Gaussian 09 GINC-KIMIK2071 CBGUSER 000274826 EM64L-G09RevD.01 9-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 239.1443609999999 0 1 AuxInfo=1/0/N:18,11,16,17,12,14,13,15,7,9,8,10,3,4,5,6,2,1/E:(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3/rA:37POCCC3C3C3C3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s3;s4;s5;s6;s5;s6;s2;s7;s8;s9;s10;s12s14;s13s15;s11;s3;s3;s4;s4;s7;s8;s9;s10;s11;s11;s12;s13;s14;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16662.inp" -scrdir="/scratch/" chk=000274826.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000274826 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 31 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 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 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 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 1 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 11 12 12 13 13 14 14 15 15 16 17 18 18 18 2 3 4 11 5 19 20 6 21 22 7 9 8 10 12 23 13 24 14 25 15 26 18 27 28 16 29 17 30 16 31 17 32 33 34 35 36 37 1.7171 1.9192 1.9187 1.4552 1.4885 1.1057 1.1073 1.4875 1.1063 1.1083 1.4064 1.4066 1.4065 1.4063 1.3965 1.0882 1.3965 1.0884 1.3964 1.0889 1.3968 1.0878 1.5215 1.1057 1.1071 1.3985 1.0889 1.3986 1.0891 1.3984 1.0887 1.3981 1.089 1.0869 1.0872 1.0943 1.0979 1.0982 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 2 2 3 1 1 1 1 5 5 19 1 1 1 6 6 21 3 3 7 4 4 8 5 5 12 6 6 13 5 5 14 6 6 15 2 2 2 18 18 27 7 7 16 8 8 17 9 9 16 10 10 17 12 12 14 13 13 15 11 11 11 35 35 36 1 1 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 3 4 4 11 5 19 20 19 20 20 6 21 22 21 22 22 7 9 9 8 10 10 12 23 23 13 24 24 14 25 25 15 26 26 18 27 28 27 28 28 16 29 29 17 30 30 16 31 31 17 32 32 14 33 33 15 34 34 35 36 37 36 37 37 100.3235 96.8634 102.0058 112.9239 106.2578 110.1422 109.0629 112.4166 112.5198 106.4384 107.8536 110.0355 108.0866 113.1067 112.3428 105.313 120.5425 120.26 119.1973 120.6063 120.2101 119.1826 120.2068 120.055 119.7381 120.2108 120.1296 119.6596 120.2522 119.866 119.8818 120.269 120.0337 119.6953 103.1928 110.0189 110.0929 111.5044 111.4989 110.3258 120.3711 119.739 119.8899 120.3757 119.7416 119.8826 120.3294 119.7727 119.8977 120.3188 119.7682 119.9129 119.6427 120.1677 120.1895 119.6411 120.1685 120.1902 111.6295 110.9548 110.9034 108.3623 108.3621 106.4384 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 3 4 2 2 2 4 4 4 2 2 2 3 3 3 1 1 1 1 1 19 19 20 20 1 1 21 21 22 22 3 3 9 9 3 3 7 7 4 4 10 10 4 4 8 8 5 5 23 23 6 6 24 24 5 5 25 25 6 6 26 26 2 2 2 27 27 27 28 28 28 7 7 29 29 8 8 30 30 9 9 31 31 10 10 32 32 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 2 2 3 3 3 3 3 3 4 4 4 4 4 4 11 11 11 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 18 18 18 18 18 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 17 11 11 5 19 20 5 19 20 6 21 22 6 21 22 18 27 28 7 9 7 9 7 9 8 10 8 10 8 10 12 23 12 23 14 25 14 25 13 24 13 24 15 26 15 26 16 29 16 29 17 30 17 30 16 31 16 31 17 32 17 32 35 36 37 35 36 37 35 36 37 14 33 14 33 15 34 15 34 12 33 12 33 13 34 13 34 -109.3072 147.108 84.5905 -37.4191 -153.8841 -176.0329 61.9575 -54.5075 168.5783 44.7767 -69.731 66.4482 -57.3535 -171.8611 179.6187 -61.2948 60.5037 88.8742 -91.313 -150.5743 29.2385 -30.4142 149.3987 82.4866 -97.8645 -155.5916 24.0572 -36.527 143.1218 -179.957 -0.0243 0.2282 -179.8391 -179.993 -0.0127 -0.1776 179.8026 -179.852 0.1947 0.4956 -179.4576 179.9045 -0.6116 -0.4417 179.0422 -0.1236 179.9424 179.9435 0.0094 -0.1894 179.8811 179.764 -0.1655 0.0219 179.8723 -179.9583 -0.108 0.0807 179.9449 -179.4048 0.4593 179.2745 -59.7455 58.3303 61.2223 -177.7977 -59.7219 -62.5888 58.3912 176.467 -0.0341 -179.916 179.8999 0.018 -0.176 179.9914 179.7535 -0.0792 0.0849 179.9668 -179.7652 0.1166 0.2303 -179.9371 -179.6337 0.1989 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 198 222 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 37 37 37 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= 11325 NPrTT= 56379 LenC2= 10103 LenP2D= 31756. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 1.04D-03 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00086 0.00214 0.00274 0.00406 0.00486 0.00967 0.01500 0.01587 0.01603 0.02021 0.02034 0.02066 0.02072 0.02077 0.02090 0.02105 0.02109 0.02111 0.02115 0.02117 0.02123 0.02124 0.02125 0.02126 0.02153 0.04973 0.05123 0.05455 0.05697 0.05717 0.05875 0.06406 0.06516 0.07191 0.09747 0.09880 0.11098 0.11641 0.13209 0.13471 0.13536 0.15982 0.15996 0.15999 0.15999 0.16000 0.16000 0.16000 0.16001 0.16002 0.16004 0.16013 0.16120 0.16206 0.17750 0.18527 0.19022 0.20276 0.21996 0.22000 0.22002 0.22052 0.22648 0.22694 0.23486 0.23735 0.25022 0.25088 0.26542 0.28231 0.30839 0.32871 0.32914 0.32969 0.33055 0.33070 0.33224 0.33796 0.33901 0.34183 0.34450 0.34497 0.34919 0.34936 0.34952 0.34975 0.35005 0.35017 0.35058 0.35130 0.35162 0.36032 0.39709 0.41394 0.41472 0.41570 0.41615 0.44895 0.45010 0.45332 0.45896 0.45946 0.46088 0.46209 0.50937 RFO step: Lambda=-2.79693626D-08. 1 2 3 0.00135345 0.00000138 0.00000000 0.00000108 0.00000002 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 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 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 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 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 3.41262 3.64683 3.64636 2.79957 2.85717 2.08842 2.08760 2.85987 2.08697 2.08718 2.68361 2.68557 2.68653 2.68362 2.67013 2.07322 2.66878 2.07322 2.67005 2.07181 2.67133 2.07303 2.88918 2.09728 2.09562 2.67298 2.07133 2.67360 2.07119 2.67322 2.07150 2.67217 2.07114 2.07086 2.07057 2.09039 2.08611 2.08572 1.68562 1.64080 1.70835 2.03477 1.95438 1.85084 1.85504 1.94781 1.94967 1.90093 1.96302 1.86330 1.83236 1.96301 1.94998 1.88470 2.11301 2.10216 2.06781 2.10495 2.11240 2.06569 2.10906 2.08414 2.08998 2.10972 2.08256 2.09090 2.10768 2.07698 2.09852 2.10986 2.08326 2.09001 1.85848 1.92285 1.92065 1.93579 1.93658 1.88978 2.09791 2.09091 2.09436 2.09808 2.09119 2.09391 2.09884 2.09014 2.09420 2.09778 2.09038 2.09501 2.08507 2.09850 2.09962 2.08523 2.09901 2.09894 1.92602 1.92910 1.92940 1.89318 1.89550 1.88963 -2.11248 2.45292 1.34022 -0.78819 -2.80951 2.99817 0.86976 -1.15155 2.91978 0.75874 -1.23939 1.22300 -0.93805 -2.93618 -3.05197 -0.95149 1.13101 1.62459 -1.49478 -2.58673 0.57710 -0.45390 2.70992 1.27762 -1.84531 -2.90097 0.25928 -0.77802 2.38223 -3.12320 0.02098 -0.00341 3.14077 3.12398 -0.01444 0.00405 -3.13437 -3.12637 0.01929 -0.00295 -3.14047 3.12759 -0.02528 0.00424 3.13456 0.00062 -3.13608 3.13962 0.00291 0.00085 -3.13755 3.13835 -0.00005 -0.00190 3.13542 3.13648 -0.00939 -0.00345 3.13380 -3.13372 0.00353 -3.14140 -1.04729 1.04458 1.04967 -3.13940 -1.04754 -1.05150 1.04262 3.13448 0.00160 -3.13692 3.13829 -0.00022 0.00003 -3.13817 3.13842 0.00023 -0.00096 3.13755 -3.13827 0.00024 0.00126 3.13945 -3.13598 0.00221 0.00006 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00005 -0.00005 0.00002 0.00001 0.00001 0.00002 -0.00002 -0.00002 0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 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0.00001 -0.00002 0.00001 0.00001 -0.00009 -0.00188 -0.00193 -0.00025 -0.00029 -0.00021 -0.00016 -0.00020 -0.00012 -0.00061 -0.00072 -0.00050 -0.00046 -0.00057 -0.00035 -0.00091 -0.00096 -0.00091 0.00153 0.00138 0.00152 0.00138 0.00145 0.00131 0.00071 0.00074 0.00070 0.00073 0.00073 0.00076 -0.00008 -0.00010 0.00006 0.00004 0.00010 0.00005 -0.00004 -0.00009 0.00003 0.00001 0.00000 -0.00002 -0.00001 -0.00007 0.00003 -0.00004 -0.00005 -0.00002 -0.00003 -0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00001 0.00006 0.00004 -0.00004 -0.00003 0.00003 0.00003 0.00004 0.00010 -0.00001 -0.00001 0.00006 -0.00006 0.00012 0.00019 0.00007 0.00002 0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00002 0.00003 0.00002 0.00003 0.00002 0.00003 3.41298 3.64678 3.64655 2.79949 2.85719 2.08844 2.08760 2.85973 2.08699 2.08719 2.68361 2.68557 2.68653 2.68364 2.67014 2.07322 2.66878 2.07321 2.67004 2.07181 2.67132 2.07302 2.88924 2.09729 2.09562 2.67297 2.07132 2.67360 2.07119 2.67321 2.07150 2.67217 2.07114 2.07085 2.07057 2.09036 2.08613 2.08574 1.68545 1.64090 1.70841 2.03449 1.95421 1.85088 1.85516 1.94790 1.94972 1.90080 1.96303 1.86321 1.83227 1.96315 1.95012 1.88458 2.11298 2.10218 2.06782 2.10493 2.11244 2.06567 2.10906 2.08415 2.08998 2.10973 2.08256 2.09090 2.10767 2.07697 2.09854 2.10987 2.08325 2.09001 1.85851 1.92291 1.92073 1.93569 1.93654 1.88975 2.09791 2.09091 2.09436 2.09808 2.09119 2.09390 2.09885 2.09014 2.09418 2.09779 2.09038 2.09501 2.08506 2.09851 2.09962 2.08522 2.09901 2.09895 1.92610 1.92911 1.92938 1.89319 1.89551 1.88954 -2.11436 2.45099 1.33997 -0.78848 -2.80971 2.99801 0.86957 -1.15167 2.91917 0.75801 -1.23989 1.22254 -0.93862 -2.93653 -3.05287 -0.95245 1.13010 1.62611 -1.49340 -2.58520 0.57847 -0.45245 2.71123 1.27834 -1.84457 -2.90028 0.26001 -0.77729 2.38299 -3.12329 0.02088 -0.00335 3.14081 3.12408 -0.01439 0.00401 -3.13446 -3.12634 0.01930 -0.00295 -3.14049 3.12758 -0.02536 0.00427 3.13451 0.00058 -3.13611 3.13959 0.00290 0.00084 -3.13756 3.13836 -0.00004 -0.00189 3.13541 3.13654 -0.00935 -0.00349 3.13376 -3.13369 0.00356 -3.14137 -1.04719 1.04457 1.04966 -3.13934 -1.04759 -1.05138 1.04281 3.13456 0.00161 -3.13691 3.13829 -0.00024 0.00003 -3.13817 3.13843 0.00023 -0.00096 3.13756 -3.13825 0.00027 0.00128 3.13948 -3.13596 0.00224 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000065 0.000009 0.006103 0.001353 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.155247e-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 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 1 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 11 12 12 13 13 14 14 15 15 16 17 18 18 18 2 3 4 11 5 19 20 6 21 22 7 9 8 10 12 23 13 24 14 25 15 26 18 27 28 16 29 17 30 16 31 17 32 33 34 35 36 37 1.8059 1.9298 1.9296 1.4815 1.5119 1.1051 1.1047 1.5134 1.1044 1.1045 1.4201 1.4211 1.4216 1.4201 1.413 1.0971 1.4123 1.0971 1.4129 1.0964 1.4136 1.097 1.5289 1.1098 1.109 1.4145 1.0961 1.4148 1.096 1.4146 1.0962 1.4141 1.096 1.0959 1.0957 1.1062 1.1039 1.1037 -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 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 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 2 2 3 1 1 1 1 5 5 19 1 1 1 6 6 21 3 3 7 4 4 8 5 5 12 6 6 13 5 5 14 6 6 15 2 2 2 18 18 27 7 7 16 8 8 17 9 9 16 10 10 17 12 12 14 13 13 15 11 11 11 35 35 36 1 1 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 3 4 4 11 5 19 20 19 20 20 6 21 22 21 22 22 7 9 9 8 10 10 12 23 23 13 24 24 14 25 25 15 26 26 18 27 28 27 28 28 16 29 29 17 30 30 16 31 31 17 32 32 14 33 33 15 34 34 35 36 37 36 37 37 96.579 94.0108 97.8813 116.5838 111.9778 106.0453 106.2861 111.6015 111.7078 108.9153 112.4727 106.7595 104.9867 112.4723 111.7256 107.9855 121.0664 120.4447 118.477 120.6045 121.0316 118.3555 120.8403 119.4126 119.7469 120.878 119.3218 119.7998 120.7609 119.0024 120.2364 120.8863 119.3617 119.7489 106.4828 110.1711 110.0452 110.9124 110.958 108.2762 120.2012 119.8002 119.998 120.2109 119.8165 119.9724 120.2547 119.7563 119.9886 120.1942 119.7701 120.0352 119.4655 120.235 120.2993 119.4747 120.2644 120.2606 110.353 110.5294 110.5464 108.4713 108.6043 108.2678 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 3 4 2 2 2 4 4 4 2 2 2 3 3 3 1 1 1 1 1 19 19 20 20 1 1 21 21 22 22 3 3 9 9 3 3 7 7 4 4 10 10 4 4 8 8 5 5 23 23 6 6 24 24 5 5 25 25 6 6 26 26 2 2 2 27 27 27 28 28 28 7 7 29 29 8 8 30 30 9 9 31 31 10 10 32 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 2 2 3 3 3 3 3 3 4 4 4 4 4 4 11 11 11 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 18 18 18 18 18 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 11 11 5 19 20 5 19 20 6 21 22 6 21 22 18 27 28 7 9 7 9 7 9 8 10 8 10 8 10 12 23 12 23 14 25 14 25 13 24 13 24 15 26 15 26 16 29 16 29 17 30 17 30 16 31 16 31 17 32 17 32 35 36 37 35 36 37 35 36 37 14 33 14 33 15 34 15 34 12 33 12 33 13 34 13 -121.0362 140.5422 76.7889 -45.1598 -160.9729 171.7826 49.8338 -65.9792 167.2912 43.4724 -71.0121 70.0726 -53.7462 -168.2307 -174.8648 -54.5165 64.8022 93.0819 -85.6444 -148.2085 33.0652 -26.0066 155.2671 73.2025 -105.7286 -166.2134 14.8555 -44.5771 136.4918 -178.9463 1.202 -0.1955 179.9528 178.9907 -0.8274 0.2319 -179.5862 -179.1279 1.1054 -0.1688 -179.9355 179.1974 -1.4487 0.2429 179.5968 0.0358 -179.6844 179.887 0.1669 0.0489 -179.7682 179.8145 -0.0026 -0.1089 179.6462 179.707 -0.538 -0.1976 179.5534 -179.549 0.202 -179.9891 -60.0052 59.8499 60.1416 -179.8744 -60.0193 -60.2463 59.7376 179.5927 0.0914 -179.7322 179.811 -0.0126 0.0015 -179.8037 179.8183 0.0131 -0.0551 179.7684 -179.8097 0.0139 0.072 179.8772 -179.6783 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 239.1443609999999 AuxInfo=1/0/N:18,11,16,17,12,14,13,15,7,9,8,10,3,4,5,6,2,1/E:(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3/rA:37POCCC3C3C3C3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s3;s4;s5;s6;s5;s6;s2;s7;s8;s9;s10;s12s14;s13s15;s11;s3;s3;s4;s4;s7;s8;s9;s10;s11;s11;s12;s13;s14;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.717073 0.000000 1.919225 2.795155 0.000000 1.918680 2.723431 2.982734 0.000000 2.738340 3.380725 1.488474 4.288942 0.000000 2.764810 4.037209 3.331594 1.487541 4.643963 0.000000 3.504881 4.491836 2.514147 5.059812 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9.878545 1.096190 9.363406 2.180110 10.105025 5.163866 4.812927 5.569590 6.891668 7.741032 5.014392 8.932035 2.509094 7.885305 5.805121 4.027018 4.346972 10.630061 0.000000 5.861196 7.062141 5.287977 4.729392 6.555582 3.453692 6.930581 3.917199 7.664354 2.176700 8.462127 8.269164 3.438562 8.893232 1.095999 9.166296 2.179954 9.393108 5.203338 4.426625 4.782749 5.500782 6.347978 5.014291 7.698103 2.502125 8.692299 8.787264 8.735791 4.346769 9.765882 0.000000 6.419563 6.470505 5.460185 8.138722 3.948369 8.721214 3.444814 9.301611 3.445778 8.997470 6.306343 2.182361 10.080062 2.183162 9.801742 1.095851 10.318686 7.026395 5.958846 5.965234 8.182051 8.834992 4.348161 9.337542 4.353043 8.796858 6.990313 5.290731 2.514311 10.673134 2.515388 10.202577 0.000000 6.437249 7.969509 6.376687 5.462754 7.569180 3.949471 7.637241 3.444546 8.865078 3.445045 9.180387 8.952168 2.182845 10.020701 2.182123 10.065341 1.095699 10.330107 6.661213 5.433954 5.977283 5.964619 6.804425 4.348511 9.067614 4.348352 9.127536 9.483296 9.215754 2.514587 11.000054 2.514795 11.069631 0.000000 4.958308 3.389351 5.894383 5.931029 5.812652 7.393169 6.813334 8.063760 5.115988 8.318474 2.176597 7.175629 9.451385 5.588218 9.671341 6.628649 10.184394 1.106186 5.840608 6.934808 5.830829 5.714415 7.528032 7.635342 4.538330 8.109644 2.532753 2.533658 8.102576 10.067827 5.441257 10.432050 7.225573 11.264921 0.000000 4.410368 2.660263 4.860924 5.236516 4.836826 6.684502 6.049453 7.615073 4.000625 7.359618 2.177133 6.512907 8.957828 4.670199 8.742945 5.922101 9.465335 1.103924 4.552590 5.945331 4.862090 5.286863 6.832672 7.428153 3.165339 6.957561 3.103747 2.531915 7.549234 9.726363 4.509043 9.371299 6.626474 10.543934 1.793344 0.000000 4.350579 2.659138 5.388209 4.765005 5.752308 6.276890 6.944628 7.066212 5.274988 7.152731 2.177194 7.616469 8.467293 6.131367 8.540968 7.263595 9.128422 1.103717 5.124045 6.361148 4.516863 4.449323 7.531049 6.732726 4.511435 6.895024 2.533632 3.103329 8.604762 9.159094 6.141799 9.278891 8.042406 10.223644 1.794675 1.789046 0.000000 0.5257619 0.2101205 0.1648221 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= 220 220 221 221 221 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 11325 NPrTT= 56379 LenC2= 9979 LenP2D= 31207. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 1.13D-03 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 220 220 220 220 220 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1036.12848050179 -1036.22789353272 -0.099413030929 -1036.48639773434 -0.258504201628 -1036.48780118576 -0.001403451415 -1036.52950870290 -0.041707517144 -1036.53037538569 -0.000866682784 -1036.53043057054 -0.000055184850 -1036.53047707596 -0.000046505425 -1036.53030703078 0.000170045184 -1036.53030727054 -0.000000239761 -1036.53030751601 -0.000000245474 -1036.53030770453 -0.000000188521 -1036.53030772110 -0.000000016565 -1036.53030772137 -0.000000000268 -1036.53030772141 -0.000000000049 -1036.53030772144 -0.000000000028 -1036.53030772 16 1.032614568275e+03 -5.159244112248e+03 1.724546390482e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022718. IVT= 174564 IEndB= 174564 NGot= 402653184 MDV= 73478895 LenX= 73478895 LenY= 73427378 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.79549918e-02 1.15814372e-01 9.54541339e-02 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 15 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.027009609 0.020606720 0.015291637 -0.004044894 -0.010645533 -0.014979776 0.012784812 -0.002918865 -0.008989761 -0.006325882 -0.011832749 -0.004557043 0.000495693 0.005362621 -0.007697012 0.005172601 -0.006233184 -0.004383136 0.003761551 0.001067609 0.001615879 -0.001685105 -0.002323569 0.003808808 0.000454799 -0.003587510 -0.003203610 -0.001286722 0.000209738 -0.002898695 -0.010777359 -0.012956577 -0.004323240 0.000131409 0.008104084 0.007648420 0.005090521 0.002567811 0.009833732 -0.010082476 -0.004451994 -0.002385812 0.001353100 0.007458003 -0.008953693 -0.008454509 0.003227027 0.003387118 0.006086963 0.007713875 0.001333898 -0.003964496 -0.003877498 0.000556766 -0.000591937 -0.004095242 0.001589724 -0.001090953 -0.001839887 0.004874355 -0.003019424 0.003343576 -0.000320105 -0.003783443 0.003286825 0.003117394 0.005317067 0.001602053 0.000910463 -0.001538764 -0.004084782 0.003504381 0.001168775 -0.003581165 -0.003912741 -0.002847229 -0.002036679 -0.004898991 -0.001420769 0.000774690 0.003057022 -0.000732921 -0.001493148 0.003477608 -0.000149830 0.003920713 0.003125916 0.002442325 0.000834805 0.004085694 -0.004502415 -0.002011963 -0.001565585 0.000888250 0.002962050 -0.003815573 -0.005259486 0.002224068 0.002096007 0.003659626 0.004458150 0.000488810 -0.005913946 -0.003006871 0.004199042 -0.002153146 0.003415312 -0.002800158 0.003808606 -0.002162516 0.001682255 0.027009609 0.006020237 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1036.54408314103 -1036.54418652850 -0.000103387470 -1036.54418661537 -0.000000086872 -1036.54414197289 0.000044642480 -1036.54414154085 0.000000432049 -1036.54414240071 -0.000000859866 -1036.54414246458 -0.000000063872 -1036.54414248394 -0.000000019360 -1036.54414248461 -0.000000000663 -1036.54414248468 -0.000000000077 -1036.54414248468 0.000000000007 -1036.54414248 11 1.031726813529e+03 -5.097402892359e+03 1.694208281784e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022718. IVT= 174564 IEndB= 174564 NGot= 402653184 MDV= 73478895 LenX= 73478895 LenY= 73427378 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= 25651 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -76.368121 -18.755485 -9.938048 -9.921072 -9.914643 -9.908208 -9.908064 -9.906736 -9.906492 -9.905743 -9.903430 -9.902861 -9.902508 -9.901624 -9.900945 -9.900686 -9.898617 -9.882458 -6.342678 -4.562019 -4.558495 -4.553068 -0.897924 -0.779260 -0.773219 -0.712461 -0.696970 -0.674941 -0.673041 -0.669040 -0.636364 -0.612251 -0.551323 -0.547048 -0.541152 -0.530282 -0.522510 -0.494528 -0.458376 -0.452941 -0.418868 -0.413767 -0.410130 -0.406573 -0.404164 -0.397146 -0.374808 -0.371399 -0.368659 -0.367911 -0.358402 -0.348465 -0.343780 -0.341939 -0.326695 -0.319143 -0.313094 -0.306101 -0.303544 -0.299204 -0.292833 -0.291371 -0.274967 -0.229119 -0.225395 -0.221880 -0.219361 -0.203331 -0.196835 -0.043757 -0.043034 -0.037241 -0.033662 -0.013495 0.028246 0.067569 0.084928 0.090779 0.092205 0.097115 0.106080 0.112511 0.122810 0.127256 0.131809 0.134153 0.136751 0.141027 0.145053 0.150807 0.158442 0.159547 0.165121 0.170282 0.174120 0.175947 0.185642 0.189646 0.193217 0.198294 0.205591 0.217854 0.228079 0.236114 0.237750 0.262204 0.268091 0.268795 0.276070 0.279861 0.283391 0.286603 0.290712 0.296761 0.298339 0.304605 0.312040 0.321617 0.324926 0.331532 0.334739 0.341206 0.344433 0.354446 0.360090 0.361409 0.368536 0.369901 0.374086 0.379105 0.382341 0.389329 0.398579 0.408755 0.410003 0.412309 0.422968 0.428649 0.440961 0.441851 0.447250 0.448115 0.467328 0.478695 0.486426 0.504535 0.523686 0.526856 0.538476 0.547015 0.567089 0.587291 0.607677 0.614103 0.616088 0.627544 0.636400 0.645205 0.656955 0.662978 0.672719 0.703859 0.727012 0.733653 0.748051 0.781541 0.795366 0.854192 0.877679 0.894948 0.904012 0.909428 0.914974 0.925711 0.932188 0.934395 0.949884 0.976450 0.988503 0.998634 1.017992 1.024365 1.039869 1.056555 1.080923 1.083805 1.087475 1.102392 1.114107 1.141185 1.147277 1.160569 1.173358 1.179477 1.231950 1.242832 1.257217 1.298559 1.314702 1.336083 1.373586 1.484825 1.496727 1.615205 4.700304 4.776454 4.847537 6.412283 22.305912 22.335877 22.492749 22.531619 22.538580 22.550916 22.557405 22.623465 22.628904 22.633137 22.661464 22.669365 22.679377 22.692009 22.773424 22.781526 41.491939 166.801063 106.131015 29.119581 15.960835 15.956393 15.956024 15.956058 15.955910 15.956285 15.955225 15.955176 15.955148 15.956052 15.955903 15.956355 15.954851 15.955222 15.954948 15.956855 15.601460 14.663741 14.668406 14.676749 2.539405 1.479725 1.482739 1.489435 1.539504 1.603340 1.550542 1.604169 1.618162 1.520950 1.585723 1.433767 1.433135 1.519975 1.450266 1.592148 1.020660 1.059829 1.250478 1.230991 1.171893 1.257549 1.239175 1.398500 1.195168 1.204566 1.244044 1.206328 1.246285 1.316150 1.202973 1.226901 1.238911 1.168737 1.133469 1.219310 1.430662 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2.978289 2.942623 2.948133 2.910429 3.030069 2.931988 2.964064 2.987847 2.961757 2.971014 2.933755 3.043771 2.956910 3.023416 2.619402 2.639273 2.696320 2.664742 2.718897 2.761334 2.602596 2.713362 2.679603 2.707456 2.698413 2.773281 2.783628 2.676558 2.671673 2.696248 2.841936 2.905629 2.935279 4.915857 11.476177 11.471573 11.472850 25.512090 57.408732 57.406851 57.405024 57.410538 57.410738 57.406489 57.406585 57.395483 57.388874 57.400574 57.387564 57.393137 57.394366 57.388591 57.381016 57.380539 105.850344 431.515492 1.031726813529D+03 PT3599S Fri Mar 9 14:03:48 2018 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 31 32 33 34 35 36 37 P O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.759944 -0.542266 -0.904111 -0.908041 0.481573 0.464814 -0.392864 -0.375228 -0.393597 -0.399152 -0.242983 -0.224429 -0.225100 -0.233219 -0.234933 -0.249779 -0.247752 -0.679206 0.269503 0.277914 0.271841 0.267752 0.242942 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144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 0.74259 1.22674 0.96139 1.02101 1.03190 0.83817 1.82402 1.82292 1.83633 0.16817 0.16865 0.16444 0.47278 0.45516 0.63261 0.19559 0.17175 0.53450 1.13247 0.85940 0.93821 0.97587 1.13585 1.12359 1.11799 0.39525 0.41105 0.44176 1.17424 0.81413 0.70477 0.86138 0.88602 0.90694 0.89949 0.15360 0.23924 0.25589 1.17424 0.81415 0.70456 0.85196 0.87292 0.89720 0.92042 0.14795 0.20711 0.32058 1.17442 0.81399 0.75518 0.39243 0.89717 0.85377 0.82206 -0.20127 -0.03582 0.03494 1.17442 0.81404 0.75448 0.38616 0.82678 0.84308 0.90311 0.03135 -0.01849 -0.18847 1.17440 0.81406 0.75246 0.54943 0.92969 0.85693 0.82172 0.15377 0.15697 0.19227 1.17440 0.81407 0.75220 0.54760 0.84113 0.86074 0.90753 0.12237 0.18680 0.15519 1.17440 0.81404 0.75366 0.54929 0.91049 0.86761 0.83040 0.00946 0.20851 0.25199 1.17440 0.81406 0.75292 0.54708 0.84810 0.84928 0.91047 0.17230 0.14283 0.19083 1.17446 0.81429 0.74930 0.59086 0.83999 0.87101 0.85529 0.11412 0.10513 0.11186 1.17442 0.81415 0.75604 0.51721 0.91221 0.86543 0.82407 -0.03499 0.18689 0.20723 1.17442 0.81415 0.75601 0.52215 0.84122 0.84499 0.91535 0.15019 0.08764 0.11882 1.17442 0.81415 0.75566 0.51703 0.92984 0.85472 0.81800 0.10229 0.10690 0.15769 1.17443 0.81415 0.75624 0.51805 0.83556 0.85312 0.91262 0.10708 0.16200 0.09449 1.17442 0.81418 0.75458 0.53280 0.93160 0.85290 0.81849 0.11777 0.09539 0.15238 1.17442 0.81418 0.75489 0.53225 0.84988 0.85955 0.89321 0.19150 0.17250 -0.00055 1.17424 0.81436 0.72812 0.67055 0.91602 0.89025 0.90509 0.21011 0.16817 0.18682 0.50564 0.22456 0.50685 0.22263 0.50612 0.21689 0.50721 0.22287 0.51619 0.25047 0.51557 0.24656 0.51443 0.23817 0.51619 0.24973 0.51586 0.28589 0.51554 0.27482 0.51629 0.25982 0.51608 0.25821 0.51643 0.25827 0.51603 0.25770 0.51610 0.25700 0.51584 0.25517 0.50766 0.28959 0.50918 0.26614 0.50890 0.26482 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 31 32 33 34 35 36 37 P O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.731297 -0.531437 -0.895697 -0.911108 0.493123 0.473529 -0.401709 -0.362036 -0.369841 -0.402270 -0.226306 -0.222671 -0.224955 -0.230691 -0.227720 -0.244519 -0.241827 -0.663740 0.269795 0.270526 0.276989 0.269922 0.233342 0.237869 0.247399 0.234082 0.198248 0.209636 0.223888 0.225712 0.225307 0.226276 0.226896 0.228993 0.202752 0.224672 0.226273 0.00000 4.14670485e-02 2.12854465e-02 1.54975436e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1054 0.0541 0.3939 0.4113 -107.0464 -110.1355 -112.2522 6.0413 0.3659 -0.6029 2.7650 -0.3241 -2.4409 6.0413 0.3659 -0.6029 -53.3232 45.9432 -18.0298 -5.3586 43.3707 16.7662 11.7205 20.5869 17.3137 -15.9570 -5951.8385 -2329.9576 -562.6468 -1.8530 213.5173 -127.0591 -10.4868 131.2448 -7.3101 -1331.8998 -1092.3180 -474.1015 20.6296 -22.6793 -36.7539 0 -1036.5441425 7.285E-9 1.478E-5 2.0557017,-0.2409864,-1.8147153,4.491548,0.272023,-0.4482522 C01 [X(C16H19O1P1)] 0.041467 0.0212854 0.1549754 @ 0.000000947 0.000055868 0.000045346 -0.000040918 -0.000053105 -0.000050890 0.000019729 -0.000002058 0.000002170 0.000055341 0.000030578 0.000003546 -0.000015261 -0.000019192 0.000013951 -0.000036573 -0.000019649 -0.000004806 0.000008411 0.000005577 0.000000687 0.000004851 -0.000006231 0.000007158 0.000004241 0.000003107 0.000007526 -0.000000596 0.000012742 0.000003595 0.000023773 0.000025525 0.000006797 -0.000001029 -0.000000761 0.000004244 -0.000001876 -0.000005151 0.000005979 -0.000001845 0.000000986 -0.000000318 0.000001931 0.000000655 0.000003089 -0.000005508 0.000000200 -0.000000964 0.000004533 0.000005578 0.000003616 -0.000021215 -0.000011539 0.000014429 0.000009695 0.000017069 -0.000010281 0.000004702 -0.000001759 -0.000007904 -0.000000658 -0.000016414 -0.000005120 -0.000013487 -0.000009781 -0.000005533 -0.000000734 -0.000003608 0.000003119 -0.000001597 -0.000002306 0.000000737 -0.000000313 0.000002338 -0.000007269 0.000001609 0.000001835 0.000002145 -0.000004353 -0.000004630 -0.000006210 -0.000001756 -0.000005545 -0.000003848 -0.000000921 -0.000001910 0.000004152 -0.000000566 -0.000003014 0.000005434 -0.000000873 0.000001671 -0.000002202 0.000002071 0.000003374 0.000004768 -0.000000539 -0.000001836 0.000000559 -0.000000118 -0.000000703 0.000008090 0.000002512 0.000000931 -0.000014308 0.000002565 0.000001268 -0.000016054 0.000003825 -0.000000110 -0.000015432 239.1443609999999 AuxInfo=1/0/N:18,11,16,17,12,14,13,15,7,9,8,10,3,4,5,6,2,1/E:(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3/rA:37POCCC3C3C3C3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s3;s4;s5;s6;s5;s6;s2;s7;s8;s9;s10;s12s14;s13s15;s11;s3;s3;s4;s4;s7;s8;s9;s10;s11;s11;s12;s13;s14;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000274826 EM64L-G09RevD.01 9-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C16H19OP)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 239.1443609999999 0 1 AuxInfo=1/0/N:18,11,16,17,12,14,13,15,7,9,8,10,3,4,5,6,2,1/E:(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3/rA:37POCCC3C3C3C3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s3;s4;s5;s6;s5;s6;s2;s7;s8;s9;s10;s12s14;s13s15;s11;s3;s3;s4;s4;s7;s8;s9;s10;s11;s11;s12;s13;s14;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26430.inp" -scrdir="/scratch/" chk=000274826-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000274826 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 31 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 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 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| 0.000269 0.000053 0.085852 0.028401 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.962453e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1334.9236606531 226 520 226 69 69 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 37 37 37 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 0 0 0 0 0 0 0 239.1443609999999 AuxInfo=1/0/N:18,11,16,17,12,14,13,15,7,9,8,10,3,4,5,6,2,1/E:(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3/rA:37POCCC3C3C3C3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s3;s4;s5;s6;s5;s6;s2;s7;s8;s9;s10;s12s14;s13s15;s11;s3;s3;s4;s4;s7;s8;s9;s10;s11;s11;s12;s13;s14;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.805878 0.000000 1.929820 2.789977 0.000000 1.929572 2.733477 2.910095 0.000000 2.862542 3.367250 1.511950 4.306123 0.000000 2.871584 4.129872 3.387520 1.513377 4.837711 0.000000 3.703974 4.550594 2.553170 5.233293 1.420108 5.488129 0.000000 3.502059 4.981545 4.316240 2.549917 5.611421 1.421648 5.993278 0.000000 3.619174 3.387490 2.546203 5.053183 1.421141 5.861715 2.441495 6.752590 0.000000 3.838596 4.969750 3.653266 2.553991 5.105455 1.420112 5.741155 2.440393 6.138439 0.000000 2.801860 1.481469 3.909654 4.022183 4.027751 5.396606 5.021779 6.031514 3.761664 6.361655 0.000000 4.899519 5.487057 3.852871 6.551970 2.463843 6.887208 1.412972 7.353803 2.822305 7.146839 5.667246 0.000000 4.754672 6.316928 5.248109 3.851168 6.486916 2.465025 6.669101 1.412260 7.738743 2.821159 7.387461 8.015172 0.000000 4.835594 4.568064 3.847793 6.408781 2.463737 7.188499 2.821121 7.985163 1.412931 7.469660 4.587168 2.443434 8.925481 0.000000 5.009571 6.309106 4.719092 3.854929 6.055927 2.464958 6.445113 2.821224 7.210328 1.413605 7.661220 7.827419 2.443354 8.468792 0.000000 5.376690 5.500259 4.364335 7.061549 2.852525 7.636402 2.451123 8.252933 2.451853 7.911979 5.484994 1.414479 9.052928 1.414604 8.744812 0.000000 5.393853 6.891343 5.424374 4.367056 6.688973 2.853776 6.880953 2.450909 7.947928 2.451215 8.114251 8.240522 1.414807 9.150759 1.414051 9.285503 0.000000 4.109815 2.411957 4.989496 4.951038 5.084141 6.429824 6.210216 7.204662 4.476435 7.290589 1.528887 6.742486 8.588172 5.188407 8.661909 6.300065 9.243513 0.000000 2.474776 2.761086 1.105146 2.900318 2.176612 3.526754 3.419268 4.710357 2.722256 3.568537 4.052968 4.602341 5.664411 4.110109 4.757864 4.883101 5.689875 4.842082 0.000000 2.477964 3.731625 1.104711 3.065719 2.177603 3.010654 2.707276 3.824314 3.436840 3.051598 4.882862 4.103656 4.518725 4.617556 3.887620 4.888929 4.550761 6.027635 1.798131 0.000000 2.484321 2.689988 2.948725 1.104377 4.346159 2.188069 5.467933 3.469288 4.884112 2.690284 4.115994 6.750742 4.645434 6.286592 4.096883 7.104684 4.900880 4.768048 2.520419 3.251726 0.000000 2.458734 2.935209 3.864611 1.104489 5.150236 2.178914 6.066380 2.786161 5.786699 3.374896 3.977757 7.328918 4.154923 7.098949 4.571880 7.785397 4.888817 4.810007 3.871660 4.102618 1.786846 0.000000 3.780729 4.998461 2.760149 5.139358 2.179587 5.107122 1.097103 5.425506 3.436954 5.331507 5.583736 2.176793 5.927532 3.918216 5.843353 3.442891 6.126806 6.887613 3.741267 2.491659 5.523266 5.989106 0.000000 3.406757 4.829986 4.642675 2.751318 5.815819 2.179981 6.171436 1.097101 6.890300 3.435450 5.661284 7.459680 2.176721 8.064999 3.918317 8.320796 3.443090 6.875438 5.133637 4.332263 3.809515 2.639461 5.652328 0.000000 3.621349 2.914860 2.740620 4.798298 2.175430 5.789963 3.433286 6.821314 1.096358 6.060641 3.380145 3.918648 7.900698 2.181401 7.255090 3.446087 8.097318 3.797790 2.518655 3.759341 4.435559 5.464616 4.340478 6.965626 0.000000 4.004008 4.811332 3.491241 2.759418 4.922229 2.178952 5.734742 3.435867 5.783301 1.096999 6.274565 7.098436 3.918129 7.137348 2.177297 7.714547 3.442827 7.037273 3.092162 3.057376 2.444965 3.663828 5.496470 4.343662 5.579650 0.000000 2.980174 2.135508 4.489035 4.105540 4.720756 5.417046 5.548049 5.816638 4.671139 6.559038 1.109835 6.225876 7.183425 5.458564 7.798858 6.191294 8.074958 2.186447 4.770805 5.330027 4.431591 3.820087 5.958427 5.261154 4.413480 6.638238 0.000000 3.064019 2.133251 3.832815 4.643393 3.538595 5.883180 4.367303 6.472545 3.150105 6.781129 1.108953 4.804338 7.755417 3.731678 8.016739 4.533238 8.452387 2.186357 4.143314 4.819814 4.780567 4.770660 5.039908 6.127704 3.012273 6.699140 1.798175 0.000000 5.701979 6.452192 4.728306 7.343981 3.453109 7.532847 2.176538 7.848639 3.918388 7.778140 6.587995 1.096099 8.375357 3.438469 8.311137 2.180024 8.599119 7.723335 5.549023 4.800504 7.632648 8.113125 2.502060 7.940983 5.014728 7.822342 7.046103 5.701308 0.000000 5.470645 7.075173 6.110594 4.724797 7.251492 3.454370 7.296778 2.176012 8.531667 3.917173 8.017970 8.581993 1.096027 9.654598 3.438048 9.682931 2.179983 9.272705 6.624453 5.387607 5.605050 4.878303 6.483965 2.502457 8.755994 5.014141 7.691745 8.359891 8.842784 0.000000 5.604266 5.019322 4.721149 7.115879 3.453144 8.018234 3.917294 8.878843 2.176102 8.300455 4.868225 3.438470 9.878545 1.096190 9.363406 2.180110 10.105025 5.163866 4.812927 5.569589 6.891669 7.741032 5.014392 8.932036 2.509095 7.885305 5.805121 4.027019 4.346972 10.630062 0.000000 5.861197 7.062141 5.287977 4.729391 6.555582 3.453691 6.930581 3.917199 7.664354 2.176700 8.462127 8.269164 3.438562 8.893233 1.095999 9.166296 2.179954 9.393108 5.203339 4.426626 4.782749 5.500782 6.347978 5.014291 7.698103 2.502125 8.692300 8.787263 8.735791 4.346770 9.765882 0.000000 6.419562 6.470505 5.460186 8.138722 3.948369 8.721214 3.444814 9.301610 3.445777 8.997470 6.306343 2.182361 10.080062 2.183162 9.801742 1.095852 10.318686 7.026395 5.958846 5.965233 8.182051 8.834992 4.348161 9.337542 4.353043 8.796858 6.990313 5.290731 2.514311 10.673134 2.515388 10.202577 0.000000 6.437249 7.969509 6.376686 5.462754 7.569180 3.949471 7.637241 3.444546 8.865078 3.445045 9.180387 8.952168 2.182845 10.020702 2.182123 10.065340 1.095699 10.330107 6.661214 5.433954 5.977283 5.964619 6.804424 4.348511 9.067614 4.348352 9.127536 9.483295 9.215754 2.514587 11.000054 2.514795 11.069631 0.000000 4.958308 3.389352 5.894384 5.931030 5.812652 7.393170 6.813334 8.063760 5.115989 8.318475 2.176597 7.175629 9.451386 5.588219 9.671342 6.628649 10.184395 1.106186 5.840609 6.934808 5.830830 5.714415 7.528032 7.635342 4.538330 8.109644 2.532754 2.533659 8.102576 10.067828 5.441258 10.432051 7.225573 11.264922 0.000000 4.410368 2.660263 4.860924 5.236516 4.836826 6.684501 6.049453 7.615072 4.000626 7.359618 2.177133 6.512907 8.957828 4.670200 8.742945 5.922101 9.465334 1.103924 4.552590 5.945330 4.862090 5.286862 6.832672 7.428153 3.165339 6.957560 3.103747 2.531916 7.549235 9.726363 4.509043 9.371298 6.626474 10.543934 1.793345 0.000000 4.350579 2.659138 5.388209 4.765006 5.752308 6.276890 6.944629 7.066212 5.274988 7.152731 2.177193 7.616469 8.467293 6.131368 8.540969 7.263595 9.128422 1.103718 5.124045 6.361148 4.516863 4.449323 7.531049 6.732726 4.511435 6.895025 2.533632 3.103330 8.604762 9.159095 6.141799 9.278891 8.042406 10.223644 1.794676 1.789046 0.000000 C16H19OP 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 0 0 0 0 0 0 0 239.1443609999999 AuxInfo=1/0/N:18,11,16,17,12,14,13,15,7,9,8,10,3,4,5,6,2,1/E:(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3/rA:37POCCC3C3C3C3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s3;s4;s5;s6;s5;s6;s2;s7;s8;s9;s10;s12s14;s13s15;s11;s3;s3;s4;s4;s7;s8;s9;s10;s11;s11;s12;s13;s14;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5257620 0.2101205 0.1648221 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= 11325 NPrTT= 56379 LenC2= 9979 LenP2D= 31207. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 1.13D-03 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 220 220 220 220 220 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1036.15050855305 -1036.20800976981 -0.057501216756 -1036.46801376236 -0.260003992551 -1036.44946669956 0.018547062801 -1036.54150742875 -0.092040729196 -1036.54363462143 -0.002127192672 -1036.54374361916 -0.000108997735 -1036.54389422205 -0.000150602886 -1036.54396669749 -0.000072475447 -1036.54396638466 0.000000312829 -1036.54396716199 -0.000000777323 -1036.54396722633 -0.000000064346 -1036.54396726303 -0.000000036694 -1036.54396726361 -0.000000000581 -1036.54396726373 -0.000000000124 -1036.54396726376 -0.000000000032 -1036.54396726 16 1.031727593715e+03 -5.097404265639e+03 1.694209044007e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=335023094. IVT= 174940 IEndB= 174940 NGot= 402653184 MDV= 73478519 LenX= 73478519 LenY= 73427002 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= 25651 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 402652584 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=334859088. 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.08D-14 1.00D-09 XBig12= 4.22D+02 6.50D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.08D-14 1.00D-09 XBig12= 7.87D+01 1.72D+00. 111 vectors produced by pass 2 Test12= 1.08D-14 1.00D-09 XBig12= 3.17D-01 5.86D-02. 111 vectors produced by pass 3 Test12= 1.08D-14 1.00D-09 XBig12= 5.41D-05 6.24D-04. 72 vectors produced by pass 4 Test12= 1.08D-14 1.00D-09 XBig12= 1.50D-08 1.52D-05. 4 vectors produced by pass 5 Test12= 1.08D-14 1.00D-09 XBig12= 1.85D-12 1.05D-07. 3 vectors produced by pass 6 Test12= 1.08D-14 1.00D-09 XBig12= 6.97D-16 2.46D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 523 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 200.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 259.389 -18.307 188.519 -6.170 7.433 152.563 420.886 -48.507 337.106 -22.769 24.963 312.970 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2574.400S Fri Mar 9 14:14:43 2018 -76.36809 -18.75548 -9.93805 -9.92105 -9.91465 -9.90819 -9.90805 -9.90672 -9.90647 -9.90573 -9.90339 -9.90287 -9.90252 -9.90164 -9.90092 -9.90069 -9.89863 -9.88246 -6.34266 -4.56200 -4.55848 -4.55305 -0.89792 -0.77925 -0.77323 -0.71245 -0.69697 -0.67493 -0.67304 -0.66905 -0.63635 -0.61225 -0.55132 -0.54703 -0.54116 -0.53028 -0.52251 -0.49452 -0.45837 -0.45294 -0.41886 -0.41376 -0.41013 -0.40657 -0.40417 -0.39714 -0.37480 -0.37139 -0.36865 -0.36791 -0.35840 -0.34846 -0.34378 -0.34193 -0.32669 -0.31914 -0.31310 -0.30610 -0.30353 -0.29919 -0.29284 -0.29137 -0.27496 -0.22911 -0.22539 -0.22189 -0.21937 -0.20332 -0.19683 -0.04374 -0.04302 -0.03724 -0.03368 -0.01347 0.02829 0.06758 0.08493 0.09079 0.09221 0.09712 0.10609 0.11251 0.12281 0.12727 0.13180 0.13416 0.13676 0.14103 0.14504 0.15082 0.15845 0.15958 0.16513 0.17029 0.17412 0.17595 0.18566 0.18966 0.19322 0.19830 0.20559 0.21787 0.22808 0.23611 0.23774 0.26221 0.26809 0.26879 0.27606 0.27988 0.28339 0.28662 0.29075 0.29679 0.29836 0.30461 0.31203 0.32164 0.32492 0.33157 0.33474 0.34123 0.34446 0.35446 0.36010 0.36141 0.36855 0.36992 0.37409 0.37911 0.38234 0.38932 0.39860 0.40876 0.41006 0.41238 0.42299 0.42866 0.44096 0.44185 0.44724 0.44811 0.46733 0.47870 0.48645 0.50455 0.52370 0.52690 0.53851 0.54702 0.56714 0.58727 0.60772 0.61408 0.61611 0.62755 0.63642 0.64526 0.65702 0.66303 0.67278 0.70389 0.72701 0.73372 0.74806 0.78155 0.79540 0.85421 0.87769 0.89495 0.90402 0.90943 0.91497 0.92572 0.93222 0.93441 0.94989 0.97645 0.98852 0.99862 1.01802 1.02438 1.03990 1.05653 1.08093 1.08383 1.08750 1.10239 1.11411 1.14121 1.14728 1.16057 1.17336 1.17949 1.23197 1.24283 1.25722 1.29857 1.31470 1.33609 1.37356 1.48484 1.49673 1.61522 4.70033 4.77650 4.84757 6.41231 22.30592 22.33588 22.49275 22.53164 22.53858 22.55093 22.55739 22.62348 22.62891 22.63314 22.66148 22.66938 22.67937 22.69202 22.77344 22.78152 41.49194 166.80109 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 31 32 33 34 35 36 37 P O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.731916 -0.531549 -0.895930 -0.911246 0.493395 0.473650 -0.401720 -0.362118 -0.370180 -0.402197 -0.226395 -0.222641 -0.224954 -0.230710 -0.227788 -0.244506 -0.241804 -0.663686 0.269719 0.270470 0.276965 0.269912 0.233393 0.237874 0.247496 0.234050 0.198258 0.209628 0.223876 0.225701 0.225317 0.226286 0.226892 0.228972 0.202738 0.224650 0.226269 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 15 16 17 18 P O C C C C C C C C C C C C C C C C 0.731916 -0.531549 -0.355741 -0.364369 0.493395 0.473650 -0.168327 -0.124245 -0.122683 -0.168148 0.181491 0.001236 0.000746 -0.005394 -0.001503 -0.017615 -0.012832 -0.010030 0.00000 3.56921086e-02 -2.09210757e-02 -1.56595764e-01 2.59388805e+02 -1.83065090e+01 1.88519468e+02 -6.17042755e+00 7.43271702e+00 1.52563384e+02 -14.9942 -9.0397 -5.7210 -0.0020 -0.0019 0.0020 16.2894 17.9647 22.9726 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 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.8130 17.9207 22.3727 31.4439 38.3519 57.1029 64.1922 78.0310 139.3153 156.1030 181.7071 219.7753 244.0497 276.0172 286.3359 334.3646 344.0519 360.5803 402.9775 403.6579 472.0561 475.6440 553.2478 562.7040 615.9539 616.7037 626.9358 635.1448 666.1137 703.0029 703.8618 772.8278 774.5395 799.1402 801.1821 808.7159 838.6070 850.2156 856.3355 872.7532 886.3640 919.4355 924.2552 975.0972 977.4214 988.6720 988.8357 993.8689 994.0797 1026.7632 1026.9887 1034.6294 1064.7853 1070.3880 1103.2894 1117.6540 1128.9472 1136.7278 1171.3327 1172.2296 1187.1317 1187.6926 1197.8737 1204.8747 1221.0136 1221.9646 1249.1702 1324.3609 1326.2899 1357.0030 1380.6097 1382.0231 1388.2821 1430.4763 1436.4763 1439.6445 1444.3849 1455.5065 1476.0910 1482.0270 1482.2415 1491.1244 1589.7637 1590.5590 1611.6118 1612.2090 2954.4008 2989.0891 3002.6281 3010.0903 3010.4987 3077.8204 3080.9140 3085.5258 3098.8205 3117.0312 3118.2582 3119.4657 3122.1235 3134.2023 3135.4571 3145.1583 3145.2275 3161.8729 3163.3415 2.3505 3.8235 4.0528 4.1320 4.0524 2.6122 3.8800 4.3980 4.8639 4.5669 4.9420 4.8628 1.2026 5.2111 4.6670 2.1487 1.9961 4.0236 2.8148 2.8342 3.6403 3.7737 5.2537 5.1777 6.0376 6.2589 5.2871 4.0430 4.4865 1.6750 1.7597 1.8739 2.0604 3.9568 4.0261 1.0899 1.6581 1.2684 1.2880 1.8205 2.5927 1.4416 1.4824 1.3882 1.3867 6.2624 6.1619 1.3111 1.3103 2.2180 2.2011 3.1400 1.4814 1.5623 2.1597 1.1310 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