Gaussian 09 GINC-KIMIK2031 CBGUSER 000189555 EM64L-G09RevD.01 24-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 209.0523609999999 0 1 AuxInfo=1/0/N:13,11,9,10,8,12,14,7,5,6,2,3,4,1/E:(11,12)/CRV:7.3,10.1,13.1,14.4/rA:30P4OOO1OO1NCCCCCCC3HHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;;s1;s8;s9;s8;s7s10;s11;s5s6s12;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s13;s7;s7;s2;s3;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31473.inp" -scrdir="/scratch/" chk=000189555.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000189555 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 16 16 16 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 1 2 3 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 2 3 4 8 28 29 14 30 14 12 26 27 9 11 15 10 16 17 12 18 19 13 20 21 14 22 23 24 25 1.6644 1.6648 1.4829 1.8545 0.9901 0.989 1.3728 0.9969 1.2088 1.4912 1.0186 1.0148 1.5317 1.5338 1.1254 1.5358 1.1142 1.115 1.5388 1.116 1.1099 1.5287 1.1143 1.1118 1.5291 1.1296 1.0972 1.0957 1.0964 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 2 2 2 3 3 4 1 1 14 12 12 26 1 1 1 9 9 11 8 8 8 10 10 16 9 9 9 12 12 18 8 8 8 13 13 20 7 7 7 10 10 14 11 11 11 23 23 24 5 5 6 1 1 1 1 1 1 2 3 5 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 13 13 13 13 13 13 14 14 14 3 4 8 4 8 8 28 29 30 26 27 27 9 11 15 11 15 15 10 16 17 16 17 17 12 18 19 18 19 19 13 20 21 20 21 21 10 14 22 14 22 22 23 24 25 24 25 25 6 12 12 101.7118 112.1623 102.7283 112.6624 102.1039 122.9327 116.15 116.3584 112.2056 110.9903 110.7592 108.393 108.722 108.2854 108.2662 114.6571 108.0383 108.7081 115.1857 110.7544 107.9594 109.2219 108.9281 104.1956 113.2499 110.5599 110.0914 108.2195 108.9252 105.4794 111.5622 110.6498 110.8707 108.469 108.8976 106.2123 111.0388 105.3592 112.9599 114.4604 107.7892 105.2081 111.6149 111.1594 111.6371 107.6171 107.2153 107.3683 119.6018 112.8587 127.4552 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 3 4 8 2 4 8 2 2 2 3 3 3 4 4 4 30 30 26 26 26 27 27 27 1 1 1 11 11 11 15 15 15 1 1 1 9 9 9 15 15 15 8 8 8 16 16 16 17 17 17 9 9 9 18 18 18 19 19 19 8 8 8 20 20 20 21 21 21 7 7 10 10 22 22 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 5 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 2 2 2 3 3 3 8 8 8 8 8 8 8 8 8 14 14 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 28 28 28 29 29 29 9 11 15 9 11 15 9 11 15 6 12 10 14 22 10 14 22 10 16 17 10 16 17 10 16 17 13 20 21 13 20 21 13 20 21 12 18 19 12 18 19 12 18 19 7 14 22 7 14 22 7 14 22 23 24 25 23 24 25 23 24 25 5 6 5 6 5 6 -106.7454 13.8734 147.8066 90.9504 -29.3174 -163.1123 -76.9782 157.8586 40.1617 177.8761 52.7129 -64.984 50.4011 -74.7622 167.5409 -1.4015 -178.3075 172.516 -63.0315 51.2874 52.0614 176.514 -69.1671 -61.7948 62.7652 176.2506 59.5435 -175.8966 -62.4111 -179.0799 -54.52 58.9655 -169.8332 -48.9732 68.6082 68.5897 -170.5503 -52.9689 -52.4195 68.4405 -173.9781 -166.2509 72.1086 -44.0409 68.3918 -53.2488 -169.3982 -44.8196 -166.4601 77.3905 57.7886 -61.3379 -177.9929 -179.2674 61.6061 -55.0489 -65.0691 175.8044 59.1493 -58.7594 -178.9213 61.2179 179.1158 58.9539 -60.9069 63.9357 -56.2262 -176.087 -131.8519 51.5373 -9.5788 173.8104 108.5518 -68.059 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 164 180 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 30 30 30 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= 7260 NPrTT= 35852 LenC2= 6684 LenP2D= 21745. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 2.50D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00059 0.00081 0.00114 0.00311 0.00339 0.00373 0.00381 0.00406 0.00600 0.01483 0.02105 0.02364 0.03282 0.03364 0.03611 0.03869 0.04218 0.04415 0.04722 0.04771 0.04861 0.05001 0.05430 0.05524 0.05568 0.05632 0.06429 0.06754 0.08093 0.08326 0.08836 0.09745 0.12084 0.12222 0.12617 0.13174 0.14516 0.15741 0.15793 0.16005 0.16026 0.16036 0.16124 0.16250 0.16485 0.16936 0.17707 0.18542 0.19176 0.20099 0.21943 0.22224 0.22494 0.23499 0.23933 0.26232 0.28241 0.28791 0.29185 0.29677 0.30479 0.30588 0.31649 0.31746 0.31929 0.32202 0.32283 0.32436 0.32870 0.33343 0.34038 0.34107 0.34144 0.35150 0.37636 0.40259 0.44343 0.45037 0.48343 0.49371 0.49594 0.50759 0.63067 1.01043 RFO step: Lambda=-2.75662095D-08. 1 2 3 0.00182839 0.00000181 0.00000000 0.00000117 0.00000015 0.00000015 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 3.28976 3.29003 3.02155 3.54429 1.87280 1.87272 2.63764 1.88101 2.36624 2.77359 1.93496 1.92735 2.92657 2.93435 2.09331 2.91533 2.09102 2.09052 2.95305 2.08781 2.08970 2.91927 2.09029 2.09177 2.88781 2.10593 2.08758 2.08824 2.09056 1.83450 1.96978 1.76809 1.96931 1.75425 2.13242 1.97964 1.98484 1.90817 1.99886 2.01588 2.00356 1.92978 1.90785 1.80137 2.02024 1.89109 1.90043 2.01629 1.89612 1.87433 1.91819 1.88097 1.87242 1.94864 1.94526 1.92954 1.91070 1.85542 1.87054 1.95699 1.89402 1.92219 1.91174 1.91668 1.85950 1.95785 1.89390 1.96565 1.94373 1.86076 1.83895 1.95125 1.92295 1.93913 1.88413 1.88408 1.87983 2.13415 1.95202 2.19698 -1.75094 0.40226 2.71221 1.70571 -0.44779 -2.74718 -1.01069 3.02886 1.00849 -2.89399 1.14556 -0.87481 1.19593 -1.04771 -3.06807 -0.00422 -3.13716 -2.31412 -0.15927 1.86963 1.58231 -2.54602 -0.51712 -1.12571 1.03853 3.05846 1.05547 -3.06347 -1.04355 -3.08809 -0.92384 1.09608 -3.08885 -0.97485 1.05445 1.00192 3.11592 -1.13797 -1.13277 0.98123 3.01053 -2.83239 1.30790 -0.77063 1.29814 -0.84476 -2.92329 -0.73700 -2.87989 1.32476 1.08181 -1.04483 -3.04207 -3.03887 1.11767 -0.87957 -1.02382 3.13272 1.13548 -1.12633 3.06172 0.97981 3.05309 0.95795 -1.12395 1.01668 -1.07846 3.12282 -3.11665 0.03397 -0.95334 2.19728 1.05741 -2.07516 0.00002 0.00002 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 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-0.00001 -0.00004 0.00063 0.00070 0.00070 0.00236 0.00243 0.00243 -0.00051 -0.00048 -0.00047 -0.00045 -0.00042 -0.00041 -0.00045 -0.00042 -0.00041 -0.00020 -0.00018 -0.00017 -0.00010 -0.00008 -0.00007 -0.00005 -0.00003 -0.00002 -0.00035 -0.00055 -0.00048 -0.00037 -0.00057 -0.00050 -0.00038 -0.00058 -0.00051 0.00004 -0.00003 -0.00015 0.00013 0.00006 -0.00006 0.00021 0.00014 0.00002 0.00000 -0.00004 -0.00002 -0.00001 -0.00005 -0.00003 0.00000 -0.00003 -0.00001 0.00012 0.00008 0.00007 0.00003 0.00023 0.00019 0.00006 0.00009 -0.00001 0.00002 0.00002 0.00002 0.00005 0.00000 -0.00004 0.00007 0.00000 0.00000 0.00002 0.00002 0.00001 0.00001 0.00001 -0.00001 0.00003 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00004 0.00000 0.00000 0.00000 0.00003 -0.00004 -0.00012 -0.00009 0.00006 0.00016 -0.00008 -0.00013 -0.00005 -0.00002 -0.00005 -0.00003 0.00001 0.00012 -0.00011 0.00003 -0.00001 -0.00006 0.00001 -0.00002 0.00003 0.00000 -0.00002 0.00000 0.00000 -0.00004 0.00003 0.00001 -0.00004 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0.00017 0.00018 0.00000 -0.00003 -0.00007 -0.00005 -0.00001 -0.00005 -0.00003 -0.00002 -0.00006 -0.00004 0.00011 0.00008 0.00001 -0.00002 0.00022 0.00019 3.28977 3.29006 3.02158 3.54430 1.87281 1.87274 2.63756 1.88100 2.36623 2.77393 1.93508 1.92745 2.92663 2.93433 2.09333 2.91537 2.09104 2.09050 2.95296 2.08779 2.08969 2.91927 2.09027 2.09178 2.88785 2.10584 2.08757 2.08824 2.09056 1.83462 1.96970 1.76781 1.96911 1.75451 2.13263 1.97957 1.98461 1.90827 1.99841 2.01549 2.00301 1.92964 1.90812 1.80130 2.02025 1.89103 1.90040 2.01623 1.89612 1.87437 1.91824 1.88094 1.87241 1.94860 1.94522 1.92946 1.91088 1.85535 1.87060 1.95695 1.89402 1.92223 1.91177 1.91664 1.85952 1.95773 1.89395 1.96550 1.94375 1.86089 1.83903 1.95126 1.92295 1.93912 1.88416 1.88408 1.87982 2.13421 1.95198 2.19697 -1.75002 0.40296 2.71292 1.70683 -0.44653 -2.74625 -1.01265 3.02678 1.00636 -2.89607 1.14337 -0.87705 1.19375 -1.05000 -3.07042 -0.00429 -3.13726 -2.31340 -0.15857 1.87037 1.58490 -2.54347 -0.51453 -1.12664 1.03763 3.05757 1.05480 -3.06412 -1.04418 -3.08882 -0.92455 1.09538 -3.08907 -0.97507 1.05427 1.00165 3.11565 -1.13819 -1.13295 0.98106 3.01039 -2.83329 1.30683 -0.77170 1.29724 -0.84583 -2.92436 -0.73789 -2.88096 1.32370 1.08181 -1.04482 -3.04224 -3.03883 1.11773 -0.87969 -1.02366 3.13290 1.13548 -1.12636 3.06165 0.97977 3.05308 0.95790 -1.12398 1.01665 -1.07852 3.12278 -3.11654 0.03406 -0.95334 2.19725 1.05762 -2.07497 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000064 0.000010 0.009661 0.001828 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.966680e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 1 2 3 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 2 3 4 8 28 29 14 30 14 12 26 27 9 11 15 10 16 17 12 18 19 13 20 21 14 22 23 24 25 1.7409 1.741 1.5989 1.8756 0.991 0.991 1.3958 0.9954 1.2522 1.4677 1.0239 1.0199 1.5487 1.5528 1.1077 1.5427 1.1065 1.1063 1.5627 1.1048 1.1058 1.5448 1.1061 1.1069 1.5282 1.1144 1.1047 1.1051 1.1063 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 2 2 2 3 3 4 1 1 14 12 12 26 1 1 1 9 9 11 8 8 8 10 10 16 9 9 9 12 12 18 8 8 8 13 13 20 7 7 7 10 10 14 11 11 11 23 23 24 5 5 6 1 1 1 1 1 1 2 3 5 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 13 13 13 13 13 13 14 14 14 3 4 8 4 8 8 28 29 30 26 27 27 9 11 15 11 15 15 10 16 17 16 17 17 12 18 19 18 19 19 13 20 21 20 21 21 10 14 22 14 22 22 23 24 25 24 25 25 6 12 12 105.1094 112.86 101.304 112.8331 100.5109 122.1788 113.4253 113.7227 109.3304 114.5263 115.5013 114.7956 110.5684 109.3119 103.2107 115.7513 108.3515 108.8864 115.5246 108.6396 107.391 109.9044 107.7717 107.2816 111.6486 111.4554 110.5548 109.4751 106.3076 107.1741 112.1274 108.5195 110.1331 109.5348 109.8176 106.5416 112.1764 108.5127 112.6236 111.3673 106.6135 105.3641 111.7986 110.1771 111.1041 107.9527 107.9499 107.7062 122.2777 111.8423 125.8779 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 3 4 8 2 4 8 2 2 2 3 3 3 4 4 4 30 30 26 26 26 27 27 27 1 1 1 11 11 11 15 15 15 1 1 1 9 9 9 15 15 15 8 8 8 16 16 16 17 17 17 9 9 9 18 18 18 19 19 19 8 8 8 20 20 20 21 21 21 7 7 10 10 22 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 5 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 2 2 2 3 3 3 8 8 8 8 8 8 8 8 8 14 14 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 28 28 28 29 29 29 9 11 15 9 11 15 9 11 15 6 12 10 14 22 10 14 22 10 16 17 10 16 17 10 16 17 13 20 21 13 20 21 13 20 21 12 18 19 12 18 19 12 18 19 7 14 22 7 14 22 7 14 22 23 24 25 23 24 25 23 24 25 5 6 5 6 5 -100.3217 23.0476 155.3981 97.7299 -25.6566 -157.4021 -57.9082 173.5408 57.7824 -165.8134 65.6356 -50.1228 68.5219 -60.0292 -175.7875 -0.2416 -179.746 -132.5892 -9.1256 107.1218 90.66 -145.8764 -29.6291 -64.4985 59.5036 175.2366 60.474 -175.5239 -59.7909 -176.9342 -52.9322 62.8009 -176.9781 -55.8547 60.4155 57.4055 178.5289 -65.201 -64.9029 56.2205 172.4907 -162.284 74.9372 -44.154 74.3777 -48.401 -167.4922 -42.2267 -165.0055 75.9033 61.9833 -59.8642 -174.2977 -174.1145 64.0379 -50.3956 -58.6608 179.4917 65.0582 -64.534 175.4235 56.1393 174.9293 54.8868 -64.3975 58.2512 -61.7914 178.9244 -178.5707 1.9465 -54.6226 125.8946 60.585 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 209.0523609999999 AuxInfo=1/0/N:13,11,9,10,8,12,14,7,5,6,2,3,4,1/E:(11,12)/CRV:7.3,10.1,13.1,14.4/rA:30P4OOO1OO1NCCCCCCC3HHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;;s1;s8;s9;s8;s7s10;s11;s5s6s12;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s13;s7;s7;s2;s3;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.664444 0.000000 1.664789 2.582022 0.000000 1.482876 2.613701 2.621604 0.000000 4.491255 4.343207 6.136215 4.418246 0.000000 6.408507 6.478213 8.016208 6.274937 2.232738 0.000000 5.545801 6.216834 6.869139 5.624857 3.483340 2.888454 0.000000 1.854517 2.751327 2.739620 2.937392 4.236316 5.747252 4.323226 0.000000 2.758434 3.322461 4.091211 3.359912 2.918836 4.227978 3.003141 1.531724 0.000000 3.231168 4.103089 4.672635 3.128900 2.712089 3.738062 2.497804 2.589785 1.535791 0.000000 2.752594 4.054692 3.017733 3.548089 5.405926 6.605370 4.586428 1.533822 2.580515 3.145201 0.000000 4.707264 5.344387 6.195022 4.518792 2.419438 2.459154 1.491171 3.942042 2.567553 1.538799 4.459576 0.000000 4.149619 5.211881 4.354751 5.019867 6.028437 6.846200 4.475258 2.532396 3.161100 3.881057 1.528711 4.839408 0.000000 5.218191 5.392636 6.825773 5.089618 1.372806 1.208772 2.402016 4.617042 3.124536 2.579668 5.500511 1.529116 5.890900 0.000000 2.452384 2.784137 2.975811 3.790722 4.713470 6.234822 4.929310 1.125434 2.163418 3.531402 2.174068 4.720919 2.709988 5.187277 0.000000 2.975749 2.954710 4.425333 3.598894 2.259638 3.898281 3.476739 2.190250 1.114209 2.174133 3.537329 2.882814 4.119796 2.858339 2.472306 0.000000 3.746031 4.250834 4.888880 4.434230 3.401197 4.191622 2.536080 2.154687 1.115017 2.170917 2.833025 2.696376 2.827259 3.275535 2.458888 1.758994 0.000000 2.910252 3.711279 4.459012 2.398932 2.583097 4.008227 3.447044 2.962628 2.192670 1.115960 3.674179 2.164968 4.697686 2.830637 3.933428 2.479517 3.096513 0.000000 3.433665 4.653712 4.608905 3.245026 3.804324 4.595375 2.780684 2.744038 2.182086 1.109857 2.715775 2.169680 3.454779 3.516367 3.792045 3.092766 2.628979 1.771517 0.000000 2.840896 4.165767 2.456872 3.706535 6.288693 7.642093 5.695380 2.190802 3.531543 4.102725 1.114259 5.498582 2.158185 6.508227 2.576900 4.366804 3.871279 4.445532 3.640095 0.000000 3.025639 4.529685 3.471202 3.337656 5.348918 6.404048 4.295050 2.191771 2.806174 2.778221 1.111827 4.061678 2.161963 5.296817 3.109082 3.850211 3.148559 3.262285 2.020909 1.780311 0.000000 5.260062 6.019387 6.729612 4.762650 3.037954 2.807762 2.193983 4.746651 3.518832 2.169298 5.102487 1.129550 5.583558 2.126091 5.640232 3.864500 3.753625 2.441229 2.477060 6.081949 4.490543 0.000000 4.552454 5.509973 5.090874 5.307177 5.502265 6.027188 3.537305 2.792677 2.845926 3.481334 2.185555 4.137152 1.097237 5.174977 3.035472 3.799769 2.202934 4.463464 3.156886 3.088483 2.542035 4.931971 0.000000 4.924470 6.131992 4.922455 5.661089 6.954871 7.639642 5.066444 3.490516 4.137785 4.617924 2.178735 5.520327 1.095742 6.710698 3.734713 5.151326 3.803829 5.423434 3.976056 2.496592 2.484705 6.130603 1.769840 0.000000 4.441645 5.237392 4.466524 5.546867 6.439061 7.345321 5.155440 2.811924 3.583701 4.612750 2.185176 5.560669 1.096374 6.424388 2.526511 4.349775 3.177077 5.392589 4.368210 2.516702 3.089061 6.413991 1.765799 1.766329 0.000000 6.509774 7.118222 7.869603 6.504846 3.914910 2.682020 1.018570 5.332622 3.971710 3.387643 5.589529 2.085478 5.402613 2.630407 5.909420 4.318624 3.480738 4.222050 3.668720 6.697257 5.255868 2.454292 4.414826 5.927041 6.066301 0.000000 5.574669 6.473738 6.734715 5.656851 4.295331 3.871098 1.014821 4.267975 3.210336 2.657665 4.182586 2.079948 3.947814 3.310117 4.937864 3.945769 2.706037 3.681274 2.519879 5.267555 3.782343 2.555606 3.019639 4.363554 4.749608 1.649139 0.000000 2.281029 0.990051 3.198323 2.717084 4.392832 6.610351 6.704439 3.616631 3.982023 4.523827 4.895955 5.669793 6.118918 5.568095 3.751689 3.491352 4.972755 3.916156 5.139122 5.003831 5.235752 6.232801 6.372418 7.021544 6.203232 7.548206 7.034518 0.000000 2.282939 3.074372 0.989042 2.774915 6.729444 8.667264 7.628189 3.655497 4.919615 5.318531 3.848381 6.843651 5.229770 7.469171 3.953960 5.215216 5.783263 4.946092 5.213038 3.206228 4.129221 7.265925 5.984710 5.700964 5.389851 8.612265 7.486117 3.437300 0.000000 5.212749 4.788934 6.838110 5.167919 0.996941 2.350290 4.246602 5.044310 3.777486 3.707408 6.301925 3.305994 6.889984 1.978122 5.387409 2.950295 4.187031 3.522085 4.801221 7.156143 6.310011 3.851170 6.350067 7.850745 7.214331 4.534010 5.134741 4.717249 7.406482 0.000000 0.8870829 0.3574268 0.2855572 -18.72851 -13.98656 -10.03684 -9.95488 -9.92833 -9.90280 -9.89732 -9.89450 -9.88600 -6.46245 -4.67926 -4.67890 -4.67541 -1.03988 -0.99310 -0.95087 -0.93647 -0.90712 -0.82469 -0.75517 -0.70112 -0.66491 -0.62977 -0.58476 -0.57103 -0.54673 -0.50545 -0.49745 -0.46853 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5.570104 3.970773 7.113786 5.391134 7.628565 3.760714 5.173991 5.809952 5.295886 5.548306 3.368905 4.210287 7.605152 6.133129 5.854019 5.568627 8.518598 8.231970 3.567155 0.000000 5.692497 4.918037 7.327744 5.852724 0.995386 2.396927 4.392487 5.503894 4.166866 3.824469 6.702656 3.289451 7.173141 1.964377 5.928850 3.501767 4.576082 3.546873 4.862343 7.590826 6.679485 3.539698 6.581778 8.162231 7.432803 4.342022 5.228019 4.944785 7.916420 0.000000 0.8339673 0.3492106 0.2808663 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= 178 178 178 178 178 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 7260 NPrTT= 35852 LenC2= 6645 LenP2D= 21566. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 2.70D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 178 178 178 178 178 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1046.90020689070 -1047.10310867408 -0.202901783383 -1047.27334794547 -0.170239271390 -1045.58398339983 1.689364545643 -1047.33448097696 -1.750497577136 -1047.49455592337 -0.160074946411 -1047.50115420753 -0.006598284160 -1047.50683949613 -0.005685288601 -1047.50690554255 -0.000066046414 -1047.50691016531 -0.000004622760 -1047.50681455459 0.000095610718 -1047.50681451749 0.000000037104 -1047.50681481325 -0.000000295762 -1047.50681487308 -0.000000059831 -1047.50681489948 -0.000000026399 -1047.50681490118 -0.000000001698 -1047.50681490128 -0.000000000100 -1047.50681490129 -0.000000000015 -1047.50681490129 0.000000000000 -1047.50681490 19 1.044148112928e+03 -4.744835289705e+03 1.514388946725e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772945. IVT= 117970 IEndB= 117970 NGot= 939524096 MDV= 806715932 LenX= 806715932 LenY= 806683091 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.72879207e-01 1.57549737e-01 2.30237112e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 15 8 8 8 8 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.018728630 0.046735791 -0.087728165 0.009279703 -0.028237332 -0.028130668 -0.036908819 0.009489149 0.001899221 0.038813487 -0.042131770 0.112235572 -0.020829605 -0.020579776 -0.005911687 0.066104926 0.013940325 -0.008864193 0.000320530 -0.006499862 0.004673871 -0.005276687 0.000739886 -0.006893225 0.012315038 0.003531619 -0.014684622 0.000409301 -0.009242830 0.007040328 -0.009870091 0.008580095 0.007787354 0.002219071 0.005389405 0.001211429 0.003133268 0.003643399 -0.001002395 -0.043850966 -0.005950980 0.013744390 -0.000206862 -0.005549991 0.012101566 -0.005111946 0.003435071 0.004857741 -0.001902710 -0.003134849 0.003628317 0.000655571 0.006879982 -0.003077753 0.004134983 0.000671544 0.000032562 0.005815228 -0.001744640 -0.001013016 -0.002245540 -0.001819282 -0.002534123 -0.002072083 0.000327104 -0.005771053 0.005134449 0.001720428 -0.000348361 -0.002219666 0.004496547 0.003331909 -0.002894732 -0.000806316 -0.005722303 0.010702228 -0.000015588 -0.004725548 -0.009527355 0.008638342 0.004166551 0.000099519 0.002011461 -0.001419055 0.000074410 0.001653639 -0.001298319 0.002433983 0.003829429 0.002413676 0.112235572 0.020753449 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1047.54009366307 -1047.54010637548 -0.000012712408 -1047.54010597132 0.000000404156 -1047.54010652235 -0.000000551030 -1047.54010652460 -0.000000002250 -1047.54010654539 -0.000000020791 -1047.54010654578 -0.000000000390 -1047.54010654579 -0.000000000008 -1047.54010654580 -0.000000000011 -1047.54010655 9 1.043200327845e+03 -4.698698771319e+03 1.491958836095e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772945. IVT= 117970 IEndB= 117970 NGot= 939524096 MDV= 806715932 LenX= 806715932 LenY= 806683091 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 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 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 V V V V V V V V V V V V V -76.487573 -18.821574 -18.788305 -18.787674 -18.779051 -18.738142 -13.980945 -10.046465 -9.957940 -9.934888 -9.905458 -9.899249 -9.898303 -9.886347 -6.458635 -4.675951 -4.675430 -4.672369 -1.028842 -0.963280 -0.948566 -0.928293 -0.868353 -0.817423 -0.750116 -0.698683 -0.662366 -0.630376 -0.581046 -0.567764 -0.539489 -0.504824 -0.485104 -0.472451 -0.443590 -0.438498 -0.429415 -0.422150 -0.405192 -0.396158 -0.385985 -0.374733 -0.369839 -0.356265 -0.347580 -0.340724 -0.330715 -0.325482 -0.317421 -0.308878 -0.293672 -0.291458 -0.289867 -0.287144 -0.284044 -0.270655 -0.244929 -0.232453 -0.229987 -0.187797 -0.060920 -0.032756 0.010491 0.025726 0.027369 0.061877 0.068653 0.075673 0.081111 0.091822 0.097367 0.111253 0.119119 0.126869 0.133693 0.147023 0.149853 0.159872 0.167260 0.169659 0.176388 0.181815 0.190610 0.195906 0.203664 0.217748 0.223117 0.230290 0.260079 0.265206 0.275207 0.280199 0.305276 0.314431 0.329936 0.333987 0.344167 0.369277 0.379506 0.389871 0.414541 0.421168 0.426538 0.429311 0.444944 0.450332 0.462431 0.469805 0.480814 0.485332 0.497963 0.506545 0.528026 0.562294 0.588567 0.599671 0.617511 0.623622 0.629029 0.637349 0.656855 0.664522 0.708360 0.747144 0.757504 0.765614 0.781647 0.787720 0.793412 0.806472 0.818786 0.839895 0.857356 0.865847 0.895343 0.907893 0.920321 0.951346 0.972423 0.994161 1.012845 1.019228 1.033337 1.057355 1.071222 1.086858 1.093912 1.122872 1.141369 1.172843 1.185743 1.235716 1.280286 1.298189 1.374211 1.393376 1.418823 1.436984 1.498665 1.625242 1.681840 1.702054 4.667670 4.687553 4.718765 6.251701 22.386677 22.518544 22.570554 22.606633 22.654162 22.659697 22.678255 31.476721 41.402501 41.453226 41.464392 41.520724 41.527299 166.608072 106.132833 29.116013 29.118065 29.118115 29.117098 29.119234 22.049437 15.956926 15.959088 15.956588 15.958305 15.957145 15.957031 15.957353 15.606495 14.673188 14.671146 14.674597 2.508856 2.544937 2.844715 2.742711 2.852111 1.770014 1.415624 1.533083 1.533117 1.711124 1.805907 1.611944 1.695527 1.416399 1.955594 1.345565 1.255883 1.524116 1.291425 2.180679 1.540773 1.975703 1.560442 1.536841 1.273648 1.315634 1.801241 2.127600 1.721755 1.551841 1.308416 1.516198 1.529630 1.565554 1.606752 2.331833 1.805658 2.332515 2.376806 2.327909 2.193141 1.662285 2.301624 2.951558 2.307406 2.109617 1.563226 1.344254 1.936082 1.624378 1.859801 1.167445 1.349449 1.694689 1.504690 1.380735 1.322035 1.480187 1.408304 1.064226 1.398771 1.436954 1.237138 1.508820 1.659593 1.625674 1.548125 1.314622 1.624814 1.525219 1.626110 1.398756 1.544617 1.503584 1.705644 1.554503 1.760661 1.536960 1.562196 2.073873 2.211905 2.081740 2.401971 1.773891 1.998190 1.990128 2.365493 2.346975 2.393391 2.523313 2.647398 2.574019 2.102077 2.351126 2.221420 2.142301 2.025327 2.460830 2.285360 2.379563 2.464264 2.509352 2.460068 2.502870 2.437749 2.519378 2.542475 2.561431 2.824895 2.633472 2.743986 2.722049 2.771316 3.034467 2.915817 3.169780 2.993435 2.972065 2.575753 2.965854 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143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 0.74231 1.22721 0.95516 1.02585 1.05569 0.27464 1.82715 1.83096 1.83033 0.16672 0.16532 0.16488 0.51809 0.57061 0.56926 0.33290 0.38723 0.14478 1.13238 0.85949 0.93696 0.95812 1.26850 1.00333 1.15958 0.55873 0.29361 0.50412 1.13238 0.85950 0.93669 0.95877 0.99489 1.22806 1.20846 0.32729 0.52370 0.50707 1.13272 0.85906 0.96423 1.00260 1.18593 1.17365 0.95224 0.50254 0.50116 0.35563 1.13236 0.85937 0.95451 0.88833 1.23390 1.00306 1.20919 0.46718 0.22009 0.43936 1.13254 0.85915 0.97669 0.85386 1.03909 1.28501 1.05061 0.32018 0.44955 0.27638 1.15920 0.83131 0.81920 0.77748 1.16539 0.91783 1.02060 0.50084 0.19274 0.26642 1.17435 0.81403 0.70696 0.77237 0.88132 0.82810 0.91411 0.09250 0.09533 0.23618 1.17425 0.81421 0.71655 0.67491 0.83317 0.95191 0.88683 0.01476 0.20714 0.11363 1.17430 0.81418 0.72479 0.63742 0.83066 0.94098 0.88559 0.02780 0.21741 0.11408 1.17428 0.81426 0.72126 0.62660 0.92056 0.83172 0.90571 0.16779 0.03599 0.14622 1.17436 0.81410 0.73009 0.61000 0.89197 0.79382 0.90841 0.08624 0.02803 0.15238 1.17424 0.81436 0.72322 0.69673 0.92482 0.87122 0.91001 0.22284 0.15611 0.21331 1.17470 0.81387 0.81183 0.24621 0.77598 0.81611 0.82313 0.15173 0.10010 0.13231 0.50646 0.18621 0.51180 0.23287 0.50738 0.23839 0.51008 0.23829 0.51461 0.26537 0.51137 0.25346 0.51250 0.26780 0.50995 0.23116 0.50967 0.24796 0.51038 0.27061 0.51014 0.27589 0.48942 0.19447 0.50139 0.21893 0.47172 0.14165 0.47186 0.14263 0.47214 0.14509 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 P O O O O O N C C C C C C C H H H H H H H H H H H H H H H H 1.210901 -0.674828 -0.676815 -0.629758 -0.407360 -0.243058 -0.651006 -0.515248 -0.387345 -0.367206 -0.344386 -0.189390 -0.706863 0.154020 0.307331 0.255326 0.254231 0.251634 0.220020 0.235164 0.219702 0.258889 0.242365 0.219012 0.213969 0.316106 0.279680 0.386630 0.385515 0.382768 0.00000 2.23744502e-01 6.15477257e-02 2.03613809e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5687 0.1564 0.5175 0.7847 -88.7083 -78.7976 -101.3997 0.0638 5.8193 6.4788 0.9269 10.8376 -11.7645 0.0638 5.8193 6.4788 21.3587 -41.6839 -10.1168 30.5631 -27.7899 32.4778 39.5079 20.5095 -6.9369 10.4630 -3017.8247 -1154.8643 -432.8190 -6.5192 7.5270 -64.3233 60.7273 61.1328 23.2093 -584.2015 -674.8393 -312.5786 26.6146 -2.6362 -63.6543 0 -1047.5401065 5.526E-9 1.977E-5 0.6891459,8.0574717,-8.7466175,0.0474519,4.3265369,4.8167957 C01 [X(C7H16N1O5P1)] 0.2237445 0.0615477 0.2036138 @ 0.000011577 0.000018220 0.000028640 0.000029070 -0.000007199 -0.000026563 -0.000028760 0.000026120 -0.000012367 -0.000009983 -0.000014407 -0.000023066 -0.000002190 -0.000012767 0.000006137 -0.000026647 -0.000012711 0.000044948 -0.000038831 0.000049305 -0.000029770 0.000005370 -0.000007884 0.000002254 0.000002711 0.000007647 -0.000022620 0.000001165 -0.000005326 0.000010066 -0.000004707 0.000015677 0.000003723 0.000000135 -0.000089041 0.000065780 0.000007967 0.000003485 0.000003959 0.000033307 0.000020213 -0.000064189 -0.000004535 0.000004078 -0.000006402 0.000001120 0.000000701 0.000001323 0.000000714 -0.000005994 0.000008529 -0.000006858 -0.000002185 -0.000008786 0.000003525 0.000004533 -0.000001313 0.000002084 0.000002709 -0.000000579 0.000001511 -0.000001227 -0.000000900 -0.000005476 0.000010959 -0.000019636 -0.000000218 -0.000001267 0.000004087 0.000002013 0.000001114 0.000004508 0.000003879 0.000003400 0.000004195 0.000023198 -0.000002003 0.000004155 0.000022297 0.000002509 0.000019309 -0.000015517 -0.000000865 0.000004353 0.000000589 -0.000005130 0.000002017 -0.000008514 -0.000002666 -0.000001791 209.0523609999999 AuxInfo=1/0/N:13,11,9,10,8,12,14,7,5,6,2,3,4,1/E:(11,12)/CRV:7.3,10.1,13.1,14.4/rA:30P4OOO1OO1NCCCCCCC3HHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;;s1;s8;s9;s8;s7s10;s11;s5s6s12;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s13;s7;s7;s2;s3;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000189555 EM64L-G09RevD.01 24-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C7H16NO5P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 209.0523609999999 0 1 AuxInfo=1/0/N:13,11,9,10,8,12,14,7,5,6,2,3,4,1/E:(11,12)/CRV:7.3,10.1,13.1,14.4/rA:30P4OOO1OO1NCCCCCCC3HHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;;s1;s8;s9;s8;s7s10;s11;s5s6s12;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s13;s7;s7;s2;s3;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32491.inp" -scrdir="/scratch/" chk=000189555-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 000189555 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 16 16 16 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000147 0.000056 0.104398 0.031546 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.665771e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1115.9995102233 180 412 180 60 60 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 30 30 30 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 209.0523609999999 AuxInfo=1/0/N:13,11,9,10,8,12,14,7,5,6,2,3,4,1/E:(11,12)/CRV:7.3,10.1,13.1,14.4/rA:30P4OOO1OO1NCCCCCCC3HHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;;s1;s8;s9;s8;s7s10;s11;s5s6s12;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s13;s7;s7;s2;s3;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.740866 0.000000 1.741011 2.764381 0.000000 1.598937 2.783867 2.783556 0.000000 5.069136 4.570951 6.759469 5.121586 0.000000 6.199975 5.799494 7.716253 6.640328 2.320078 0.000000 5.653085 6.055268 7.040467 5.925978 3.679449 2.754273 0.000000 1.875557 2.797917 2.782120 3.044423 4.837109 5.258949 4.340328 0.000000 2.820821 3.163691 4.163864 3.632838 3.486393 3.723326 3.047315 1.548672 0.000000 3.341722 3.888319 4.915158 3.443739 2.908772 3.590981 2.515485 2.614840 1.542728 0.000000 2.802705 4.181829 3.214672 3.535403 5.921689 6.183840 4.573779 1.552789 2.626616 3.211850 0.000000 4.849028 5.117096 6.430106 4.923812 2.422940 2.479120 1.467719 3.961657 2.569194 1.562688 4.496896 0.000000 4.222484 5.361373 4.576444 5.017094 6.425941 6.124911 4.226059 2.569952 3.118506 3.781162 1.544809 4.647624 0.000000 5.305568 5.054636 6.923258 5.547346 1.395779 1.252159 2.431830 4.568281 3.043181 2.552924 5.477391 1.528162 5.661291 0.000000 2.386294 2.866152 2.776785 3.845433 5.404542 5.599092 4.966985 1.107735 2.169264 3.540005 2.179858 4.724760 2.844331 5.106635 0.000000 2.978963 2.667971 4.356479 3.903840 3.024153 3.403243 3.603360 2.172139 1.106523 2.183288 3.552454 2.933931 4.090490 2.831685 2.437881 0.000000 3.786223 4.122404 4.913537 4.661714 3.961032 3.511409 2.557820 2.155535 1.106256 2.155374 2.847352 2.643790 2.743893 3.140733 2.483870 1.781986 0.000000 3.076660 3.481989 4.782168 2.832626 2.626988 4.012255 3.453131 3.016182 2.201708 1.104820 3.773698 2.194046 4.641759 2.828705 3.954834 2.473498 3.078759 0.000000 3.555165 4.520604 4.951414 3.448883 3.910382 4.468888 2.713760 2.774880 2.191070 1.105819 2.796435 2.152970 3.339048 3.475221 3.812119 3.095716 2.607158 1.779033 0.000000 2.919172 4.393880 2.696474 3.706874 6.841120 7.203526 5.678041 2.173888 3.551282 4.212253 1.106132 5.569097 2.180071 6.496871 2.468999 4.337415 3.826747 4.625489 3.797651 0.000000 2.986622 4.522234 3.639019 3.181038 5.804873 6.282881 4.451574 2.195372 2.933300 2.950041 1.106919 4.253810 2.184298 5.426255 3.097316 3.928381 3.289081 3.408117 2.232667 1.773696 0.000000 5.391570 5.737567 7.025474 5.137400 2.637068 3.126893 2.157428 4.759472 3.499791 2.163269 5.163114 1.114410 5.412210 2.116510 5.631091 3.863872 3.699129 2.422422 2.472853 6.207946 4.703402 0.000000 4.616990 5.605452 5.305118 5.287670 5.825384 5.306993 3.211171 2.881587 2.843385 3.286828 2.207765 3.838697 1.104697 4.904809 3.298375 3.851390 2.234645 4.292422 2.875126 3.110323 2.538257 4.610353 0.000000 4.987055 6.288782 5.143288 5.615446 7.371533 7.066009 4.920742 3.524732 4.156368 4.616982 2.187509 5.442744 1.105050 6.585133 3.817635 5.164122 3.796163 5.450863 3.973193 2.487878 2.536705 6.088489 1.787187 0.000000 4.531118 5.434710 4.678173 5.597616 6.794289 6.298444 4.730654 2.805497 3.407434 4.413353 2.200220 5.215290 1.106276 6.004685 2.633328 4.184848 2.891008 5.270437 4.190797 2.563602 3.110275 6.106540 1.788147 1.785662 0.000000 6.329339 6.518749 7.698996 6.733399 3.824365 2.264340 1.023938 4.954965 3.579015 3.309045 5.322291 2.109586 4.840360 2.440658 5.417762 3.916755 2.935469 4.190887 3.677000 6.409987 5.337579 2.807008 3.812629 5.573035 5.160837 0.000000 6.170711 6.782263 7.503529 6.285713 4.459003 3.664121 1.019911 4.869919 3.761903 3.034065 4.800375 2.117399 4.348846 3.298130 5.579312 4.466724 3.291209 3.945760 2.870209 5.887364 4.516433 2.390382 3.296465 4.837149 4.995808 1.721804 0.000000 2.320463 0.991041 3.301676 2.850893 4.664399 6.204726 6.639478 3.676039 3.922313 4.376303 4.986242 5.546808 6.240973 5.393844 3.844770 3.375486 4.937631 3.741121 5.026276 5.175847 5.180341 6.024801 6.450795 7.137822 6.384125 7.113478 7.354474 0.000000 2.324100 3.283922 0.990998 2.864076 7.343688 8.493646 7.813309 3.670499 4.996571 5.570104 3.970772 7.113786 5.391133 7.628566 3.760714 5.173991 5.809952 5.295886 5.548305 3.368905 4.210287 7.605152 6.133129 5.854018 5.568627 8.518599 8.231970 3.567155 0.000000 5.692497 4.918037 7.327744 5.852725 0.995387 2.396927 4.392487 5.503895 4.166867 3.824469 6.702656 3.289452 7.173141 1.964377 5.928850 3.501768 4.576082 3.546873 4.862344 7.590827 6.679486 3.539699 6.581779 8.162231 7.432804 4.342022 5.228019 4.944785 7.916420 0.000000 C7H16NO5P C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 209.0523609999999 AuxInfo=1/0/N:13,11,9,10,8,12,14,7,5,6,2,3,4,1/E:(11,12)/CRV:7.3,10.1,13.1,14.4/rA:30P4OOO1OO1NCCCCCCC3HHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;;s1;s8;s9;s8;s7s10;s11;s5s6s12;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s13;s7;s7;s2;s3;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8339673 0.3492106 0.2808663 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= 7260 NPrTT= 35852 LenC2= 6645 LenP2D= 21566. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 2.70D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 178 178 178 178 178 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1046.91921132640 -1047.09280258990 -0.173591263503 -1047.04377970458 0.049022885320 -1046.14895226301 0.894827441572 -1046.14898505382 -0.000032790810 -1045.07666356692 1.072321486901 -1046.35458631774 -1.277922750824 -1043.29774078380 3.056845533947 -1047.30503064790 -4.007289864105 -1047.44506863454 -0.140037986636 -1047.48892529242 -0.043856657886 -1047.52876982214 -0.039844529713 -1047.53949061438 -0.010720792247 -1047.54004571864 -0.000555104260 -1047.54009864347 -0.000052924825 -1047.54010652648 -0.000007883013 -1047.54010667369 -0.000000147214 -1047.54010670337 -0.000000029675 -1047.54010670923 -0.000000005863 -1047.54010671041 -0.000000001176 -1047.54010671062 -0.000000000214 -1047.54010671062 0.000000000005 -1047.54010671 22 1.043200264957e+03 -4.698698443574e+03 1.491958561683e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=135773245. IVT= 118270 IEndB= 118270 NGot= 939524096 MDV= 806715632 LenX= 806715632 LenY= 806682791 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= 16290 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523612 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=135663829. 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 7.74D-15 1.08D-09 XBig12= 1.46D+02 3.95D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 7.74D-15 1.08D-09 XBig12= 5.89D+01 2.24D+00. 90 vectors produced by pass 2 Test12= 7.74D-15 1.08D-09 XBig12= 1.04D-01 5.23D-02. 90 vectors produced by pass 3 Test12= 7.74D-15 1.08D-09 XBig12= 3.12D-05 5.36D-04. 53 vectors produced by pass 4 Test12= 7.74D-15 1.08D-09 XBig12= 4.08D-09 5.69D-06. 7 vectors produced by pass 5 Test12= 7.74D-15 1.08D-09 XBig12= 2.79D-13 8.47D-08. 1 vectors produced by pass 6 Test12= 7.74D-15 1.08D-09 XBig12= 1.59D-16 1.10D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 421 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 120.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 129.001 2.184 128.135 -6.792 -1.535 103.760 192.981 6.192 203.538 -20.957 -13.691 220.259 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1593.100S 2017-10-24T11:22:10.000+02:00 -76.48758 -18.82158 -18.78829 -18.78768 -18.77906 -18.73815 -13.98095 -10.04647 -9.95795 -9.93489 -9.90545 -9.89925 -9.89831 -9.88635 -6.45864 -4.67595 -4.67543 -4.67237 -1.02885 -0.96328 -0.94857 -0.92829 -0.86836 -0.81743 -0.75012 -0.69869 -0.66237 -0.63038 -0.58105 -0.56776 -0.53949 -0.50483 -0.48510 -0.47245 -0.44359 -0.43850 -0.42942 -0.42215 -0.40520 -0.39616 -0.38599 -0.37474 -0.36984 -0.35627 -0.34758 -0.34072 -0.33071 -0.32548 -0.31742 -0.30888 -0.29367 -0.29146 -0.28987 -0.28715 -0.28404 -0.27065 -0.24493 -0.23245 -0.23000 -0.18780 -0.06092 -0.03276 0.01050 0.02573 0.02737 0.06187 0.06866 0.07567 0.08110 0.09183 0.09737 0.11125 0.11912 0.12687 0.13370 0.14702 0.14985 0.15987 0.16726 0.16966 0.17639 0.18181 0.19061 0.19591 0.20367 0.21775 0.22311 0.23029 0.26007 0.26520 0.27520 0.28019 0.30528 0.31442 0.32994 0.33397 0.34416 0.36928 0.37951 0.38988 0.41452 0.42116 0.42654 0.42929 0.44496 0.45034 0.46242 0.46980 0.48082 0.48534 0.49795 0.50653 0.52802 0.56229 0.58856 0.59966 0.61752 0.62360 0.62902 0.63735 0.65685 0.66451 0.70836 0.74714 0.75750 0.76562 0.78166 0.78772 0.79338 0.80647 0.81880 0.83990 0.85736 0.86584 0.89535 0.90789 0.92033 0.95133 0.97242 0.99416 1.01284 1.01922 1.03333 1.05735 1.07123 1.08686 1.09391 1.12288 1.14137 1.17284 1.18574 1.23572 1.28029 1.29819 1.37421 1.39339 1.41882 1.43698 1.49866 1.62524 1.68186 1.70206 4.66768 4.68756 4.71876 6.25170 22.38667 22.51854 22.57055 22.60663 22.65417 22.65970 22.67826 31.47671 41.40251 41.45322 41.46439 41.52072 41.52729 166.60807 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 P O O O O O N C C C C C C C H H H H H H H H H H H H H H H H 1.211093 -0.674893 -0.676810 -0.629792 -0.407337 -0.243045 -0.651000 -0.515213 -0.387343 -0.367302 -0.344534 -0.189330 -0.706804 0.153987 0.307311 0.255300 0.254250 0.251639 0.220044 0.235182 0.219718 0.258879 0.242360 0.219005 0.213954 0.316108 0.279677 0.386614 0.385515 0.382767 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 P O O O O O N C C C C C C C 1.211093 -0.288279 -0.291295 -0.629792 -0.024570 -0.243045 -0.055215 -0.207902 0.122207 0.104381 0.110367 0.069549 -0.031485 0.153987 0.00000 2.26634296e-01 3.36845389e-02 2.07085524e-01 1.29001480e+02 2.18416476e+00 1.28135274e+02 -6.79220494e+00 -1.53479058e+00 1.03760248e+02 -4.6117 0.0002 0.0011 0.0015 4.3740 9.1793 21.5909 23.9234 39.2669 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.8076 23.7440 39.2653 55.4083 72.2056 87.8857 109.8147 130.6948 156.4588 177.2657 184.3428 208.8645 236.5620 258.7137 272.6151 279.6979 307.0945 320.9101 332.0997 354.1695 379.9260 407.3630 434.4767 485.7179 525.1532 573.5585 589.3389 635.4910 637.3909 693.3017 717.6838 722.8127 769.6853 788.5104 801.8571 868.9420 926.9243 970.3454 973.5995 985.0969 1002.8606 1038.5498 1050.1130 1057.0815 1081.5184 1094.4998 1133.7590 1148.6189 1182.9092 1204.3273 1217.6163 1244.4919 1255.0713 1273.9618 1300.9266 1313.3058 1329.2554 1347.3123 1370.3809 1385.8129 1394.8340 1455.9127 1465.8583 1478.2027 1486.6924 1497.5401 1607.0267 1661.6716 2920.6470 2978.2307 2992.8608 2996.2797 3009.9021 3015.3614 3046.6972 3047.9780 3074.6840 3075.8117 3082.9318 3486.1403 3518.4622 3589.7189 3593.1210 3630.2004 5.0308 7.1502 5.9676 6.2366 3.1714 4.4249 2.4033 2.9868 2.1815 2.6627 3.9400 1.2478 1.4792 2.8731 3.5444 2.8144 2.6622 2.4586 3.0288 1.2939 4.8488 3.6711 3.8458 3.1513 2.5818 2.1047 1.6319 1.7367 3.4584 4.7071 5.6553 5.4367 1.3851 3.2058 1.3894 2.2095 2.3954 1.8510 2.1250 1.2993 1.6139 2.5770 2.1663 2.2818 1.7149 2.0772 1.5195 2.2733 1.8373 1.3609 1.4012 1.3088 1.3679 1.6548 1.1741 1.2323 1.2905 1.3729 1.5265 1.7182 1.1998 1.0957 1.0700 1.0415 1.0768 1.0612 1.4084 3.2013 1.0814 1.0360 1.0620 1.0607 1.0610 1.0817 1.1006 1.1002 1.1015 1.1010 1.1008 1.0466 1.0641 1.0659 1.0662 1.0984 0.0013 0.0024 0.0054 0.0113 0.0097 0.0201 0.0171 0.0301 0.0315 0.0493 0.0789 0.0321 0.0488 0.1133 0.1552 0.1297 0.1479 0.1492 0.1968 0.0956 0.4124 0.3589 0.4277 0.4380 0.4195 0.4079 0.3339 0.4132 0.8278 1.3330 1.7162 1.6736 0.4834 1.1744 0.5263 0.9830 1.2126 1.0268 1.1868 0.7429 0.9563 1.6377 1.4075 1.5023 1.1818 1.4661 1.1508 1.7671 1.5147 1.1629 1.2240 1.1943 1.2695 1.5824 1.1707 1.2522 1.3434 1.4683 1.6890 1.9442 1.3754 1.3684 1.3546 1.3409 1.4023 1.4022 2.1429 5.2080 5.4351 5.4141 5.6044 5.6106 5.6632 5.7950 6.0192 6.0220 6.1351 6.1373 6.1642 7.4943 7.7616 8.0926 8.1101 8.5282 0.2439 0.6931 1.1403 0.1105 0.2367 0.8258 11.7389 4.5630 3.9451 0.4334 4.1236 23.2836 8.3734 41.3892 8.3303 28.7383 3.1777 18.5034 109.8429 150.1323 10.4226 24.7876 17.6861 15.1290 99.1472 33.4212 33.6908 260.7381 17.2879 157.6634 152.7378 127.5492 26.5450 1.9189 3.9064 2.9376 5.9676 18.5361 6.4256 17.6370 7.9363 21.5415 31.3929 265.7474 14.3947 78.3979 0.5484 7.0556 12.0912 3.3789 3.9978 2.0642 2.6198 17.3557 2.8918 0.7041 5.4286 2.3176 1.4063 7.0003 11.6741 1.2335 13.8197 5.9751 22.6515 5.0431 190.5234 119.2382 42.1649 28.7807 10.7687 2.0849 24.2957 10.0282 1.3705 11.9215 19.8972 52.0182 22.9589 15.1795 28.8768 48.8273 39.8153 17.8277 15 8 8 8 8 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 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