Gaussian 09 GINC-KIMIK2027 CBGUSER 000011698 EM64L-G09RevD.01 17-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 181.04226099999994 0 1 AuxInfo=1/0/N:11,12,7,8,9,10,6,5,3,4,2,1/E:(1,2)(3,4)(5,6)(9,10)/CRV:8.1,12.4/rA:26P4OOOO1NCCCCCCHHHHHHHHHHHHHH/rB:;s1;s1;s1;s1;s6;s6;s2s7;s2s8;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-648.inp" -scrdir="/scratch/" chk=000011698.chk nprocshared=4 mem=7GB #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 000011698 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 31 16 16 16 16 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 1 1 2 2 3 4 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 3 4 5 6 9 10 11 12 7 8 9 13 14 10 15 16 17 18 19 20 21 22 23 24 25 26 1.6252 1.6252 1.5049 1.6603 1.4268 1.4267 1.4179 1.4177 1.4691 1.4692 1.5237 1.0969 1.0953 1.5238 1.0949 1.0969 1.0948 1.0968 1.0969 1.0947 1.0928 1.0929 1.0923 1.093 1.0926 1.0929 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 3 3 3 4 4 5 9 1 1 1 1 7 6 6 6 9 9 13 6 6 6 10 10 15 2 2 2 7 7 17 2 2 2 8 8 19 3 3 3 21 21 22 4 4 4 24 24 25 1 1 1 1 1 1 2 3 4 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 4 5 6 5 6 6 10 11 12 7 8 8 9 13 14 13 14 14 10 15 16 15 16 16 7 17 18 17 18 18 8 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 102.7022 111.5453 107.3644 112.2337 106.1195 115.8837 110.5325 120.3869 118.613 116.5865 116.5937 109.7923 111.1274 109.2308 109.9622 109.9515 108.8932 107.6068 111.0971 110.2585 109.2107 108.5556 110.0275 107.6251 110.3918 107.7209 109.5434 109.9136 111.5755 107.579 110.349 109.5599 107.7153 111.6039 109.9145 107.5817 110.3311 108.5006 110.5 108.781 109.9079 108.7725 109.6315 108.6809 110.65 109.0462 109.7683 109.0327 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 5 6 3 5 6 3 3 4 4 5 5 10 10 10 9 9 9 1 1 1 1 1 1 1 1 1 8 8 8 1 1 1 7 7 7 6 6 6 13 13 13 14 14 14 6 6 6 15 15 15 16 16 16 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 3 3 3 4 4 4 6 6 6 6 6 6 9 9 9 10 10 10 11 11 11 12 12 12 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 12 12 12 7 8 7 8 7 8 7 17 18 8 19 20 21 22 23 24 25 26 9 13 14 9 13 14 10 15 16 10 15 16 2 17 18 2 17 18 2 17 18 2 19 20 2 19 20 2 19 20 -51.6335 -172.0319 60.0007 -67.4472 52.4752 179.9962 65.4121 -162.2116 174.692 -52.9317 -59.9966 72.3797 60.007 -179.9758 -63.2401 -60.07 63.1954 179.9401 -57.9075 -176.9877 63.8428 -67.9738 172.9258 53.2362 -170.45 68.068 -49.807 54.1419 -67.3401 174.7848 170.3849 49.9888 -68.0709 -54.2104 -174.6065 67.3337 -57.3137 -176.0022 64.7438 63.7459 -54.9426 -174.1965 -178.5852 62.7263 -56.5277 57.4523 -64.6158 176.1081 178.851 56.7828 -62.4932 -63.6131 174.3188 55.0427 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 138 156 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 26 26 26 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= 5460 NPrTT= 26858 LenC2= 5160 LenP2D= 17138. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 3.72D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00061 0.00368 0.00780 0.01012 0.01344 0.01399 0.01933 0.02532 0.03006 0.03448 0.04431 0.05073 0.05286 0.05662 0.05843 0.06386 0.06462 0.08652 0.08791 0.08942 0.08945 0.09710 0.10220 0.10356 0.10776 0.10811 0.10939 0.11608 0.11688 0.12151 0.13265 0.13713 0.14181 0.15918 0.15994 0.16003 0.16053 0.16391 0.16534 0.16826 0.17443 0.18199 0.21287 0.21678 0.22490 0.25350 0.28659 0.29910 0.33425 0.34025 0.34035 0.34056 0.34189 0.34216 0.34289 0.34302 0.34319 0.34471 0.34478 0.34481 0.34529 0.34555 0.34753 0.35359 0.36014 0.37228 0.40463 0.40703 0.42925 0.44172 0.46884 0.71017 RFO step: Lambda=-1.01936483D-07. 1 2 3 0.00189098 0.00000293 0.00000000 0.00000319 0.00000189 0.00000189 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 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 3.28000 3.28796 3.00326 3.28432 2.78058 2.78487 2.79679 2.80189 2.81338 2.80872 2.90820 2.09842 2.08811 2.90800 2.08335 2.09972 2.08357 2.10142 2.10026 2.08359 2.09015 2.07988 2.08690 2.08734 2.07978 2.08661 1.87178 1.91762 1.78934 1.99674 1.71877 2.14156 1.92412 2.07738 2.04594 2.05786 2.12376 1.97406 1.89167 1.93015 1.91226 1.91206 1.92444 1.89342 1.88823 1.90479 1.93121 1.92419 1.91005 1.90540 1.94005 1.84114 1.91650 1.93674 1.91360 1.91471 1.94384 1.91619 1.83898 1.91147 1.93599 1.91631 1.94043 1.82934 1.92782 1.92900 1.91193 1.92422 1.93446 1.83724 1.91957 1.93187 1.91612 1.92342 -0.76823 -2.94823 1.03164 -1.70494 0.42644 2.72804 1.05121 -2.64764 2.96907 -0.72978 -1.10960 1.47473 1.02539 3.12602 -1.09516 -1.02739 1.09277 -3.12788 -0.88950 -2.97397 1.23691 -0.63141 -2.72085 1.49068 -2.65312 1.53382 -0.55245 0.99976 -1.09649 3.10043 2.67700 0.58308 -1.51391 -0.99759 -3.09152 1.09468 -0.99331 -3.03644 1.12892 1.11419 -0.92894 -3.04676 -3.08638 1.15368 -0.96415 0.99311 -1.12979 3.03546 3.07482 0.95192 -1.16601 -1.11240 3.04789 0.92996 -0.00002 -0.00003 0.00007 0.00010 -0.00001 -0.00002 -0.00002 -0.00003 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00005 0.00001 0.00002 0.00004 0.00000 -0.00002 0.00001 -0.00003 0.00003 -0.00003 0.00002 0.00001 -0.00002 0.00000 0.00001 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00002 0.00001 -0.00001 0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00004 0.00003 -0.00001 -0.00002 0.00003 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00003 -0.00002 -0.00003 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00010 0.00006 0.00016 -0.00009 -0.00008 -0.00006 0.00005 0.00021 0.00007 -0.00003 -0.00003 0.00002 -0.00004 0.00001 -0.00001 0.00001 -0.00001 0.00003 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00004 -0.00004 -0.00038 0.00015 0.00002 0.00034 0.00007 -0.00028 0.00004 -0.00013 0.00024 -0.00026 -0.00020 -0.00002 -0.00004 0.00009 -0.00001 0.00010 -0.00016 0.00002 -0.00013 -0.00008 0.00002 -0.00004 0.00016 0.00007 0.00009 0.00006 -0.00001 0.00006 -0.00021 0.00002 0.00010 0.00008 -0.00001 -0.00002 -0.00010 -0.00006 -0.00003 -0.00002 0.00004 -0.00002 -0.00003 0.00006 0.00004 0.00009 -0.00013 -0.00007 0.00009 -0.00002 0.00053 0.00026 0.00050 -0.00005 0.00009 0.00000 0.00087 -0.00005 0.00050 -0.00042 0.00084 -0.00008 -0.00018 -0.00003 0.00003 0.00005 0.00015 0.00011 -0.00168 -0.00164 -0.00172 0.00230 0.00231 0.00236 -0.00085 -0.00100 -0.00107 0.00005 -0.00010 -0.00018 0.00082 0.00098 0.00094 -0.00012 0.00005 0.00001 0.00013 -0.00004 0.00004 0.00027 0.00010 0.00018 0.00026 0.00009 0.00017 0.00010 -0.00006 0.00009 -0.00011 -0.00026 -0.00011 0.00005 -0.00011 0.00005 0.00000 -0.00006 0.00005 0.00016 0.00001 -0.00003 0.00001 -0.00004 -0.00009 0.00003 0.00005 0.00000 -0.00002 0.00004 0.00000 -0.00002 -0.00003 0.00002 -0.00003 0.00003 0.00000 -0.00001 0.00000 0.00002 0.00001 -0.00003 -0.00021 0.00001 0.00005 0.00007 -0.00003 0.00007 0.00003 -0.00014 0.00000 -0.00017 0.00001 0.00000 -0.00018 -0.00005 -0.00008 0.00019 0.00006 0.00006 0.00006 0.00002 0.00004 -0.00003 -0.00008 -0.00002 0.00000 -0.00008 0.00005 -0.00005 0.00008 0.00000 -0.00004 -0.00009 0.00003 -0.00009 0.00015 0.00005 -0.00004 0.00000 0.00007 0.00000 -0.00003 0.00001 -0.00008 0.00032 -0.00020 -0.00021 0.00015 0.00001 0.00037 0.00042 0.00030 -0.00087 -0.00096 -0.00086 0.00072 0.00042 0.00050 0.00020 0.00061 0.00031 0.00015 0.00004 0.00002 0.00017 -0.00004 -0.00001 -0.00187 -0.00185 -0.00189 0.00228 0.00238 0.00229 -0.00005 -0.00015 -0.00014 0.00022 0.00012 0.00013 0.00026 0.00024 0.00023 -0.00008 -0.00010 -0.00011 -0.00027 -0.00013 -0.00015 -0.00032 -0.00019 -0.00021 -0.00010 0.00004 0.00002 -0.00020 0.00000 -0.00009 -0.00015 0.00006 -0.00004 -0.00025 -0.00004 -0.00014 -0.00004 0.00005 0.00011 0.00031 -0.00009 -0.00011 -0.00005 0.00001 0.00011 0.00011 0.00001 -0.00003 0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00005 -0.00007 -0.00058 0.00016 0.00007 0.00041 0.00004 -0.00021 0.00007 -0.00027 0.00024 -0.00041 -0.00018 -0.00002 -0.00023 0.00004 -0.00009 0.00029 -0.00010 0.00008 -0.00007 -0.00006 0.00006 -0.00006 0.00008 0.00004 0.00009 -0.00002 0.00004 0.00000 -0.00014 0.00002 0.00006 -0.00001 0.00003 -0.00011 0.00005 -0.00001 -0.00007 -0.00002 0.00011 -0.00001 -0.00007 0.00007 -0.00004 0.00041 -0.00033 -0.00028 0.00025 -0.00001 0.00091 0.00068 0.00080 -0.00091 -0.00087 -0.00086 0.00159 0.00037 0.00100 -0.00022 0.00146 0.00023 -0.00003 0.00001 0.00005 0.00021 0.00011 0.00010 -0.00355 -0.00349 -0.00361 0.00458 0.00470 0.00465 -0.00090 -0.00114 -0.00121 0.00026 0.00002 -0.00005 0.00108 0.00123 0.00118 -0.00020 -0.00005 -0.00010 -0.00013 -0.00017 -0.00011 -0.00005 -0.00009 -0.00002 0.00017 0.00013 0.00019 -0.00011 -0.00006 0.00000 -0.00025 -0.00021 -0.00015 -0.00019 -0.00015 -0.00009 3.27996 3.28801 3.00337 3.28463 2.78049 2.78476 2.79674 2.80190 2.81349 2.80883 2.90822 2.09839 2.08812 2.90799 2.08336 2.09970 2.08356 2.10143 2.10025 2.08360 2.09015 2.07986 2.08690 2.08734 2.07983 2.08654 1.87120 1.91778 1.78940 1.99715 1.71881 2.14135 1.92420 2.07711 2.04619 2.05745 2.12358 1.97404 1.89144 1.93020 1.91218 1.91235 1.92435 1.89349 1.88816 1.90473 1.93128 1.92413 1.91013 1.90545 1.94014 1.84112 1.91654 1.93674 1.91347 1.91473 1.94391 1.91618 1.83900 1.91135 1.93604 1.91630 1.94036 1.82933 1.92793 1.92899 1.91186 1.92429 1.93442 1.83765 1.91924 1.93158 1.91637 1.92341 -0.76732 -2.94755 1.03244 -1.70585 0.42557 2.72718 1.05280 -2.64727 2.97008 -0.72999 -1.10815 1.47496 1.02535 3.12603 -1.09511 -1.02717 1.09287 -3.12778 -0.89305 -2.97745 1.23329 -0.62683 -2.71615 1.49533 -2.65402 1.53268 -0.55365 1.00002 -1.09647 3.10038 2.67808 0.58431 -1.51274 -0.99779 -3.09157 1.09457 -0.99344 -3.03661 1.12881 1.11414 -0.92902 -3.04679 -3.08621 1.15381 -0.96395 0.99300 -1.12985 3.03546 3.07456 0.95171 -1.16616 -1.11259 3.04774 0.92987 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000103 0.000017 0.008726 0.001891 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.856085e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 1 1 2 2 3 4 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 3 4 5 6 9 10 11 12 7 8 9 13 14 10 15 16 17 18 19 20 21 22 23 24 25 26 1.7357 1.7399 1.5893 1.738 1.4714 1.4737 1.48 1.4827 1.4888 1.4863 1.539 1.1104 1.105 1.5388 1.1025 1.1111 1.1026 1.112 1.1114 1.1026 1.1061 1.1006 1.1043 1.1046 1.1006 1.1042 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 3 3 3 4 4 5 9 1 1 1 1 7 6 6 6 9 9 13 6 6 6 10 10 15 2 2 2 7 7 17 2 2 2 8 8 19 3 3 3 21 21 22 4 4 4 24 24 25 1 1 1 1 1 1 2 3 4 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 4 5 6 5 6 6 10 11 12 7 8 8 9 13 14 13 14 14 10 15 16 15 16 16 7 17 18 17 18 18 8 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 107.245 109.8717 102.5214 114.4047 98.4782 122.7023 110.2442 119.025 117.224 117.9065 121.6826 113.1054 108.3844 110.5897 109.5646 109.553 110.2625 108.4848 108.1876 109.1364 110.6504 110.2479 109.4379 109.1716 111.1564 105.4894 109.8071 110.9668 109.6413 109.7048 111.3741 109.7895 105.3656 109.5189 110.9242 109.7967 111.1787 104.8137 110.456 110.5235 109.5456 110.2497 110.8362 105.2662 109.9833 110.6877 109.7859 110.204 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 5 6 3 5 6 3 3 4 4 5 5 10 10 10 9 9 9 1 1 1 1 1 1 1 1 1 8 8 8 1 1 1 7 7 7 6 6 6 13 13 13 14 14 14 6 6 6 15 15 15 16 16 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 3 3 3 4 4 4 6 6 6 6 6 6 9 9 9 10 10 10 11 11 11 12 12 12 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 12 12 12 7 8 7 8 7 8 7 17 18 8 19 20 21 22 23 24 25 26 9 13 14 9 13 14 10 15 16 10 15 16 2 17 18 2 17 18 2 17 18 2 19 20 2 19 20 2 19 -44.0162 -168.9209 59.1086 -97.6859 24.433 156.3051 60.23 -151.6986 170.1155 -41.8131 -63.5756 84.4958 58.7503 179.1079 -62.7478 -58.8648 62.6108 -179.2145 -50.9643 -170.3957 70.8696 -36.1773 -155.893 85.4097 -152.0124 87.8816 -31.6529 57.2818 -62.8241 177.6413 153.3809 33.408 -86.7409 -57.1578 -177.1308 62.7203 -56.9124 -173.975 64.6825 63.8384 -53.2242 -174.5666 -176.8365 66.1009 -55.2415 56.9008 -64.7323 173.9193 176.1742 54.5411 -66.8073 -63.7357 174.6312 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 181.04226099999994 AuxInfo=1/0/N:11,12,7,8,9,10,6,5,3,4,2,1/E:(1,2)(3,4)(5,6)(9,10)/CRV:8.1,12.4/rA:26P4OOOO1NCCCCCCHHHHHHHHHHHHHH/rB:;s1;s1;s1;s1;s6;s6;s2s7;s2s8;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.477623 0.000000 1.625172 5.353300 0.000000 1.625210 5.283295 2.538508 0.000000 1.504878 5.087074 2.588848 2.599391 0.000000 1.660291 2.862043 2.647325 2.626063 2.683781 0.000000 2.664212 2.423277 3.208086 3.989457 3.260235 1.469087 0.000000 2.664374 2.422673 3.983624 3.059304 3.366348 1.469159 2.403812 0.000000 4.001440 1.426752 4.491120 5.068608 4.716959 2.468515 1.523705 2.821043 0.000000 4.001231 1.426682 5.060088 4.391955 4.789348 2.468207 2.821192 1.523802 2.344976 0.000000 2.642481 5.656844 1.417867 2.981769 3.902220 3.181591 3.808260 4.451540 4.746498 5.263176 0.000000 2.618764 6.675243 3.103603 1.417690 3.103980 3.963447 5.229813 4.416648 6.417130 5.789699 3.558788 0.000000 2.958214 2.714471 3.719648 4.384395 3.019142 2.103094 1.096919 2.701738 2.159986 3.258373 4.598120 5.523179 0.000000 2.824759 3.358043 2.779411 4.260160 3.455184 2.111084 1.095328 3.359076 2.145287 3.799701 3.328599 5.361344 1.769134 0.000000 2.830968 3.354455 4.183972 2.596179 3.633880 2.114558 3.360910 1.094950 3.799187 2.140746 4.516304 3.886242 3.712291 4.197598 0.000000 2.958132 2.713825 4.440459 3.507900 3.139331 2.102903 2.701411 1.096921 3.257421 2.161038 5.171666 4.714793 2.535669 3.710207 1.769036 0.000000 4.811307 2.045734 5.168777 6.027709 5.339853 3.411377 2.157903 3.803181 1.094777 3.281517 5.485065 7.331695 2.461771 2.494798 4.830400 4.050370 0.000000 4.289222 2.070171 4.524003 5.171154 5.272772 2.785701 2.180322 3.251044 1.096820 2.621547 4.441866 6.521399 3.080936 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2.777691 2.178377 3.322001 4.732201 5.788217 0.000000 2.803801 3.437131 2.679197 4.298628 3.518571 2.130540 1.104980 3.429435 2.183394 3.873987 3.301257 5.532630 1.797806 0.000000 2.884601 3.438739 4.236484 2.416062 3.903001 2.121054 3.423918 1.102462 3.873344 2.181225 4.471232 3.555697 3.781924 4.239437 0.000000 3.298959 2.773094 4.736839 3.672160 3.849593 2.146755 2.777491 1.111125 3.326623 2.177309 5.296702 4.741192 2.610859 3.784285 1.804045 0.000000 4.898554 2.060893 5.003937 5.993158 5.752405 3.423983 2.190524 3.877030 1.102579 3.340337 5.104408 7.401448 2.485680 2.575740 4.906954 4.114883 0.000000 4.144542 2.123811 4.038641 4.899031 5.397940 2.739099 2.180702 3.308026 1.112025 2.691183 3.719592 6.368088 3.097132 2.490475 4.087812 4.011974 1.810827 0.000000 4.174252 2.125097 4.755649 4.071633 5.546633 2.732188 3.300810 2.178566 2.690094 1.111408 4.379554 5.477091 4.006302 4.089381 2.482355 3.094991 3.674565 2.484856 0.000000 4.945316 2.061204 5.960430 4.866765 5.987574 3.419070 3.870600 2.189896 3.338707 1.102586 5.911087 6.114201 4.109874 4.906557 2.578136 2.483780 4.112738 3.673793 1.811349 0.000000 2.967040 4.337653 2.143957 3.338388 4.447702 2.765152 3.221363 3.809054 3.459879 3.997021 1.106058 4.613876 4.301315 2.992001 3.991164 4.780720 4.304510 2.745060 3.412514 5.035517 0.000000 3.660413 5.925777 2.057842 4.241467 4.779231 4.092582 4.320425 5.368791 4.804051 5.740180 1.100623 5.158546 5.299101 3.650254 5.530374 6.227258 5.427638 4.137194 5.220607 6.802862 1.813373 0.000000 3.111035 5.900696 2.133628 2.928193 4.409630 3.766089 4.590200 4.739206 5.142689 5.271095 1.104338 3.733961 5.552851 4.287934 4.546874 5.684437 6.026649 4.526298 4.674164 6.214230 1.805609 1.808951 0.000000 2.831631 6.854412 3.981520 2.140922 2.617869 4.195130 5.443286 4.486559 6.649140 5.911484 4.818643 1.104571 5.670986 5.603688 3.894248 4.710542 7.578132 6.778841 6.032984 6.456831 5.250895 5.707966 4.513268 0.000000 3.621709 6.890881 4.644186 2.066149 4.076736 4.566536 6.015569 4.509189 6.904949 5.677107 4.966981 1.100571 6.430220 6.325079 3.590890 4.969158 7.950706 6.858072 5.578694 6.078333 5.225150 5.957188 4.374342 1.813907 0.000000 3.204369 7.291695 3.636297 2.129932 3.588700 4.618898 5.897456 5.116037 6.932000 6.297513 4.028794 1.104186 6.422917 5.882592 4.456583 5.676851 7.912183 6.768020 6.094914 6.953376 4.640570 4.832097 3.381980 1.806937 1.808281 0.000000 1.2519906 0.5461871 0.4902860 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= 155 155 155 155 155 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 5460 NPrTT= 26858 LenC2= 5155 LenP2D= 17018. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 4.04D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 154 154 155 155 155 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -932.641009963296 -932.499768983806 0.141240979489 -932.853787120834 -0.354018137028 -932.992856339604 -0.139069218769 -933.035209865613 -0.042353526009 -933.037162997639 -0.001953132026 -933.037543569948 -0.000380572309 -933.037598352250 -0.000054782303 -933.037603156661 -0.000004804410 -933.037648651250 -0.000045494590 -933.037648185935 0.000000465315 -933.037648926709 -0.000000740774 -933.037648957901 -0.000000031192 -933.037648977279 -0.000000019378 -933.037648977875 -0.000000000596 -933.037648977919 -0.000000000044 -933.037648977918 0.000000000001 -933.037648978 17 9.307068243044e+02 -4.112825680271e+03 1.291389782426e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016731. IVT= 93482 IEndB= 93482 NGot= 939524096 MDV= 864442234 LenX= 864442234 LenY= 864417457 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.05091379e-01 -3.37714384e-01 1.73617484e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 15 8 8 8 8 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.008625983 -0.001099729 0.001326111 0.031293363 0.006134219 -0.011017754 -0.016845396 -0.043223274 -0.014924543 0.013981855 0.028749521 0.049544429 -0.015835268 0.018250628 -0.084983332 0.034098958 0.000132472 0.028395456 -0.002649055 -0.016036809 -0.004061428 -0.002313023 0.014235918 0.010637627 -0.005352058 -0.010585098 -0.003384711 -0.007339139 0.010302997 0.003890859 -0.001554681 -0.014650761 0.022100649 -0.023658877 0.010060575 -0.003142078 0.003919954 0.001754213 -0.009177113 -0.004015578 -0.005895379 -0.000699319 -0.005368027 0.002573609 0.003086653 0.004409402 0.005339783 -0.008106740 0.003770690 -0.001081167 -0.004506378 -0.004963284 -0.004795046 0.009345769 -0.005237697 -0.003451160 0.009580308 0.003595523 0.004344960 -0.002275699 0.007371654 0.000260866 0.006838946 -0.002613807 -0.004775499 -0.002952934 -0.003375217 0.004651787 0.007948563 -0.004329236 0.002810436 -0.007118138 0.001372430 0.002845696 0.005470588 -0.006989471 -0.006853757 -0.001815790 0.084983332 0.016113065 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -933.076249930405 -933.076338381994 -0.000088451589 -933.076332895985 0.000005486009 -933.076338744598 -0.000005848613 -933.076306634169 0.000032110429 -933.076306875917 -0.000000241748 -933.076306723455 0.000000152461 -933.076306976651 -0.000000253196 -933.076306991984 -0.000000015333 -933.076306992157 -0.000000000173 -933.076306992185 -0.000000000028 -933.076306992179 0.000000000005 -933.076306992 12 9.292514374299e+02 -4.055025654799e+03 1.263699639916e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016731. IVT= 93482 IEndB= 93482 NGot= 939524096 MDV= 864442234 LenX= 864442234 LenY= 864417457 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= 12246 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 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 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 -76.505422 -18.797489 -18.791468 -18.768999 -18.741249 -14.028793 -9.953681 -9.952980 -9.952169 -9.950541 -9.944081 -9.940974 -6.475008 -4.692139 -4.690774 -4.690377 -0.970034 -0.942758 -0.931693 -0.877456 -0.847239 -0.714903 -0.670128 -0.635660 -0.630029 -0.601842 -0.552796 -0.509602 -0.476666 -0.465239 -0.434401 -0.430636 -0.423459 -0.413455 -0.409136 -0.401404 -0.399645 -0.387816 -0.385333 -0.366113 -0.353609 -0.331923 -0.328869 -0.315791 -0.293042 -0.269795 -0.263044 -0.253217 -0.242554 -0.240374 -0.223290 -0.198989 -0.046962 0.001198 0.027191 0.048750 0.067064 0.069661 0.076535 0.087931 0.093199 0.103685 0.116943 0.122975 0.128735 0.135241 0.137819 0.147830 0.160699 0.165077 0.170557 0.173067 0.179968 0.184947 0.190672 0.200309 0.205847 0.209932 0.235280 0.240255 0.246324 0.256175 0.272441 0.287676 0.295418 0.311822 0.322801 0.330752 0.340815 0.346327 0.366299 0.374819 0.386796 0.395887 0.452878 0.465421 0.477508 0.526791 0.537755 0.558749 0.597540 0.648115 0.654021 0.683807 0.702364 0.717188 0.758019 0.794805 0.808961 0.822552 0.826257 0.866445 0.869796 0.890491 0.905326 0.920286 0.926505 0.953981 0.972030 0.994812 1.013210 1.024892 1.047751 1.076400 1.082946 1.088926 1.094969 1.110759 1.120021 1.139589 1.153252 1.174027 1.195131 1.230782 1.354605 1.464857 1.510057 1.552066 1.692425 1.717523 4.671160 4.702929 4.754296 6.248824 22.447155 22.483874 22.509577 22.534320 22.584781 22.633679 31.473331 41.435976 41.487941 41.513948 41.535322 166.611584 106.133348 29.118247 29.117941 29.118314 29.118746 22.048526 15.959384 15.959013 15.958651 15.958674 15.958142 15.958091 15.608687 14.674875 14.673431 14.675619 2.460328 2.394415 2.669073 2.743748 2.083559 1.505295 1.844132 1.661881 1.731025 1.584512 1.800912 1.528404 1.503515 1.741103 1.282184 1.139887 1.535075 1.476677 1.244221 1.205178 1.260921 1.290813 1.758266 1.219669 2.102797 1.345498 1.329108 1.994156 2.160847 2.104732 2.094689 2.228346 2.099649 2.275878 2.165530 2.020005 3.230735 2.551842 2.373557 2.003662 2.140459 1.857913 1.433080 1.538282 1.568464 1.512082 1.425659 1.424238 1.304450 1.160757 1.567793 1.469511 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7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 0.74225 1.22731 0.95419 1.02681 1.03863 0.21975 1.83040 1.82752 1.83099 0.16546 0.16622 0.16453 0.56717 0.52716 0.57953 0.28182 0.30237 0.15527 1.13243 0.85934 0.95055 0.90138 1.12747 0.99664 1.27587 0.37837 0.19780 0.42805 1.13246 0.85934 0.94134 0.95200 1.29104 1.06090 1.04018 0.51934 0.38239 0.31473 1.13243 0.85940 0.93710 0.95478 1.06987 1.16975 1.15831 0.34093 0.43459 0.47639 1.13273 0.85902 0.96795 1.00446 1.16238 1.17431 0.97287 0.46894 0.48404 0.36496 1.15930 0.83111 0.80427 0.82375 0.89953 0.97273 1.17073 0.22362 0.21665 0.46384 1.17433 0.81424 0.73490 0.60639 0.84984 0.88458 0.89809 0.06304 0.15705 0.13444 1.17433 0.81423 0.73560 0.61025 0.89593 0.80465 0.93245 0.08824 0.09268 0.15719 1.17442 0.81416 0.74611 0.60059 0.88806 0.76781 0.92840 0.12725 0.08647 0.15493 1.17442 0.81416 0.74646 0.59922 0.83616 0.86847 0.87929 0.10155 0.14251 0.12897 1.17438 0.81434 0.74974 0.67278 0.96746 0.94845 0.70673 0.19154 0.19443 0.06398 1.17438 0.81440 0.74938 0.67646 0.72975 0.90901 0.98418 0.07516 0.17441 0.19679 0.51073 0.24683 0.51015 0.25257 0.50841 0.24383 0.51115 0.26198 0.51472 0.26051 0.51230 0.30046 0.51185 0.29362 0.51486 0.26339 0.51051 0.26100 0.51158 0.24931 0.51211 0.25295 0.50721 0.23449 0.51232 0.25319 0.51313 0.25554 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 P O O O O N C C C C C C H H H H H H H H H H H H H H 1.392614 -0.247893 -0.493717 -0.533554 -0.591661 -0.565523 -0.316885 -0.305556 -0.288197 -0.291205 -0.483840 -0.483907 0.242439 0.237285 0.247760 0.226869 0.224768 0.187243 0.194538 0.221747 0.228491 0.239108 0.234947 0.258302 0.234490 0.231337 0.00000 2.15498474e-02 1.16347548e-01 1.49526911e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0548 0.2957 3.8006 3.8125 -85.0662 -71.3942 -85.6544 -6.1331 -10.3719 -1.6489 -4.3613 9.3107 -4.9494 -6.1331 -10.3719 -1.6489 -22.3962 17.0895 27.1696 17.4071 17.7171 19.4971 33.5022 -0.9796 12.7210 9.8047 -2093.0362 -712.5368 -513.0726 -56.3581 -118.5464 23.9502 -12.9527 -89.3123 -3.0656 -406.5083 -437.7138 -192.3323 7.1374 -32.8158 20.5901 0 -933.076307 6.876E-9 2.761E-5 -3.2424885,6.922271,-3.6797826,-4.5598297,-7.7112579,-1.2259177 C01 [X(C6H14N1O4P1)] 0.0215498 0.1163475 1.4952691 @ -0.000107816 0.000031067 0.000022838 -0.000019815 -0.000009102 0.000018004 0.000045489 0.000007168 0.000020000 -0.000032836 -0.000056700 -0.000010506 -0.000003114 -0.000008613 -0.000075904 0.000121918 -0.000001407 0.000067021 0.000002997 0.000006479 -0.000072906 -0.000004623 0.000008927 0.000001775 0.000004712 0.000000706 0.000019360 0.000012890 -0.000005271 0.000008597 -0.000041879 0.000014222 -0.000030154 0.000033650 -0.000014973 0.000006673 -0.000009313 0.000002279 0.000009704 -0.000000028 0.000001600 0.000004414 0.000004044 -0.000004566 0.000009790 0.000002253 -0.000002980 0.000016175 -0.000001260 0.000004094 0.000007282 -0.000007892 -0.000003233 -0.000001436 -0.000004352 -0.000006403 -0.000002904 0.000006228 -0.000007682 0.000012670 -0.000005021 -0.000013405 -0.000009162 -0.000016870 0.000005952 -0.000007644 0.000009812 0.000009375 -0.000002203 0.000008392 0.000017245 0.000001775 -0.000008556 0.000012654 -0.000013368 0.000010991 0.000012567 0.000000108 181.04226099999994 AuxInfo=1/0/N:11,12,7,8,9,10,6,5,3,4,2,1/E:(1,2)(3,4)(5,6)(9,10)/CRV:8.1,12.4/rA:26P4OOOO1NCCCCCCHHHHHHHHHHHHHH/rB:;s1;s1;s1;s1;s6;s6;s2s7;s2s8;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2154 CBGUSER 000011698 EM64L-G09RevD.01 17-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C6H14NO4P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 181.04226099999994 0 1 AuxInfo=1/0/N:11,12,7,8,9,10,6,5,3,4,2,1/E:(1,2)(3,4)(5,6)(9,10)/CRV:8.1,12.4/rA:26P4OOOO1NCCCCCCHHHHHHHHHHHHHH/rB:;s1;s1;s1;s1;s6;s6;s2s7;s2s8;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26357.inp" -scrdir="/scratch/" chk=000011698-Freq.chk nprocshared=12 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000011698 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 31 16 16 16 16 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000268 0.000060 0.067809 0.028861 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.087857e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 928.9982173681 156 356 156 52 52 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 26 26 26 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 181.04226099999994 AuxInfo=1/0/N:11,12,7,8,9,10,6,5,3,4,2,1/E:(1,2)(3,4)(5,6)(9,10)/CRV:8.1,12.4/rA:26P4OOOO1NCCCCCCHHHHHHHHHHHHHH/rB:;s1;s1;s1;s1;s6;s6;s2s7;s2s8;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.602871 0.000000 1.735700 5.238210 0.000000 1.739917 5.187608 2.798314 0.000000 1.589254 5.615559 2.722807 2.799654 0.000000 1.737985 2.865597 2.709480 2.634305 2.920770 0.000000 2.767503 2.483546 3.207870 4.049262 3.577704 1.488776 0.000000 2.818361 2.488538 4.077406 3.003009 3.803883 1.486312 2.482394 0.000000 4.027865 1.471418 4.261645 4.966414 5.055810 2.455618 1.538956 2.895486 0.000000 4.059796 1.473689 4.930504 4.179259 5.212170 2.450505 2.889282 1.538847 2.416086 0.000000 2.774129 5.258506 1.479996 3.187716 4.082768 3.211074 3.742415 4.401773 4.310217 4.877329 0.000000 2.754274 6.596475 3.697556 1.482696 3.132582 3.999571 5.364138 4.274655 6.401443 5.544325 4.216038 0.000000 3.251490 2.770102 3.969929 4.607695 3.612245 2.147625 1.110437 2.777691 2.178377 3.322001 4.732202 5.788217 0.000000 2.803801 3.437130 2.679198 4.298629 3.518571 2.130539 1.104979 3.429435 2.183394 3.873987 3.301258 5.532629 1.797805 0.000000 2.884601 3.438740 4.236484 2.416062 3.903000 2.121055 3.423919 1.102462 3.873345 2.181225 4.471233 3.555696 3.781924 4.239437 0.000000 3.298959 2.773093 4.736840 3.672160 3.849594 2.146755 2.777492 1.111125 3.326624 2.177309 5.296703 4.741192 2.610860 3.784285 1.804046 0.000000 4.898553 2.060893 5.003937 5.993158 5.752405 3.423983 2.190525 3.877030 1.102578 3.340337 5.104408 7.401447 2.485680 2.575740 4.906955 4.114883 0.000000 4.144542 2.123811 4.038642 4.899031 5.397940 2.739099 2.180702 3.308027 1.112025 2.691184 3.719593 6.368088 3.097131 2.490475 4.087812 4.011974 1.810827 0.000000 4.174253 2.125097 4.755649 4.071633 5.546634 2.732188 3.300811 2.178566 2.690094 1.111408 4.379555 5.477090 4.006302 4.089381 2.482355 3.094991 3.674565 2.484857 0.000000 4.945317 2.061205 5.960430 4.866766 5.987575 3.419071 3.870601 2.189897 3.338708 1.102587 5.911088 6.114201 4.109875 4.906558 2.578137 2.483780 4.112739 3.673794 1.811349 0.000000 2.967040 4.337653 2.143957 3.338388 4.447702 2.765153 3.221363 3.809054 3.459879 3.997021 1.106059 4.613876 4.301315 2.992001 3.991164 4.780720 4.304510 2.745060 3.412515 5.035518 0.000000 3.660413 5.925777 2.057842 4.241467 4.779231 4.092582 4.320424 5.368791 4.804050 5.740180 1.100622 5.158545 5.299101 3.650254 5.530373 6.227258 5.427637 4.137194 5.220607 6.802862 1.813373 0.000000 3.111036 5.900695 2.133628 2.928193 4.409630 3.766089 4.590199 4.739205 5.142689 5.271094 1.104338 3.733961 5.552851 4.287934 4.546873 5.684437 6.026648 4.526298 4.674164 6.214230 1.805609 1.808951 0.000000 2.831631 6.854412 3.981520 2.140922 2.617869 4.195130 5.443285 4.486558 6.649140 5.911484 4.818643 1.104571 5.670986 5.603688 3.894247 4.710542 7.578132 6.778841 6.032984 6.456831 5.250895 5.707966 4.513268 0.000000 3.621709 6.890881 4.644186 2.066149 4.076736 4.566536 6.015569 4.509188 6.904950 5.677107 4.966982 1.100572 6.430220 6.325079 3.590889 4.969159 7.950706 6.858072 5.578694 6.078333 5.225151 5.957188 4.374342 1.813906 0.000000 3.204370 7.291696 3.636297 2.129932 3.588701 4.618899 5.897456 5.116037 6.932001 6.297513 4.028794 1.104187 6.422918 5.882592 4.456583 5.676852 7.912183 6.768021 6.094915 6.953377 4.640570 4.832097 3.381979 1.806938 1.808281 0.000000 C6H14NO4P C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 181.04226099999994 AuxInfo=1/0/N:11,12,7,8,9,10,6,5,3,4,2,1/E:(1,2)(3,4)(5,6)(9,10)/CRV:8.1,12.4/rA:26P4OOOO1NCCCCCCHHHHHHHHHHHHHH/rB:;s1;s1;s1;s1;s6;s6;s2s7;s2s8;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2519903 0.5461871 0.4902860 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= 5460 NPrTT= 26858 LenC2= 5155 LenP2D= 17018. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 4.04D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 155 155 155 155 155 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -932.680030424111 -932.341926529485 0.338103894626 -932.751496754008 -0.409570224523 -932.971958073391 -0.220461319383 -933.063020333659 -0.091062260267 -933.073677963321 -0.010657629662 -933.076113221479 -0.002435258158 -933.076371207002 -0.000257985523 -933.076376506190 -0.000005299188 -933.076380493168 -0.000003986978 -933.076327274490 0.000053218678 -933.076325297848 0.000001976642 -933.076327762800 -0.000002464952 -933.076327752136 0.000000010664 -933.076327773558 -0.000000021422 -933.076327774701 -0.000000001143 -933.076327774772 -0.000000000071 -933.076327774801 -0.000000000029 -933.076327774799 0.000000000001 -933.076327775 19 9.292513864871e+02 -4.055025385780e+03 1.263699454150e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=77017927. IVT= 94678 IEndB= 94678 NGot= 2818572288 MDV= 2743489230 LenX= 2743489230 LenY= 2743464453 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= 12246 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 2818571868 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=76930968. 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 6.68D-15 1.23D-09 XBig12= 1.18D+02 4.01D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 6.68D-15 1.23D-09 XBig12= 4.15D+01 1.65D+00. 78 vectors produced by pass 2 Test12= 6.68D-15 1.23D-09 XBig12= 1.04D-01 5.49D-02. 78 vectors produced by pass 3 Test12= 6.68D-15 1.23D-09 XBig12= 2.70D-05 4.27D-04. 45 vectors produced by pass 4 Test12= 6.68D-15 1.23D-09 XBig12= 3.73D-09 4.96D-06. 5 vectors produced by pass 5 Test12= 6.68D-15 1.23D-09 XBig12= 2.21D-13 3.43D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 362 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 105.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 117.337 4.118 104.686 0.061 0.278 94.533 172.779 3.445 171.523 -10.931 2.602 179.522 (Enter /mnt/data/applications/G09/g09/l716.exe) PT859.400S 2017-04-17T02:36:55.000+02:00 -76.50543 -18.79750 -18.79148 -18.76899 -18.74128 -14.02878 -9.95368 -9.95298 -9.95216 -9.95054 -9.94408 -9.94097 -6.47501 -4.69214 -4.69078 -4.69038 -0.97004 -0.94275 -0.93170 -0.87747 -0.84723 -0.71490 -0.67013 -0.63566 -0.63003 -0.60184 -0.55279 -0.50960 -0.47666 -0.46524 -0.43440 -0.43063 -0.42346 -0.41346 -0.40913 -0.40140 -0.39964 -0.38781 -0.38533 -0.36611 -0.35361 -0.33192 -0.32887 -0.31580 -0.29305 -0.26979 -0.26305 -0.25322 -0.24257 -0.24038 -0.22328 -0.19898 -0.04696 0.00120 0.02721 0.04876 0.06707 0.06967 0.07654 0.08795 0.09321 0.10367 0.11695 0.12297 0.12873 0.13525 0.13782 0.14783 0.16071 0.16508 0.17056 0.17306 0.17997 0.18494 0.19068 0.20030 0.20585 0.20994 0.23530 0.24028 0.24632 0.25617 0.27244 0.28768 0.29542 0.31183 0.32280 0.33076 0.34081 0.34635 0.36631 0.37482 0.38682 0.39589 0.45290 0.46540 0.47752 0.52670 0.53776 0.55876 0.59752 0.64810 0.65401 0.68378 0.70234 0.71718 0.75802 0.79481 0.80896 0.82258 0.82625 0.86646 0.86979 0.89051 0.90535 0.92029 0.92652 0.95398 0.97202 0.99486 1.01321 1.02489 1.04776 1.07640 1.08294 1.08892 1.09497 1.11076 1.12001 1.13960 1.15327 1.17403 1.19513 1.23078 1.35460 1.46485 1.51006 1.55207 1.69243 1.71756 4.67117 4.70293 4.75429 6.24882 22.44716 22.48387 22.50957 22.53432 22.58479 22.63368 31.47335 41.43596 41.48792 41.51396 41.53530 166.61158 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 P O O O O N C C C C C C H H H H H H H H H H H H H H 1.392575 -0.247882 -0.493760 -0.533550 -0.591674 -0.565459 -0.316917 -0.305566 -0.288162 -0.291299 -0.483758 -0.483872 0.242442 0.237293 0.247812 0.226831 0.224756 0.187232 0.194557 0.221771 0.228484 0.239101 0.234942 0.258287 0.234490 0.231328 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 P O O O O N C C C C C C 1.392575 -0.247882 -0.493760 -0.533550 -0.591674 -0.565459 0.162817 0.169077 0.123826 0.125029 0.218768 0.240233 0.00000 1.04497499e-01 -1.60663931e-01 -1.48762123e+00 1.17337015e+02 4.11815668e+00 1.04685988e+02 6.09514275e-02 2.78365462e-01 9.45332142e+01 -13.1318 -0.0012 -0.0010 0.0004 0.7797 4.8031 33.8411 56.2618 61.0522 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 32.9637 56.0868 60.9375 70.4492 86.4455 96.7166 136.9527 169.1085 195.1988 208.4158 243.6811 257.9342 288.0785 329.4174 369.0332 386.2873 417.3754 452.1085 458.0160 541.9373 603.8525 672.5526 681.2004 793.8439 840.2220 901.1628 933.4164 964.4503 969.5966 1017.4138 1036.9995 1052.1374 1066.9022 1074.2064 1110.9017 1115.2801 1117.4969 1126.7773 1136.9438 1151.4313 1195.3629 1247.2575 1274.8632 1308.9547 1331.4302 1345.2581 1362.3296 1369.4957 1419.1940 1426.4951 1443.0053 1450.3247 1451.1655 1454.5602 1459.1164 1461.3564 1473.5643 1478.0436 2947.1622 2951.9733 2962.0920 2963.5910 2977.3346 2986.8657 3060.4695 3077.1264 3082.0887 3084.2019 3085.2236 3089.9663 3122.0241 3123.9985 3.3618 4.0219 1.0981 2.6711 1.1716 2.4870 4.9640 3.7152 4.0365 5.0889 2.5624 5.0246 3.9429 3.9189 5.7692 2.2753 4.2774 7.0150 2.8452 4.0054 3.1602 4.3577 8.5333 4.1656 1.6363 2.3865 3.5913 11.0411 9.4274 2.3396 4.5981 2.0284 3.1775 4.1903 1.2538 1.7098 1.4842 1.3056 1.3321 4.9851 1.0654 1.2897 1.2099 1.3849 1.2265 1.2325 1.3277 1.2505 1.1194 1.1173 1.0820 1.0929 1.0760 1.0587 1.0529 1.0881 1.0537 1.0524 1.0684 1.0689 1.0648 1.0642 1.0302 1.0292 1.0971 1.1036 1.0954 1.0946 1.0992 1.1054 1.1034 1.1042 0.0022 0.0075 0.0024 0.0078 0.0052 0.0137 0.0549 0.0626 0.0906 0.1302 0.0896 0.1970 0.1928 0.2506 0.4629 0.2000 0.4390 0.8448 0.3517 0.6931 0.6789 1.1614 2.3330 1.5467 0.6806 1.1419 1.8436 6.0509 5.2219 1.4269 2.9133 1.3230 2.1310 2.8488 0.9117 1.2530 1.0920 0.9767 1.0145 3.8940 0.8970 1.1821 1.1586 1.3980 1.2811 1.3141 1.4518 1.3818 1.3284 1.3396 1.3275 1.3545 1.3351 1.3197 1.3208 1.3691 1.3481 1.3545 5.4677 5.4878 5.5046 5.5069 5.3805 5.4096 6.0546 6.1566 6.1310 6.1344 6.1648 6.2185 6.3365 6.3494 0.6873 1.7541 0.1255 3.9691 0.7344 1.3259 3.6147 0.8835 24.0602 5.6513 11.4006 9.4637 11.9481 15.6725 5.5113 3.1656 11.3056 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