00001 -0.00001 0.00004 -0.00003 -0.00001 0.00003 -0.00002 -0.00001 0.00003 -0.00002 0.00000 0.00005 -0.00005 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00002 -0.00002 0.00003 -0.00001 -0.00002 0.00003 -0.00001 0.00003 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 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 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00003 -0.00003 -0.00004 0.00003 0.00001 0.00000 0.00000 0.00000 0.00001 0.00003 -0.00004 0.00001 -0.00003 0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 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 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00002 -0.00002 -0.00001 0.00004 0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00007 -0.00002 0.00005 -0.00022 0.00037 -0.00015 0.00008 0.00009 -0.00026 0.00019 -0.00004 0.00003 -0.00005 0.00003 -0.00005 0.00015 0.00006 -0.00004 -0.00001 -0.00008 0.00005 -0.00001 0.00005 -0.00001 -0.00004 0.00030 0.00001 -0.00031 -0.00030 0.00031 0.00000 -0.00003 -0.00005 0.00008 0.00018 -0.00022 0.00004 -0.00005 0.00023 -0.00018 -0.00003 0.00014 -0.00012 -0.00003 0.00014 -0.00011 -0.00004 0.00029 -0.00026 0.00001 0.00001 -0.00001 0.00005 -0.00016 0.00011 -0.00008 0.00016 -0.00008 -0.00009 0.00017 -0.00008 0.00015 -0.00008 -0.00008 -0.00009 -0.00008 0.00011 0.00012 0.00049 -0.00027 0.00051 -0.00025 0.00004 0.00002 0.00002 0.00000 -0.00003 -0.00002 -0.00001 0.00000 -0.00056 -0.00094 0.00018 -0.00019 0.00056 0.00093 -0.00018 0.00018 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00013 -0.00027 0.00025 0.00010 0.00013 0.00027 -0.00024 -0.00010 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00007 0.00008 0.00021 0.00022 -0.00007 -0.00008 -0.00021 -0.00022 -0.00009 -0.00002 0.00004 -0.00022 0.00039 -0.00017 0.00008 0.00009 -0.00025 0.00019 -0.00004 0.00003 -0.00006 0.00003 -0.00006 0.00014 0.00006 -0.00006 -0.00002 -0.00008 0.00004 -0.00002 0.00005 -0.00002 -0.00005 0.00030 0.00004 -0.00034 -0.00034 0.00034 0.00001 -0.00003 -0.00005 0.00007 0.00019 -0.00019 0.00000 -0.00003 0.00020 -0.00017 -0.00003 0.00012 -0.00009 -0.00003 0.00012 -0.00009 -0.00002 0.00027 -0.00026 -0.00001 0.00002 -0.00001 0.00005 -0.00017 0.00012 -0.00008 0.00017 -0.00009 -0.00008 0.00017 -0.00009 0.00015 -0.00008 -0.00008 -0.00009 -0.00008 0.00011 0.00013 0.00050 -0.00028 0.00052 -0.00026 0.00004 0.00002 0.00002 0.00000 -0.00003 -0.00002 0.00000 0.00000 -0.00060 -0.00095 0.00016 -0.00019 0.00060 0.00095 -0.00016 0.00019 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00012 -0.00025 0.00024 0.00010 0.00012 0.00025 -0.00023 -0.00010 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00007 0.00008 0.00021 0.00021 -0.00007 -0.00008 -0.00020 -0.00021 2.63893 1.92090 1.91844 2.84017 2.70997 2.67195 2.68589 2.68588 2.69305 2.67223 2.07197 2.67234 2.07121 2.67234 2.07121 2.66220 2.07391 2.67352 2.06866 2.07180 2.67279 2.07128 2.67279 2.07128 2.07098 2.09949 2.10732 2.07638 2.09463 2.11026 2.07829 2.10761 2.10763 2.06794 2.09818 2.10533 2.07968 2.12322 2.06626 2.09370 2.10827 2.07767 2.09719 2.10827 2.07767 2.09719 2.10502 2.08297 2.09520 2.07631 2.10096 2.10591 2.10386 2.08339 2.09594 2.09730 2.09116 2.09472 2.09730 2.09116 2.09472 2.08722 2.09798 2.09798 0.00019 -3.14146 3.14137 -0.00027 -1.56738 1.56857 1.57421 -1.57302 -0.00007 3.14157 3.14153 -0.00002 -3.14158 0.00000 0.00002 -3.14159 -3.13475 -0.00414 0.01236 -3.14022 3.13476 0.00410 -0.01236 3.14018 -3.14154 0.00004 0.00000 3.14158 0.00000 3.14158 -3.14158 0.00001 -0.00630 3.13229 -3.13679 0.00180 0.00629 -3.13230 3.13682 -0.00177 0.00001 -3.14159 -3.14157 0.00002 -0.00001 3.14159 3.14159 0.00000 -0.00005 3.13877 -3.13862 0.00019 0.00005 -3.13877 3.13864 -0.00018 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000158 0.000031 0.002939 0.000616 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.126405e-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 1 1 2 2 2 3 3 4 5 5 6 6 7 7 8 8 9 9 10 11 11 12 12 13 4 23 24 3 4 5 6 7 8 9 14 11 15 12 16 10 17 10 18 19 13 20 13 21 22 1.3965 1.0165 1.0152 1.5031 1.4338 1.414 1.4213 1.4213 1.4252 1.414 1.0965 1.4141 1.0961 1.4141 1.0961 1.4087 1.0974 1.4148 1.0947 1.0964 1.4144 1.0961 1.4144 1.0961 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 4 4 23 3 3 4 2 2 6 1 1 2 2 2 9 3 3 11 3 3 12 4 4 10 5 5 10 8 8 9 6 6 13 7 7 13 11 11 12 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 23 24 24 4 5 5 6 7 7 2 8 8 9 14 14 11 15 15 12 16 16 10 17 17 10 18 18 9 19 19 13 20 20 13 21 21 12 22 22 120.2747 120.7382 118.9871 120.0334 120.8896 119.0771 120.7586 120.761 118.4798 120.2063 120.6369 119.1568 121.6535 118.3768 119.9697 120.797 119.0344 120.1658 120.797 119.0348 120.1655 120.6095 119.3295 120.0609 118.9639 120.3753 120.6608 120.5392 119.3789 120.082 120.1709 119.8053 120.0236 120.1711 119.805 120.0237 119.5804 120.2096 120.2097 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 23 23 24 24 4 4 5 5 3 3 5 5 3 3 4 4 2 2 7 7 2 2 6 6 1 1 2 2 2 2 14 14 3 3 15 15 3 3 16 16 4 4 17 17 5 5 18 18 6 6 20 20 7 7 21 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 4 4 4 4 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 2 8 2 8 6 7 6 7 1 8 1 8 9 14 9 14 11 15 11 15 12 16 12 16 10 17 10 17 10 18 10 18 13 20 13 20 13 21 13 21 9 19 9 19 8 19 8 19 12 22 12 22 11 22 11 0.0161 -179.9877 179.9811 -0.0226 -89.8328 89.8884 90.1657 -90.113 -0.0061 179.9976 179.9953 -0.001 -179.9975 0.0014 0.0011 -180.0 -179.5737 -0.1826 0.6988 -179.9101 179.5738 0.1805 -0.6987 179.908 -179.996 0.0031 0.0003 179.9994 -0.0005 179.9993 -179.9993 0.0005 -0.354 179.4812 -179.7382 0.097 0.3538 -179.4819 179.7402 -0.0955 0.0003 -179.9996 -179.9987 0.0014 -0.0002 179.9997 180.0 -0.0001 -0.0068 179.8337 -179.8417 -0.0012 0.0069 -179.8336 179.8423 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 158.13509999999997 AuxInfo=1/0/N:13,11,12,9,10,6,7,5,8,3,2,4,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:24NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s2;s1s2;s2;s3;s3;s4;s5;s8s9;s6;s7;s11s12;s5;s6;s7;s8;s9;s10;s11;s12;s13;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.447433 0.000000 2.880989 1.446791 0.000000 1.413800 1.396704 2.479838 0.000000 3.718009 1.396560 2.448237 2.415915 0.000000 3.516674 2.460747 1.394852 3.335534 3.300818 0.000000 3.517363 2.461290 1.394759 3.336375 3.301204 2.415900 0.000000 2.416970 2.419036 3.753038 1.394720 2.789703 4.583109 4.584027 0.000000 4.203134 2.418923 3.732253 2.789551 1.394820 4.557910 4.558551 2.415911 0.000000 3.698107 2.793245 4.239803 2.415841 2.415969 5.082332 5.083148 1.394866 1.394836 0.000000 4.528449 3.739357 2.415986 4.591826 4.549901 1.394857 2.789753 5.903714 5.871192 6.445772 0.000000 4.528953 3.739676 2.415874 4.592406 4.550150 2.789653 1.394857 5.904403 5.871666 6.446393 2.416000 0.000000 4.957594 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129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.15902 0.83141 0.80835 0.76496 0.98053 0.94522 1.22953 0.21412 0.19275 0.57779 1.17418 0.81381 0.74776 0.38081 0.91585 0.92304 0.83443 -0.14116 -0.08542 0.25130 1.17429 0.81379 0.75485 0.42075 0.93443 0.77501 0.93068 -0.13546 0.24899 -0.16507 1.17439 0.81387 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-68.1195 -69.3158 -75.4180 -1.5691 -0.0030 0.0085 2.8316 1.6353 -4.4669 -1.5691 -0.0030 0.0085 -6.6943 -18.0961 0.0005 22.5251 -5.1081 -0.0029 -20.9449 2.8359 -0.0154 -0.0043 -2240.3810 -443.7842 -306.1829 -6.6351 -0.0196 -19.5539 0.0271 0.0007 0.0215 -499.3977 -471.7592 -170.5118 0.0174 -0.0218 -2.6759 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 158.13509999999997 AuxInfo=1/0/N:13,11,12,9,10,6,7,5,8,3,2,4,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:24NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s2;s1s2;s2;s3;s3;s4;s5;s8s9;s6;s7;s11s12;s5;s6;s7;s8;s9;s10;s11;s12;s13;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.453770 0.000000 2.890282 1.503070 0.000000 1.396507 1.433845 2.544105 0.000000 3.733597 1.414025 2.537905 2.454800 0.000000 3.546432 2.542498 1.421269 3.422276 3.421978 0.000000 3.547180 2.542519 1.421259 3.422731 3.421605 2.442630 0.000000 2.451543 2.465451 3.844340 1.425231 2.815430 4.700015 4.700383 0.000000 4.249818 2.469275 3.845656 2.853314 1.413983 4.702491 4.702257 2.451836 0.000000 3.738131 2.841369 4.344439 2.461773 2.436906 5.216283 5.216364 1.408701 1.414795 0.000000 4.582519 3.843577 2.465326 4.698173 4.695731 1.414124 2.823274 6.039947 6.037524 6.599565 0.000000 4.583098 3.843593 2.465320 4.698507 4.695462 2.823270 1.414128 6.040236 6.037344 6.599631 2.444543 0.000000 5.025806 4.355715 2.852652 5.225551 5.222043 2.451644 2.451647 6.613832 6.609377 7.197072 1.414359 1.414355 0.000000 4.611733 2.162274 2.726252 3.441814 1.096462 3.448702 3.448001 3.911859 2.179573 3.433913 4.542214 4.541684 5.004415 0.000000 3.688849 2.742265 2.175656 3.460768 3.458938 1.096067 3.434437 4.558866 4.561608 5.013121 2.181477 3.919328 3.445301 3.572859 0.000000 3.690109 2.742312 2.175651 3.461566 3.458306 3.434440 1.096066 4.559542 4.561200 5.013281 3.919332 2.181477 3.445299 3.571687 4.337131 0.000000 2.685626 3.458639 4.724667 2.183561 3.912864 5.516303 5.516820 1.097435 3.445265 2.176604 6.811687 6.812108 7.379473 5.009290 5.339881 5.340826 0.000000 5.344509 3.457772 4.719531 3.948002 2.182459 5.512836 5.512452 3.445819 1.094698 2.186233 6.800163 6.799854 7.364404 2.515265 5.337510 5.336830 4.352011 0.000000 4.617265 3.937736 5.440806 3.449969 3.434465 6.287408 6.287503 2.168387 2.181450 1.096389 7.679649 7.679729 8.293448 4.346293 6.020298 6.020485 2.496304 2.522603 0.000000 5.342973 4.718703 3.454736 5.510083 5.506277 2.177617 3.919347 6.805852 6.801411 7.357935 1.096085 3.439325 2.180178 5.317930 2.509718 5.015397 7.539855 7.525121 8.411603 0.000000 5.343849 4.718724 3.454727 5.510584 5.505868 3.919342 2.177617 6.806302 6.801127 7.358038 3.439327 1.096085 2.180175 5.317127 5.015393 2.509711 7.540526 7.524625 8.411730 4.347463 0.000000 6.009017 5.451637 3.948582 6.296954 6.291683 3.445445 3.445449 7.694871 7.687518 8.292983 2.182055 2.182052 1.095941 6.009424 4.351925 4.351923 8.435256 8.415195 9.389364 2.514232 2.514231 0.000000 1.016508 2.655059 2.515241 2.101156 4.057836 3.011940 3.012930 3.372261 4.843745 4.558328 3.823543 3.824324 4.175214 4.761556 3.350073 3.351635 3.698622 5.922979 5.509318 4.589228 4.590377 5.104338 0.000000 1.015173 3.378144 3.904794 2.104762 4.555118 4.493398 4.494381 2.665249 4.846648 4.065730 5.481126 5.481934 5.918061 5.504826 4.546389 4.548097 2.465375 5.927377 4.771531 6.176097 6.177364 6.854630 1.750439 0.000000 1.8765327 0.4924555 0.4535617 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= 150 150 150 150 150 MxSgAt= 24 MxSgA2= 24. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5050 NPrTT= 25957 LenC2= 4780 LenP2D= 16742. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 6.87D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 150 150 150 150 150 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -517.705492461137 -517.789703509412 -0.084211048275 -517.913567527788 -0.123864018376 -517.912027446275 0.001540081513 -517.919315747089 -0.007288300813 -517.919743117189 -0.000427370101 -517.919750492128 -0.000007374938 -517.919755847998 -0.000005355871 -517.919701286939 0.000054561059 -517.919701443480 -0.000000156541 -517.919701558489 -0.000000115009 -517.919701635893 -0.000000077404 -517.919701644895 -0.000000009002 -517.919701645091 -0.000000000196 -517.919701645139 -0.000000000048 -517.919701645119 0.000000000019 -517.919701645 16 5.159276949378e+02 -2.627352688546e+03 8.815891419565e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491756. IVT= 90038 IEndB= 90038 NGot= 2818572288 MDV= 2750871245 LenX= 2750871245 LenY= 2750847700 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.21953008e-01 -6.49582012e-01 -8.43326401e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.004656510 0.011686776 -0.000010068 0.007082577 0.014896607 0.000060221 -0.004483251 -0.003107786 -0.000100749 -0.010341038 -0.037645689 0.000011624 0.004152185 0.006001822 -0.000010569 -0.003936669 -0.001126061 -0.013335085 -0.003916308 -0.001113832 0.013367931 0.018486944 -0.000894897 -0.000003682 0.007934954 0.015498024 0.000008504 0.008207442 -0.002931839 -0.000008497 -0.006369941 0.000160989 -0.009616312 -0.006407684 0.000173448 0.009629557 -0.014043668 -0.000540731 0.000007408 -0.005884559 0.002447721 0.000000873 0.005522968 0.000185704 -0.003129992 0.005523655 0.000187665 0.003148989 0.002057198 -0.006636829 0.000003625 0.002952398 0.005812021 -0.000000736 0.006762746 -0.000205639 -0.000003519 -0.003547417 0.000098514 -0.005909693 -0.003540267 0.000098745 0.005888837 -0.006930439 -0.000153901 -0.000001254 -0.004835473 -0.000034778 0.000001284 0.000897139 -0.002856052 0.000001301 0.037645689 0.007496824 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -517.929164414312 -517.929196793271 -0.000032378959 -517.929190341200 0.000006452071 -517.929198548310 -0.000008207110 -517.929159393447 0.000039154862 -517.929159625139 -0.000000231692 -517.929159560771 0.000000064367 -517.929159692366 -0.000000131594 -517.929159698878 -0.000000006513 -517.929159698978 -0.000000000100 -517.929159699008 -0.000000000030 -517.929159699002 0.000000000005 -517.929159699 12 5.151199378432e+02 -2.602991680011e+03 8.698774464196e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491756. IVT= 90038 IEndB= 90038 NGot= 2818572288 MDV= 2750871245 LenX= 2750871245 LenY= 2750847700 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= 11628 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -13.999262 -9.943773 -9.916174 -9.908668 -9.908385 -9.908220 -9.906257 -9.906242 -9.900694 -9.895206 -9.893903 -9.891642 -9.885102 -0.834667 -0.778364 -0.749774 -0.697775 -0.674453 -0.653560 -0.642717 -0.559939 -0.544747 -0.541382 -0.519047 -0.473829 -0.464375 -0.452723 -0.420822 -0.402964 -0.398050 -0.379859 -0.374767 -0.372885 -0.364593 -0.329293 -0.327353 -0.319438 -0.302614 -0.300912 -0.284561 -0.263035 -0.227702 -0.224377 -0.211923 -0.164512 -0.041131 -0.040217 -0.024329 -0.007316 0.068128 0.092875 0.093980 0.112760 0.117500 0.120121 0.131380 0.140206 0.142250 0.148718 0.154024 0.156772 0.171061 0.202469 0.207828 0.213431 0.213785 0.226283 0.237482 0.258240 0.259999 0.282569 0.286323 0.287600 0.304322 0.311922 0.315603 0.316688 0.339767 0.348211 0.356471 0.358794 0.375301 0.377176 0.382251 0.386719 0.393758 0.397660 0.405472 0.409164 0.412777 0.422168 0.438676 0.444293 0.449594 0.459428 0.464006 0.478032 0.495955 0.499272 0.510008 0.548592 0.564600 0.596795 0.606521 0.615007 0.627318 0.627589 0.640451 0.661208 0.665618 0.678668 0.708904 0.729044 0.739532 0.801489 0.842586 0.884898 0.914128 0.914158 0.921869 0.935336 0.948793 1.002709 1.009008 1.033256 1.059350 1.080160 1.121186 1.128297 1.156309 1.193308 1.202970 1.223242 1.265098 1.288615 1.311906 1.422142 1.489634 1.510951 22.271074 22.438478 22.543888 22.551354 22.588844 22.606213 22.655352 22.667661 22.672432 22.710018 22.776620 22.795358 31.512656 22.046742 15.956752 15.954586 15.956205 15.955547 15.956540 15.954425 15.955559 15.953687 15.956251 15.955115 15.955042 15.956164 1.817597 1.515083 1.554499 1.577484 1.607423 1.656033 1.684161 1.499359 1.451666 1.478067 1.467123 1.084787 1.335223 1.261738 1.401665 1.340729 1.288698 1.413981 1.304443 1.186343 1.258243 1.082020 1.104047 1.283961 1.352740 1.343731 1.493403 1.204104 1.132228 1.209015 1.179903 1.477862 1.351305 1.445721 1.439182 1.550990 1.296741 1.421812 1.387873 1.729430 1.242843 1.205502 1.140555 1.059771 1.175955 1.120270 1.176388 1.284050 1.324034 1.090184 1.768033 0.847364 1.524669 0.908932 1.104912 1.245784 1.122241 1.225042 1.280060 1.432811 1.636430 1.333250 1.338773 1.271653 1.424102 1.410708 2.043631 1.760363 1.494022 1.720816 1.677869 2.303371 1.603139 1.809514 1.859962 1.535446 1.758302 1.692599 2.239991 2.216389 2.148395 2.332636 2.216924 1.581780 1.578876 1.775304 2.237614 1.975135 1.988430 2.054563 1.964744 3.218473 2.405174 2.017825 2.377564 1.941614 1.992900 2.587446 2.849221 2.669981 2.698874 2.589605 2.638618 2.848400 2.973219 2.981036 2.905343 2.954241 3.030648 2.907357 2.970788 3.075957 3.135779 2.723783 2.606585 2.752040 2.532100 2.821034 2.584221 2.906902 2.734663 2.696542 2.662337 3.305452 3.149314 2.964108 57.410485 57.405331 57.409107 57.406676 57.407934 57.402240 57.399936 57.395197 57.393561 57.395666 57.379674 57.383755 80.071051 5.151199378432D+02 PT462.300S 2017-04-14T09:40:56.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 N C C C C C C C C C C C C H H H H H H H H H H H -0.703669 0.185403 0.247751 0.303319 -0.375166 -0.387785 -0.387997 -0.434011 -0.267202 -0.226336 -0.227178 -0.227100 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-1.17284 0.69407 0.50951 -0.00054 -1.08404 0.52916 0.34672 0.29543 0.00038 0.08576 0.08601 -0.00036 -0.45379 -0.72313 0.18301 -0.00208 -0.23105 0.46227 0.10523 -0.44807 -0.00013 0.71146 -0.00173 0.02380 -0.00653 -0.00013 -0.53431 0.00558 0.19644 -0.00011 -0.00003 -0.11089 -0.00004 0.11249 -0.18633 0.04973 0.00010 -0.00073 0.40084 0.00055 -0.13879 -0.19631 0.24798 0.00193 -0.50496 0.33139 -0.24470 0.00020 0.00155 0.32882 -0.21769 -0.00049 0.29132 0.00036 0.43985 0.04253 -0.09752 0.00212 -0.08721 0.49773 0.00221 -0.27985 0.11718 0.88709 0.00060 1.62516 -1.64099 0.96520 0.19577 -0.01420 0.05321 0.43559 0.83675 0.42349 0.72525 -0.00060 -0.49338 -0.06523 -0.22061 0.69700 0.00013 0.07597 0.23086 0.32286 0.67609 0.18936 -0.00040 0.65839 -0.38859 0.00413 -0.03666 0.03452 -0.01883 0.00001 0.01026 -0.05041 -0.05212 0.00005 -0.01403 0.03497 -0.02575 0.00969 -0.01439 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.15902 0.83140 0.80941 0.76251 0.98147 0.95197 1.22380 0.21836 0.18561 0.56664 1.17427 0.81390 0.74253 0.44202 0.88560 0.90653 0.83099 -0.13317 -0.07644 0.25800 1.17438 0.81389 0.75014 0.47807 0.90932 0.76563 0.91537 -0.12468 0.25466 -0.15464 1.17444 0.81394 0.76435 0.36385 0.92449 0.84928 0.78048 -0.13235 -0.03512 0.19282 1.17442 0.81401 0.75412 0.54192 0.92482 0.92461 0.75453 0.07205 0.14730 0.25353 1.17442 0.81401 0.75348 0.54869 0.91914 0.75314 0.93039 0.05361 0.24634 0.17681 1.17442 0.81401 0.75349 0.54869 0.91914 0.75313 0.93040 0.05359 0.24632 0.17684 1.17432 0.81413 0.74373 0.53786 0.89296 0.92644 0.81355 0.08451 0.14985 0.27938 1.17437 0.81422 0.74857 0.51588 0.90660 0.92315 0.78938 0.02133 0.11432 0.26529 1.17443 0.81415 0.75592 0.52565 0.93624 0.91180 0.75155 0.13355 -0.03935 0.24641 1.17442 0.81416 0.75573 0.52099 0.91846 0.75188 0.93162 0.01773 0.24861 0.08816 1.17442 0.81416 0.75573 0.52099 0.91847 0.75188 0.93161 0.01777 0.24860 0.08811 1.17442 0.81418 0.75503 0.53675 0.93801 0.75373 0.90961 0.13948 0.24818 -0.02778 0.51583 0.24561 0.51456 0.23593 0.51456 0.23593 0.51531 0.27152 0.51615 0.26020 0.51671 0.26418 0.51588 0.25746 0.51588 0.25746 0.51586 0.25588 0.49121 0.18175 0.49678 0.20595 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 N C C C C C C C C C C C C H H H H H H H H H H H -0.690187 0.155769 0.217865 0.303832 -0.361305 -0.370034 -0.370021 -0.416731 -0.273118 -0.210357 -0.221752 -0.221748 -0.241587 0.238561 0.249508 0.249504 0.213166 0.223650 0.219109 0.226658 0.226657 0.228254 0.327038 0.297267 0.00000 -3.83618181e-01 -7.20469214e-01 -2.99817382e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9751 -1.8312 -0.0008 2.0747 -68.0760 -69.3488 -75.8572 -1.5999 -0.0007 0.0064 3.0180 1.7452 -4.7632 -1.5999 -0.0007 0.0064 -10.5291 -19.5427 0.0089 23.8915 -4.8015 0.0055 -22.4991 2.5146 0.0000 -0.0085 -2348.0215 -444.9264 -312.8329 -10.5593 -0.0595 -27.3988 -0.0470 -0.0673 -0.0283 -524.2728 -495.9367 -173.1021 0.0137 -0.0312 -5.4603 0 -517.9291597 7.921E-9 6.002E-5 2.2437787,1.2975447,-3.5413234,-1.1895058,-0.0004998,0.004765 C01 [X(C12H11N1)] -0.3836182 -0.7204692 -0.0002998 @ 0.000018797 0.000084626 -0.000005836 -0.000124197 0.000229407 0.000000094 0.000092313 0.000019686 -0.000003665 0.000148147 -0.000100869 0.000001114 -0.000153938 -0.000075739 0.000001314 0.000052324 -0.000035011 -0.000025687 0.000049146 -0.000031918 0.000029413 -0.000200999 -0.000126388 0.000000075 0.000097272 -0.000006506 0.000000843 0.000059899 0.000110273 -0.000000911 -0.000015390 -0.000008323 -0.000067756 -0.000012646 -0.000008072 0.000068976 -0.000003125 0.000005932 -0.000001173 0.000038455 0.000003953 -0.000000188 -0.000029985 0.000015884 0.000006731 -0.000029260 0.000015751 -0.000007186 0.000049781 0.000008958 0.000000155 0.000000525 -0.000003915 -0.000000018 -0.000029304 -0.000019200 0.000000191 -0.000014948 0.000005362 0.000015314 -0.000015261 0.000005236 -0.000015361 0.000016595 -0.000008117 0.000000018 0.000015669 -0.000051619 0.000001483 -0.000009871 -0.000029392 0.000002058 158.13509999999997 AuxInfo=1/0/N:13,11,12,9,10,6,7,5,8,3,2,4,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:24NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s2;s1s2;s2;s3;s3;s4;s5;s8s9;s6;s7;s11s12;s5;s6;s7;s8;s9;s10;s11;s12;s13;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000007015 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C12H11N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 158.13509999999997 0 1 AuxInfo=1/0/N:13,11,12,9,10,6,7,5,8,3,2,4,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:24NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s2;s1s2;s2;s3;s3;s4;s5;s8s9;s6;s7;s11s12;s5;s6;s7;s8;s9;s10;s11;s12;s13;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25767.inp" -scrdir="/scratch/" chk=000007015-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000007015 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 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 2 0 0 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 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| 0.000230 0.000060 0.005232 0.001422 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.329467e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 700.0651284566 152 356 152 45 45 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 158.13509999999997 AuxInfo=1/0/N:13,11,12,9,10,6,7,5,8,3,2,4,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:24NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s2;s1s2;s2;s3;s3;s4;s5;s8s9;s6;s7;s11s12;s5;s6;s7;s8;s9;s10;s11;s12;s13;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.453771 0.000000 2.890281 1.503069 0.000000 1.396508 1.433845 2.544105 0.000000 3.733598 1.414025 2.537905 2.454800 0.000000 3.546432 2.542497 1.421269 3.422275 3.421978 0.000000 3.547180 2.542519 1.421259 3.422731 3.421605 2.442630 0.000000 2.451543 2.465451 3.844340 1.425231 2.815430 4.700015 4.700383 0.000000 4.249818 2.469275 3.845655 2.853313 1.413983 4.702490 4.702256 2.451836 0.000000 3.738132 2.841370 4.344438 2.461773 2.436906 5.216283 5.216363 1.408701 1.414795 0.000000 4.582519 3.843577 2.465326 4.698173 4.695731 1.414124 2.823275 6.039947 6.037523 6.599565 0.000000 4.583098 3.843593 2.465320 4.698506 4.695461 2.823270 1.414128 6.040236 6.037344 6.599631 2.444543 0.000000 5.025806 4.355715 2.852652 5.225552 5.222043 2.451645 2.451648 6.613832 6.609377 7.197072 1.414359 1.414355 0.000000 4.611733 2.162273 2.726252 3.441813 1.096461 3.448701 3.448001 3.911858 2.179573 3.433913 4.542214 4.541684 5.004415 0.000000 3.688848 2.742264 2.175656 3.460768 3.458938 1.096066 3.434437 4.558866 4.561607 5.013120 2.181477 3.919328 3.445301 3.572858 0.000000 3.690109 2.742311 2.175650 3.461566 3.458305 3.434440 1.096065 4.559541 4.561199 5.013280 3.919332 2.181477 3.445300 3.571687 4.337131 0.000000 2.685626 3.458640 4.724667 2.183560 3.912865 5.516302 5.516819 1.097435 3.445265 2.176605 6.811687 6.812108 7.379473 5.009290 5.339881 5.340826 0.000000 5.344509 3.457772 4.719531 3.948002 2.182459 5.512836 5.512452 3.445819 1.094699 2.186233 6.800163 6.799855 7.364405 2.515266 5.337510 5.336830 4.352011 0.000000 4.617266 3.937737 5.440806 3.449969 3.434466 6.287408 6.287503 2.168387 2.181450 1.096390 7.679649 7.679729 8.293449 4.346293 6.020298 6.020485 2.496305 2.522603 0.000000 5.342973 4.718703 3.454736 5.510083 5.506277 2.177618 3.919347 6.805852 6.801411 7.357935 1.096085 3.439325 2.180178 5.317930 2.509718 5.015397 7.539855 7.525122 8.411603 0.000000 5.343850 4.718724 3.454727 5.510584 5.505868 3.919342 2.177617 6.806302 6.801126 7.358037 3.439327 1.096085 2.180175 5.317126 5.015393 2.509711 7.540525 7.524625 8.411730 4.347464 0.000000 6.009016 5.451637 3.948582 6.296954 6.291683 3.445446 3.445448 7.694870 7.687517 8.292983 2.182055 2.182052 1.095940 6.009423 4.351925 4.351922 8.435256 8.415195 9.389364 2.514232 2.514231 0.000000 1.016507 2.655059 2.515240 2.101155 4.057835 3.011940 3.012931 3.372260 4.843744 4.558328 3.823543 3.824324 4.175215 4.761556 3.350073 3.351635 3.698621 5.922978 5.509318 4.589228 4.590378 5.104338 0.000000 1.015173 3.378144 3.904794 2.104763 4.555118 4.493398 4.494381 2.665250 4.846648 4.065730 5.481126 5.481933 5.918062 5.504826 4.546389 4.548096 2.465375 5.927377 4.771532 6.176097 6.177364 6.854630 1.750439 0.000000 C12H11N 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 0 158.13509999999997 AuxInfo=1/0/N:13,11,12,9,10,6,7,5,8,3,2,4,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:24NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s2;s1s2;s2;s3;s3;s4;s5;s8s9;s6;s7;s11s12;s5;s6;s7;s8;s9;s10;s11;s12;s13;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.8765324 0.4924555 0.4535617 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5050 NPrTT= 25957 LenC2= 4780 LenP2D= 16742. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 6.87D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 150 150 150 150 150 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -517.732611941139 -517.806705360088 -0.074093418949 -517.914894361302 -0.108189001214 -517.916605815631 -0.001711454329 -517.928725994526 -0.012120178895 -517.929177817082 -0.000451822556 -517.929192140510 -0.000014323428 -517.929203087516 -0.000010947005 -517.929159019872 0.000044067644 -517.929159056635 -0.000000036764 -517.929159312959 -0.000000256324 -517.929159376358 -0.000000063398 -517.929159390079 -0.000000013722 -517.929159390475 -0.000000000396 -517.929159390546 -0.000000000071 -517.929159390548 -0.000000000002 -517.929159391 16 5.151199388035e+02 -2.602991657303e+03 8.698774306527e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=69491704. IVT= 89986 IEndB= 89986 NGot= 939524096 MDV= 871823105 LenX= 871823105 LenY= 871799560 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523700 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=69408882. 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 6.42D-15 1.33D-09 XBig12= 3.48D+02 9.80D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 6.42D-15 1.33D-09 XBig12= 4.67D+01 1.33D+00. 72 vectors produced by pass 2 Test12= 6.42D-15 1.33D-09 XBig12= 2.48D-01 7.68D-02. 72 vectors produced by pass 3 Test12= 6.42D-15 1.33D-09 XBig12= 6.29D-05 1.08D-03. 53 vectors produced by pass 4 Test12= 6.42D-15 1.33D-09 XBig12= 1.38D-08 2.10D-05. 5 vectors produced by pass 5 Test12= 6.42D-15 1.33D-09 XBig12= 1.65D-12 1.34D-07. 3 vectors produced by pass 6 Test12= 6.42D-15 1.33D-09 XBig12= 7.13D-16 3.70D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 349 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 130.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 183.479 -6.821 111.855 0.006 0.010 96.214 326.188 -19.702 226.791 0.016 0.030 188.694 (Enter /mnt/data/applications/G09/g09/l716.exe) PT974.900S 2017-04-14T09:45:15.000+02:00 -13.99926 -9.94377 -9.91617 -9.90867 -9.90839 -9.90822 -9.90626 -9.90624 -9.90069 -9.89521 -9.89390 -9.89164 -9.88510 -0.83467 -0.77836 -0.74977 -0.69777 -0.67445 -0.65356 -0.64272 -0.55994 -0.54475 -0.54138 -0.51905 -0.47383 -0.46438 -0.45272 -0.42082 -0.40296 -0.39805 -0.37986 -0.37477 -0.37289 -0.36459 -0.32929 -0.32735 -0.31944 -0.30261 -0.30091 -0.28456 -0.26304 -0.22770 -0.22438 -0.21192 -0.16451 -0.04113 -0.04022 -0.02433 -0.00732 0.06813 0.09288 0.09398 0.11276 0.11750 0.12012 0.13138 0.14021 0.14225 0.14872 0.15402 0.15677 0.17106 0.20247 0.20783 0.21343 0.21378 0.22628 0.23748 0.25824 0.26000 0.28257 0.28632 0.28760 0.30432 0.31192 0.31560 0.31669 0.33977 0.34821 0.35647 0.35879 0.37530 0.37718 0.38225 0.38672 0.39376 0.39766 0.40547 0.40916 0.41278 0.42217 0.43867 0.44429 0.44959 0.45943 0.46401 0.47803 0.49595 0.49927 0.51001 0.54859 0.56460 0.59680 0.60652 0.61501 0.62732 0.62759 0.64045 0.66121 0.66562 0.67867 0.70890 0.72905 0.73953 0.80149 0.84259 0.88490 0.91413 0.91416 0.92187 0.93534 0.94879 1.00271 1.00901 1.03326 1.05935 1.08016 1.12119 1.12830 1.15631 1.19331 1.20297 1.22324 1.26510 1.28861 1.31191 1.42214 1.48963 1.51095 22.27107 22.43848 22.54389 22.55135 22.58884 22.60621 22.65535 22.66766 22.67243 22.71002 22.77662 22.79536 31.51266 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 N C C C C C C C C C C C C H H H H H H H H H H H -0.690185 0.155761 0.217860 0.303833 -0.361296 -0.370032 -0.370019 -0.416733 -0.273119 -0.210354 -0.221753 -0.221748 -0.241588 0.238561 0.249508 0.249504 0.213166 0.223650 0.219109 0.226659 0.226657 0.228255 0.327039 0.297266 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 N C C C C C C C C C C C C -0.065881 0.155761 0.217860 0.303833 -0.122735 -0.120523 -0.120515 -0.203567 -0.049469 0.008754 0.004906 0.004909 -0.013333 0.00000 -3.85912737e-01 7.19241636e-01 -6.75136712e-05 1.83478879e+02 -6.82105378e+00 1.11855005e+02 5.65527944e-03 1.03105680e-02 9.62144105e+01 -45.3054 -8.8090 -8.0828 -0.0005 0.0004 0.0004 9.1346 81.5538 82.3361 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -45.2557 81.5531 82.3286 187.8748 249.6286 284.8053 322.4536 348.2791 399.1654 413.8218 433.2885 478.2517 521.1247 558.9179 563.5205 613.4956 614.8462 707.2304 713.3658 741.9234 751.8882 768.7415 828.4237 844.3909 856.9860 923.8414 931.0423 965.0675 977.9931 985.0905 992.0182 996.1071 1010.3043 1035.5005 1044.3837 1073.6154 1131.5122 1170.0812 1171.0056 1184.9966 1256.9176 1290.5553 1306.9128 1317.4605 1364.5821 1380.9054 1426.5604 1443.6708 1475.3993 1503.6845 1580.2033 1583.5473 1606.0756 1617.6263 1631.3823 3112.7475 3121.0096 3127.0353 3127.6510 3137.8924 3140.1761 3148.5728 3162.6976 3163.3227 3557.7696 3702.2747 3.9182 4.3842 4.1209 3.9546 4.2726 5.0891 2.2715 1.4907 2.8082 2.9880 1.0346 3.2862 4.3954 3.8244 4.1664 6.8801 6.1972 1.7276 5.4738 1.8948 1.9102 1.9596 5.0573 1.4826 1.2451 1.3992 1.3695 1.3027 1.3819 6.2773 5.6536 1.3168 1.8389 1.8288 1.9366 1.6064 1.3606 1.0525 1.0534 1.1152 2.4503 1.8736 1.3839 1.9602 6.5713 8.3664 2.1973 2.5378 2.4227 3.2286 5.9699 6.3924 5.0736 2.9682 1.5947 1.0863 1.0843 1.0879 1.0877 1.0944 1.0925 1.0968 1.1006 1.1013 1.0448 1.1040 0.0047 0.0172 0.0165 0.0822 0.1569 0.2432 0.1392 0.1065 0.2636 0.3015 0.1144 0.4429 0.7033 0.7039 0.7795 1.5257 1.3803 0.5091 1.6412 0.6145 0.6363 0.6823 2.0449 0.6228 0.5388 0.7036 0.6994 0.7148 0.7787 3.5890 3.2780 0.7698 1.1059 1.1554 1.2445 1.0910 1.0263 0.8490 0.8510 0.9227 2.2808 1.8386 1.3927 2.0046 7.2094 9.3997 2.6347 3.1164 3.1071 4.3011 8.7830 9.4445 7.7108 4.5762 2.5006 6.2014 6.2231 6.2678 6.2689 6.3487 6.3473 6.4060 6.4864 6.4928 7.7916 8.9155 0.1101 0.5355 0.7794 2.2292 1.4060 0.1884 58.6191 158.8902 0.0045 7.3006 26.9646 5.9610 5.1457 0.0769 8.0203 5.9812 0.0728 53.0158 0.1814 34.3254 61.2503 45.4033 5.8387 2.6773 0.3164 1.3212 1.9022 0.0892 0.0845 2.6394 10.1101 0.2342 12.3846 0.2417 11.4564 9.0088 14.5702 4.8101 0.0207 0.9028 5.8474 1.0913 0.2546 31.5631 0.0132 16.1668 6.7623 21.2898 55.1973 46.9710 1.5647 12.5984 1.7171 13.5629 204.3884 12.9871 1.7382 1.3274 1.0069 42.5264 15.4776 38.3043 46.0696 5.5499 54.1586 31.0347 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.18 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 0.00 0.09 0.00 0.00 -0.14 0.01 0.21 -0.02 -0.01 -0.21 -0.02 0.00 0.00 0.09 0.00 0.00 -0.13 0.00 0.00 -0.02 0.01 0.20 -0.01 -0.01 -0.20 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.22 0.02 0.36 -0.02 -0.02 -0.36 -0.02 0.00 0.00 0.17 0.00 0.00 -0.22 0.00 0.00 -0.01 0.02 0.36 -0.01 -0.02 -0.36 -0.01 0.00 0.00 0.00 0.00 0.00 0.17 0.00 0.00 0.25 0.20 0.13 0.00 -0.01 0.14 0.00 -0.01 0.17 0.00 0.09 0.07 0.00 -0.12 0.08 0.00 -0.02 0.08 0.00 -0.02 0.08 0.00 0.08 -0.05 0.00 -0.13 -0.05 0.00 -0.02 -0.11 0.00 -0.02 -0.13 0.00 -0.03 -0.13 0.00 -0.03 -0.26 0.00 -0.20 0.13 0.00 -0.01 0.14 0.00 -0.02 0.14 0.00 0.16 -0.10 0.00 -0.21 -0.09 0.00 -0.03 -0.20 0.01 -0.02 -0.22 0.00 -0.03 -0.22 0.00 -0.03 -0.45 0.00 0.20 0.22 0.00 0.28 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