Gaussian 09 GINC-KIMIK2030 CBGUSER 000278641 EM64L-G09RevD.01 25-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 177.05356099999995 0 1 AuxInfo=1/0/N:11,12,8,9,10,7,6,5,4,2,3,1/E:(1,2)(4,5)(10,11)/CRV:9.1,12.4/rA:28P4OOO1NCCCCCCCHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s5;s5s6;s6;s2;s3;s9;s10;s6;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16464.inp" -scrdir="/scratch/" chk=000278641.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 000278641 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 31 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 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 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 (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 1 1 1 1 2 3 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 2 3 4 5 9 10 6 7 7 8 13 14 15 16 17 18 11 19 20 12 21 22 23 24 25 26 27 28 1.6405 1.6657 1.4751 1.7465 1.4509 1.4508 1.5031 1.4945 1.5215 1.5052 1.1058 1.0945 1.0966 1.0973 1.0979 1.1002 1.5184 1.1108 1.1068 1.5171 1.1066 1.1095 1.0959 1.1002 1.0981 1.0953 1.0972 1.1054 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 1 1 5 5 7 7 8 5 5 6 6 14 6 6 6 16 16 17 2 2 2 11 11 19 3 3 3 12 12 21 9 9 9 23 23 24 10 10 10 26 26 27 1 1 1 1 1 1 2 3 5 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 3 4 5 4 5 5 9 10 6 7 8 13 8 13 13 14 15 14 15 15 16 17 18 17 18 18 11 19 20 19 20 20 12 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 104.1378 111.5099 106.0476 116.1229 99.4143 118.0003 119.6115 116.6841 121.6141 119.4199 115.7699 119.4697 120.7611 118.8152 112.8273 122.163 114.452 121.2784 120.37 110.4694 110.9044 111.1006 112.0933 108.1352 107.5876 106.8164 111.4184 100.3371 110.656 111.8072 112.8171 109.1199 111.5516 109.9344 100.9935 112.6456 111.8879 109.214 111.1198 112.488 111.1987 107.4389 107.657 106.6817 111.3642 111.5854 112.2773 107.876 107.1155 106.3354 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 5 2 4 5 2 2 3 3 4 4 1 1 1 1 1 1 1 1 1 1 8 8 13 13 5 5 5 7 7 7 13 13 13 2 2 2 19 19 19 20 20 20 3 3 3 21 21 21 22 22 22 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 2 2 2 3 3 3 5 5 5 5 5 5 9 9 9 10 10 10 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 9 9 9 10 10 10 6 7 6 7 6 7 11 19 20 12 21 22 8 13 14 15 14 15 14 15 16 17 18 16 17 18 16 17 18 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 -68.1161 165.9174 36.2415 -77.5132 45.4878 173.174 -129.3981 158.4451 -21.6206 -93.7775 104.7951 32.6383 76.1393 -165.3596 -50.235 -74.4153 51.2884 166.5702 139.5073 -0.6335 1.9665 -135.7433 -144.9181 1.2058 2.5078 148.6317 149.3875 -90.3127 29.1139 81.3455 -158.3547 -38.928 -67.8699 52.43 171.8566 170.3508 -69.1444 50.4453 58.9704 179.4751 -60.9352 -64.4706 56.0341 175.6238 -170.0628 -49.4504 69.821 65.7454 -173.6422 -54.3708 -57.7519 62.8604 -177.8682 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 141 168 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 28 28 28 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= 5886 NPrTT= 28740 LenC2= 5612 LenP2D= 18428. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 4.09D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 141 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00125 0.00229 0.00324 0.00501 0.00585 0.00943 0.01141 0.02033 0.02676 0.02788 0.03830 0.04121 0.04810 0.05191 0.05414 0.05599 0.05693 0.05711 0.05742 0.05820 0.05833 0.05846 0.05921 0.10001 0.11452 0.11684 0.11728 0.11829 0.12032 0.13435 0.13883 0.14064 0.14203 0.15617 0.15900 0.15976 0.16003 0.16007 0.16024 0.16074 0.16135 0.16291 0.16774 0.18183 0.18397 0.21415 0.22578 0.23265 0.24197 0.26587 0.27174 0.27761 0.30509 0.30917 0.31016 0.31204 0.32225 0.32620 0.32738 0.32985 0.33035 0.33144 0.33263 0.33695 0.33769 0.33912 0.33968 0.33992 0.34025 0.34170 0.34197 0.34305 0.34370 0.38691 0.39314 0.41227 0.45463 0.72223 RFO step: Lambda=-9.23885172D-08. 1 2 3 0.00098011 0.00000107 0.00000000 0.00000098 0.00000007 0.00000007 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 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 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 3.25946 3.28487 3.01001 3.35736 2.82895 2.82692 2.87735 2.87657 2.86816 2.86154 2.07741 2.07395 2.06816 2.08990 2.08690 2.08524 2.89284 2.08499 2.08885 2.89371 2.09293 2.08473 2.09153 2.08487 2.08609 2.09136 2.08630 2.08416 1.87129 1.93169 1.80943 2.02807 1.70490 2.09065 2.11298 2.06209 2.07678 2.04354 2.01781 2.01952 2.14182 2.01104 2.01917 2.04954 1.98455 2.05632 2.08932 2.02562 1.92719 1.92884 1.93063 1.89264 1.89555 1.88791 1.94094 1.79807 1.90413 1.94865 1.95543 1.90995 1.95073 1.91148 1.79934 1.94441 1.95230 1.89979 1.91485 1.93413 1.93165 1.89135 1.88826 1.90255 1.91479 1.93063 1.92985 1.88807 1.89675 1.90292 -1.04678 3.00829 0.74526 -1.43324 0.73737 2.98334 3.13263 1.93288 -1.23262 -2.43237 0.96990 -0.22985 1.59902 -2.59448 -0.56649 -1.42186 0.74156 2.76173 2.42928 -0.01158 0.02538 -2.42187 -2.61445 0.01759 0.01598 2.64803 2.77902 -1.41014 0.68019 1.56509 -2.62407 -0.53374 -1.06317 1.03085 3.12119 3.03450 -1.16084 0.95204 1.03680 3.12465 -1.04566 -1.11255 0.97529 3.08817 -3.06273 -0.98116 1.12865 1.07566 -3.12596 -1.01615 -1.05513 1.02644 3.13625 -0.00006 -0.00007 0.00016 -0.00004 -0.00009 -0.00008 -0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00005 0.00002 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00024 -0.00005 -0.00013 -0.00008 -0.00025 -0.00012 0.00018 0.00003 0.00003 0.00001 -0.00002 -0.00002 -0.00002 -0.00002 0.00003 0.00003 -0.00001 0.00002 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00005 -0.00004 0.00021 -0.00003 -0.00010 -0.00025 -0.00006 0.00025 0.00000 0.00000 0.00034 0.00044 0.00001 -0.00008 0.00013 -0.00024 0.00013 -0.00012 0.00021 -0.00021 0.00010 0.00008 0.00004 -0.00010 -0.00002 0.00003 0.00001 0.00004 -0.00008 0.00013 0.00013 -0.00014 0.00001 -0.00004 -0.00009 0.00016 0.00009 -0.00003 -0.00010 -0.00002 -0.00008 0.00014 0.00000 0.00003 -0.00004 -0.00006 0.00002 -0.00010 0.00000 -0.00007 0.00015 0.00000 0.00005 0.00023 0.00001 -0.00038 -0.00042 -0.00029 0.00056 0.00009 0.00074 0.00027 0.00052 0.00005 0.00042 0.00029 0.00037 -0.00040 -0.00039 -0.00029 -0.00059 -0.00072 0.00051 0.00025 -0.00017 -0.00023 -0.00010 -0.00016 0.00198 0.00198 0.00195 0.00199 0.00199 0.00196 0.00201 0.00202 0.00199 -0.00019 -0.00012 -0.00009 -0.00022 -0.00014 -0.00012 -0.00007 0.00001 0.00003 0.00050 0.00037 0.00030 0.00038 0.00025 0.00018 0.00050 0.00036 0.00030 -0.00015 -0.00018 -0.00003 -0.00017 -0.00013 -0.00014 -0.00008 -0.00016 0.00000 -0.00003 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00002 0.00002 -0.00001 0.00001 0.00006 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00004 0.00002 0.00002 -0.00006 0.00003 0.00009 -0.00011 0.00003 0.00011 0.00019 0.00024 0.00013 0.00001 0.00016 0.00007 0.00001 -0.00012 0.00007 -0.00015 0.00001 0.00015 -0.00006 -0.00001 -0.00007 0.00011 0.00001 -0.00001 -0.00004 0.00005 -0.00002 -0.00006 0.00008 -0.00005 -0.00001 0.00011 -0.00013 -0.00006 -0.00001 0.00007 0.00001 0.00013 -0.00010 -0.00004 -0.00003 0.00003 0.00002 0.00005 0.00002 -0.00001 0.00003 -0.00006 -0.00002 0.00010 0.00002 0.00001 0.00016 0.00016 0.00016 -0.00035 -0.00054 -0.00035 -0.00054 -0.00031 -0.00050 -0.00040 -0.00029 -0.00033 -0.00004 -0.00007 -0.00014 -0.00013 -0.00014 0.00028 0.00050 0.00004 0.00022 -0.00009 0.00009 0.00101 0.00098 0.00096 0.00105 0.00101 0.00099 0.00114 0.00110 0.00108 -0.00006 -0.00008 -0.00015 -0.00012 -0.00014 -0.00021 -0.00013 -0.00015 -0.00022 0.00006 0.00014 0.00011 0.00015 0.00023 0.00021 0.00009 0.00017 0.00014 -0.00015 -0.00015 0.00021 -0.00022 -0.00026 -0.00022 -0.00034 -0.00028 0.00019 0.00000 0.00002 0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00005 0.00002 0.00000 0.00008 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00024 -0.00010 -0.00007 -0.00016 -0.00017 0.00028 0.00011 0.00019 0.00058 0.00057 0.00002 0.00007 0.00020 -0.00023 0.00001 -0.00006 0.00006 -0.00021 0.00025 0.00001 0.00004 -0.00017 0.00009 0.00004 0.00000 0.00000 -0.00003 0.00011 0.00008 -0.00006 -0.00004 -0.00004 0.00001 0.00003 0.00003 -0.00004 -0.00002 0.00000 0.00006 0.00004 -0.00004 0.00000 -0.00001 -0.00004 0.00008 -0.00009 -0.00001 -0.00004 0.00009 -0.00002 0.00015 0.00025 0.00002 -0.00021 -0.00026 -0.00013 0.00020 -0.00045 0.00038 -0.00027 0.00021 -0.00045 0.00003 0.00001 0.00004 -0.00044 -0.00046 -0.00043 -0.00073 -0.00086 0.00079 0.00076 -0.00013 -0.00001 -0.00019 -0.00007 0.00299 0.00296 0.00291 0.00303 0.00300 0.00295 0.00315 0.00312 0.00307 -0.00025 -0.00019 -0.00024 -0.00033 -0.00028 -0.00033 -0.00020 -0.00014 -0.00019 0.00056 0.00050 0.00041 0.00054 0.00048 0.00039 0.00059 0.00053 0.00044 3.25932 3.28472 3.01022 3.35714 2.82869 2.82670 2.87701 2.87628 2.86835 2.86154 2.07744 2.07396 2.06814 2.08988 2.08689 2.08524 2.89289 2.08500 2.08885 2.89379 2.09294 2.08474 2.09155 2.08488 2.08608 2.09135 2.08631 2.08414 1.87153 1.93160 1.80936 2.02791 1.70474 2.09093 2.11309 2.06227 2.07736 2.04411 2.01782 2.01959 2.14202 2.01081 2.01918 2.04949 1.98461 2.05611 2.08957 2.02564 1.92723 1.92867 1.93072 1.89268 1.89555 1.88791 1.94092 1.79818 1.90420 1.94859 1.95538 1.90990 1.95074 1.91152 1.79936 1.94437 1.95228 1.89979 1.91490 1.93417 1.93160 1.89135 1.88825 1.90252 1.91487 1.93055 1.92984 1.88803 1.89684 1.90290 -1.04663 3.00854 0.74528 -1.43345 0.73710 2.98321 3.13284 1.93243 -1.23224 -2.43265 0.97011 -0.23030 1.59905 -2.59448 -0.56645 -1.42230 0.74110 2.76130 2.42855 -0.01243 0.02616 -2.42111 -2.61458 0.01758 0.01580 2.64796 2.78201 -1.40718 0.68310 1.56812 -2.62108 -0.53079 -1.06002 1.03397 3.12426 3.03425 -1.16103 0.95180 1.03647 3.12437 -1.04599 -1.11275 0.97515 3.08798 -3.06216 -0.98066 1.12906 1.07620 -3.12548 -1.01577 -1.05454 1.02697 3.13669 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000157 0.000021 0.004681 0.000980 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.535317e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 1 1 2 3 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 2 3 4 5 9 10 6 7 7 8 13 14 15 16 17 18 11 19 20 12 21 22 23 24 25 26 27 28 1.7248 1.7383 1.5928 1.7766 1.497 1.4959 1.5226 1.5222 1.5178 1.5143 1.0993 1.0975 1.0944 1.1059 1.1043 1.1035 1.5308 1.1033 1.1054 1.5313 1.1075 1.1032 1.1068 1.1033 1.1039 1.1067 1.104 1.1029 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 2 2 2 3 3 4 1 1 1 1 5 5 7 7 8 5 5 6 6 14 6 6 6 16 16 17 2 2 2 11 11 19 3 3 3 12 12 21 9 9 9 23 23 24 10 10 10 26 26 27 1 1 1 1 1 1 2 3 5 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 3 4 5 4 5 5 9 10 6 7 8 13 8 13 13 14 15 14 15 15 16 17 18 17 18 18 11 19 20 19 20 20 12 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 107.2171 110.6778 103.6727 116.1997 97.6838 119.7854 121.0649 118.1489 118.9905 117.0863 115.6117 115.7098 122.7172 115.2239 115.6902 117.4303 113.7065 117.8185 119.7092 116.0596 110.4201 110.5142 110.6167 108.4403 108.6071 108.1691 111.2079 103.0217 109.0985 111.6494 112.0378 109.4318 111.7685 109.5199 103.0943 111.4064 111.8586 108.85 109.7126 110.8174 110.6752 108.3665 108.1894 109.0084 109.7096 110.6171 110.572 108.1785 108.6757 109.0292 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 4 5 2 4 5 2 2 3 3 4 4 1 1 1 1 1 1 1 1 1 1 8 8 13 13 5 5 5 7 7 7 13 13 13 2 2 2 19 19 19 20 20 20 3 3 3 21 21 21 22 22 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 2 2 2 3 3 3 5 5 5 5 5 5 9 9 9 10 10 10 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 9 9 9 10 10 10 6 7 6 7 6 7 11 19 20 12 21 22 8 13 14 15 14 15 14 15 16 17 18 16 17 18 16 17 18 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 -59.9761 172.3624 42.7004 -82.1185 42.248 170.9329 179.4867 110.7458 -70.6239 -139.3647 55.5713 -13.1696 91.6172 -148.653 -32.4577 -81.4666 42.4882 158.2356 139.1874 -0.6633 1.4539 -138.7629 -149.7972 1.0077 0.9158 151.7207 159.2259 -80.7952 38.9722 89.6728 -150.3484 -30.5809 -60.9154 59.0635 178.8309 173.864 -66.5113 54.5478 59.4044 179.0291 -59.9118 -63.7447 55.88 176.9391 -175.4813 -56.2165 64.6667 61.6307 -179.1045 -58.2213 -60.4543 58.8105 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 177.05356099999995 AuxInfo=1/0/N:11,12,8,9,10,7,6,5,4,2,3,1/E:(1,2)(4,5)(10,11)/CRV:9.1,12.4/rA:28P4OOO1NCCCCCCCHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s5;s5s6;s6;s2;s3;s9;s10;s6;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.640548 0.000000 1.665695 2.607846 0.000000 1.475145 2.577233 2.667274 0.000000 1.746535 2.706641 2.603200 2.765058 0.000000 2.839335 3.951427 2.882120 3.820966 1.503074 0.000000 2.801478 4.075221 3.500920 3.256478 1.494515 1.521456 0.000000 4.069333 4.807065 4.043759 5.197752 2.547969 1.505217 2.631181 0.000000 2.673718 1.450899 3.212902 3.902985 3.010030 4.027523 4.501104 4.433936 0.000000 2.655107 3.272050 1.450753 3.135044 3.982356 4.287656 4.799328 5.454016 4.046109 0.000000 3.316055 2.453484 3.042652 4.658763 3.722018 4.281411 5.161056 4.567106 1.518386 3.663159 0.000000 3.267040 4.245222 2.454245 3.086955 4.600233 4.847639 5.030001 6.202544 5.278948 1.517115 5.116336 0.000000 3.008733 4.252362 2.462028 3.932806 2.262168 1.105799 2.271437 2.186308 4.430107 3.712144 4.371794 4.199715 0.000000 2.994996 4.485122 3.633003 2.989855 2.274432 2.289530 1.094505 3.564467 5.179076 4.719562 5.805502 4.613057 2.623244 0.000000 3.655372 4.712804 4.530442 4.026644 2.189261 2.281314 1.096595 2.866944 5.011801 5.850971 5.828845 6.089579 3.194584 1.799978 0.000000 4.954505 5.841872 4.823044 5.955067 3.431481 2.156040 3.084148 1.097331 5.526689 6.180532 5.594028 6.784104 2.590667 3.862306 3.184006 0.000000 4.316422 4.818477 3.996820 5.614980 3.069052 2.158915 3.524614 1.097893 4.208642 5.322993 4.019221 6.274153 2.498251 4.421031 3.887683 1.777495 0.000000 4.322426 4.831498 4.651366 5.420035 2.660477 2.173009 2.819528 1.100237 4.341129 6.095591 4.744893 6.882392 3.106181 3.879723 2.694332 1.773211 1.764885 0.000000 3.507187 1.979259 4.189375 4.513514 3.948638 5.075432 5.408332 5.421115 1.110833 4.832343 2.189199 6.035736 5.527733 6.069438 5.813788 6.518408 5.195352 5.191256 0.000000 2.872293 2.112607 3.563139 4.142915 2.531118 3.495492 3.946450 3.665436 1.106812 4.672702 2.198624 5.816679 4.126629 4.788899 4.280595 4.758500 3.545096 3.384808 1.806768 0.000000 2.827845 2.892888 2.103313 3.256583 4.365377 4.953182 5.383901 6.052966 3.713196 1.106592 3.388143 2.195217 4.551556 5.378734 6.367237 6.891144 5.871290 6.556401 4.289910 4.544462 0.000000 3.516291 4.033256 1.987356 4.184065 4.570741 4.584073 5.373254 5.566720 4.501544 1.109505 3.748242 2.188067 3.845716 5.367811 6.436391 6.220870 5.258272 6.320955 5.325464 5.107980 1.806559 0.000000 4.332131 3.400136 4.052892 5.702981 4.476174 4.908045 5.890472 4.875092 2.169277 4.680982 1.095938 6.160084 5.059579 6.641394 6.451770 5.871384 4.167567 4.956078 2.536091 2.583448 4.406980 4.622320 0.000000 3.109164 2.824245 2.416449 4.520327 3.338326 3.552837 4.638828 3.863651 2.189524 3.201588 1.100248 4.634798 3.467097 5.253335 5.401036 4.813130 3.261478 4.265810 3.118531 2.554377 3.263783 3.121795 1.770411 0.000000 3.617903 2.662836 3.181429 4.771640 4.439723 5.049229 5.857576 5.513246 2.171867 3.342286 1.098057 4.814588 4.983085 6.357529 6.614041 6.512972 4.976347 5.768330 2.550678 3.109515 2.816860 3.393197 1.771111 1.763484 0.000000 4.282646 5.073484 3.401537 4.034565 5.676133 5.897982 6.120693 7.214496 6.087162 2.170723 5.791812 1.095309 5.187066 5.671463 7.180712 7.776058 7.213467 7.925088 6.764858 6.727431 2.591045 2.531288 6.800320 5.357670 5.319021 0.000000 3.573358 4.830204 2.663105 3.430262 4.558463 4.505392 4.699465 5.866193 5.776528 2.174885 5.597622 1.097165 3.728037 4.177046 5.768017 6.290435 6.016957 6.643223 6.648001 6.144776 3.108450 2.567446 6.604423 4.939326 5.459763 1.772354 0.000000 3.038513 4.035734 2.830382 2.386448 4.487372 4.992803 4.852108 6.431663 5.276381 2.189740 5.419317 1.105382 4.543029 4.335253 5.834649 7.051382 6.644476 6.981718 5.937646 5.790407 2.540138 3.119664 6.506485 5.083261 5.155044 1.770369 1.762911 0.000000 0.9185653 0.6991176 0.5636278 -9.95592 -9.95271 -9.95243 -9.94109 -9.89411 -9.88722 -9.88011 -6.47283 -4.68912 -4.68845 -4.68736 -1.00419 -0.94960 -0.91564 -0.89550 -0.70297 -0.68823 -0.67722 -0.62902 -0.58436 -0.57332 -0.54379 -0.50431 -0.48056 -0.46825 -0.43205 -0.41518 -0.41404 -0.39630 -0.39159 -0.38681 -0.36699 -0.35800 -0.34558 -0.34307 -0.33465 -0.32988 -0.32049 -0.31585 -0.30595 -0.29839 -0.28446 -0.25849 -0.25796 -0.24713 -0.23299 -0.21530 -0.00095 0.03112 0.04826 0.05551 0.07139 0.08885 0.09336 0.10388 0.10854 0.11274 0.11573 0.12324 0.13202 0.13999 0.15145 0.15761 0.16023 0.16876 0.17337 0.18068 0.18544 0.19264 0.19430 0.19856 0.21019 0.21316 0.21548 0.23791 0.24247 0.25458 0.27252 0.27347 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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 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 -76.49533 -18.78254 -18.78230 -18.72551 -14.01861 -9.95592 -9.95271 -9.95243 -9.94109 -9.89411 -9.88722 -9.88011 -6.47283 -4.68912 -4.68845 -4.68736 -1.00419 -0.94960 -0.91564 -0.89550 -0.70297 -0.68823 -0.67722 -0.62902 -0.58436 -0.57332 -0.54379 -0.50431 -0.48056 -0.46825 -0.43205 -0.41518 -0.41404 -0.39630 -0.39159 -0.38681 -0.36699 -0.35800 -0.34558 -0.34307 -0.33465 -0.32988 -0.32049 -0.31585 -0.30595 -0.29839 -0.28446 -0.25849 -0.25796 -0.24713 -0.23299 -0.21530 -0.00095 0.03112 0.04826 0.05551 0.07139 0.08885 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1.094421 2.896786 4.618283 6.216387 5.934135 6.661205 3.154621 1.859447 0.000000 4.965410 6.220135 5.033558 5.655108 3.487886 2.164405 3.176576 1.105927 6.365896 6.332131 7.138393 6.481992 2.589593 3.946149 3.321641 0.000000 4.256255 5.410896 3.822931 5.294953 3.008560 2.164395 3.521822 1.104339 5.377524 5.099289 5.837668 5.500160 2.579095 4.399784 3.879216 1.793121 0.000000 4.407504 5.240168 4.597956 5.478006 2.702891 2.165027 2.800363 1.103464 5.047800 6.056019 5.862834 6.615788 3.123349 3.859251 2.648818 1.794291 1.788063 0.000000 3.605247 2.050049 4.409184 4.708414 3.888269 5.401640 4.862964 6.095872 1.103327 5.232776 2.192485 6.501517 6.032391 5.234494 4.962751 7.123407 6.287189 5.723246 0.000000 2.867926 2.132075 3.382635 4.330878 2.548601 3.950763 3.751101 4.416351 1.105370 4.566487 2.198887 5.802725 4.686046 4.415081 3.881685 5.480767 4.535708 4.038721 1.802956 0.000000 2.879950 3.168766 2.138146 3.265723 4.443829 5.257125 5.640312 6.240918 3.981482 1.107533 3.640550 2.193045 4.977776 5.652521 6.533965 7.126061 5.947942 6.690153 4.811924 4.539714 0.000000 3.625834 4.225259 2.050038 4.362250 4.677109 5.178199 5.994574 5.789651 4.619381 1.103192 4.004954 2.195400 4.872063 6.245561 6.865565 6.645758 5.201797 6.313920 5.632092 4.869643 1.798106 0.000000 4.575738 3.450575 4.378146 5.973908 4.861572 6.170569 6.230064 6.477640 2.170576 4.954545 1.106791 6.464973 6.725738 6.822840 6.438161 7.581879 6.242425 6.149614 2.528084 2.562856 4.680239 4.831842 0.000000 3.391433 2.817370 2.734737 4.784006 3.969616 5.120360 5.466874 5.557802 2.181988 3.215474 1.103267 4.730166 5.450073 5.990998 5.947799 6.645578 5.191630 5.526054 3.107830 2.528362 3.115482 3.064190 1.792122 0.000000 3.992413 2.721113 3.890861 5.077369 4.915878 6.283634 6.260157 6.953829 2.180675 4.051742 1.103909 5.507178 6.610186 6.588559 6.691122 8.038962 6.762180 6.850344 2.544451 3.111875 3.437031 4.123546 1.790640 1.796990 0.000000 4.447997 5.400539 3.456819 4.246074 5.794142 5.995514 6.704590 6.924637 6.338334 2.170875 6.054559 1.106702 5.281228 6.563724 7.750275 7.541348 6.513741 7.690171 7.233652 6.681413 2.541288 2.538147 7.037962 5.318419 5.937084 0.000000 3.871609 5.230111 2.743362 3.893306 4.758032 4.605542 5.574861 5.383991 6.067039 2.180431 5.994499 1.104023 3.808699 5.570435 6.612718 5.900025 4.938076 6.254412 7.064766 6.111254 3.108678 2.540230 6.920550 5.150663 6.199868 1.790537 0.000000 3.184726 4.418357 2.808447 2.611492 4.530702 4.698308 5.196166 5.869664 5.593000 2.179006 5.751851 1.102889 3.949194 4.901837 6.271182 6.440589 5.720876 6.636042 6.426366 5.849073 2.530722 3.107372 6.809703 5.175751 5.759798 1.795226 1.797007 0.000000 0.8189516 0.6447066 0.4946301 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= 156 156 157 157 157 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 5886 NPrTT= 28740 LenC2= 5561 LenP2D= 17945. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 4.10D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 156 156 156 156 156 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -896.674548489807 -896.584005887012 0.090542602795 -896.929404315656 -0.345398428644 -897.061361330835 -0.131957015179 -897.134956433176 -0.073595102341 -897.139253598463 -0.004297165287 -897.139828542281 -0.000574943818 -897.139932944914 -0.000104402633 -897.139935273188 -0.000002328273 -897.139944927426 -0.000009654238 -897.139944530607 0.000000396819 -897.139945390804 -0.000000860197 -897.139945476464 -0.000000085660 -897.139945496012 -0.000000019548 -897.139945496658 -0.000000000646 -897.139945496742 -0.000000000084 -897.139945496737 0.000000000005 -897.139945497 17 8.943968791555e+02 -3.997845952975e+03 1.262712823634e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137526. IVT= 97326 IEndB= 97326 NGot= 939524096 MDV= 856473131 LenX= 856473131 LenY= 856447090 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.12485767e-02 2.10227160e-01 -1.73208003e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 15 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 -0.026290830 -0.025556501 -0.076937271 0.010717638 -0.022367021 0.011059507 0.000599737 0.011911194 -0.022002574 -0.009658313 0.047700413 0.114619049 0.002367054 -0.001566891 -0.000472915 -0.008525584 0.005813291 -0.005838287 -0.013717907 0.001654080 0.000285269 -0.002483675 -0.006495228 -0.003785645 0.006606548 -0.026181558 -0.001029970 0.017733333 0.009502295 -0.013400545 0.003173387 0.003187401 -0.009322819 -0.001707609 0.005130678 0.013418117 -0.000437057 -0.004323333 0.009397664 0.009299840 0.001944484 0.000575115 0.000287543 -0.002777504 -0.003857217 -0.002588294 0.004468739 -0.002868028 0.004048171 -0.000238967 -0.003652865 -0.001337920 -0.001174180 0.003491131 -0.002217278 0.000197847 -0.008228121 0.000592028 0.001830849 0.000337722 0.001481218 0.000348625 0.001206901 0.005243034 0.000779543 0.006081397 -0.000441853 -0.006224686 -0.003567676 -0.002629986 0.001054589 0.000177370 0.003832296 -0.001113183 0.002999070 0.007301897 0.002454045 -0.001190278 -0.001985123 0.002610881 -0.005172408 0.000737705 -0.002569902 -0.002321693 0.114619049 0.017864710 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -897.170398521610 -897.170410259883 -0.000011738273 -897.170409529427 0.000000730456 -897.170410398494 -0.000000869067 -897.170410411941 -0.000000013447 -897.170410414797 -0.000000002856 -897.170410415007 -0.000000000210 -897.170410415059 -0.000000000052 -897.170410415060 -0.000000000002 -897.170410415 9 8.934043645023e+02 -3.922884411653e+03 1.226065743115e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137526. IVT= 97326 IEndB= 97326 NGot= 939524096 MDV= 856473131 LenX= 856473131 LenY= 856447090 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= 12880 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 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 -76.496550 -18.786124 -18.782947 -18.736953 -14.025525 -9.956648 -9.956085 -9.950658 -9.943345 -9.897975 -9.888799 -9.885560 -6.466412 -4.683244 -4.682402 -4.681840 -0.959907 -0.920353 -0.894071 -0.866242 -0.696182 -0.682175 -0.674660 -0.625399 -0.572025 -0.563890 -0.541616 -0.507901 -0.472332 -0.454501 -0.426233 -0.415462 -0.408866 -0.387806 -0.382112 -0.377064 -0.365749 -0.356951 -0.343725 -0.341911 -0.335524 -0.327568 -0.322404 -0.311172 -0.301474 -0.296540 -0.276226 -0.257115 -0.245457 -0.244167 -0.226802 -0.214817 -0.043406 0.010696 0.031326 0.042069 0.059910 0.086493 0.089372 0.094024 0.096041 0.110686 0.111519 0.118823 0.130629 0.131354 0.135960 0.155336 0.156605 0.164994 0.167972 0.175892 0.177580 0.180195 0.191671 0.194487 0.197034 0.204156 0.207065 0.237465 0.240419 0.255893 0.262706 0.269165 0.273775 0.283647 0.296054 0.300112 0.308424 0.313618 0.317271 0.324147 0.344173 0.359131 0.365805 0.374954 0.400709 0.413174 0.436429 0.446289 0.470325 0.488507 0.518084 0.564672 0.587248 0.601152 0.642991 0.658015 0.696371 0.740739 0.768002 0.783526 0.801328 0.818440 0.836279 0.858888 0.882799 0.892538 0.901444 0.911940 0.943573 0.968379 0.975213 1.008502 1.019138 1.034350 1.055919 1.068061 1.072643 1.080504 1.092685 1.103567 1.128768 1.152028 1.167116 1.187621 1.208247 1.243143 1.308211 1.328876 1.345575 1.558060 1.579241 1.734349 4.667471 4.729779 4.743784 6.242920 22.424495 22.475032 22.491932 22.573549 22.618620 22.627251 22.627900 31.469477 41.457060 41.499512 41.544674 166.604368 106.133201 29.117862 29.117705 29.118919 22.046979 15.960670 15.958728 15.960096 15.957252 15.956603 15.956853 15.956598 15.608247 14.675200 14.672067 14.675568 2.438747 2.658439 1.900442 2.728378 1.638138 1.552253 1.513805 1.778150 1.629767 1.547784 1.408797 1.568137 1.440100 1.598872 1.239390 1.117622 1.250667 1.499378 1.126556 1.356833 1.197988 1.839620 1.386145 1.245553 1.220175 1.330296 1.320458 1.520166 1.481886 1.654056 2.025579 1.992507 2.118661 2.195448 2.318409 1.990434 3.265059 2.425082 2.462623 1.979734 1.834432 1.684217 1.278253 1.557242 1.591620 1.195505 1.301420 1.383628 1.356550 1.227309 1.629279 1.225989 1.132831 1.010171 1.054373 1.050400 1.150637 1.110516 1.297847 1.217491 1.165104 1.265225 1.333666 1.367164 1.406881 1.281525 1.273452 1.402675 1.350244 1.488929 1.501319 1.637672 1.403498 1.579835 1.643253 1.759750 2.083557 1.955171 2.164549 2.626751 2.255219 2.079383 2.333377 2.323030 2.327281 2.179673 2.270783 2.482948 2.214117 2.324524 2.383461 2.435801 2.301477 2.557697 2.744779 2.712693 2.612715 2.754908 2.716827 2.873943 2.883323 2.851906 3.024950 2.808522 2.734035 3.061387 2.826623 2.815307 2.876254 2.888320 2.686126 2.709871 2.636660 2.688851 2.625201 2.592247 2.661563 2.721884 2.772119 2.803883 2.661774 2.964213 2.959339 2.852948 3.585089 4.785534 5.030806 5.317906 11.488881 11.464948 11.509022 25.464417 57.415214 57.405067 57.406493 57.390887 57.380643 57.379923 57.380461 80.075216 105.850596 105.848245 105.843105 431.437031 8.934043645023D+02 PT2438.100S 2018-03-25T07:18:34.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 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-0.01226 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 0.74228 1.22726 0.95463 1.02628 1.04800 0.25031 1.82967 1.82842 1.83029 0.16564 0.16563 0.16489 0.55736 0.54272 0.57105 0.32551 0.26984 0.16132 1.13246 0.85934 0.94131 0.95099 1.26635 0.99863 1.12717 0.51311 0.30294 0.40329 1.13246 0.85935 0.93925 0.95895 1.05142 1.21263 1.12612 0.32839 0.45450 0.45699 1.13272 0.85904 0.96520 1.01040 1.17854 1.13481 0.99791 0.49760 0.46344 0.37431 1.15987 0.83028 0.86011 0.93955 0.85872 1.02910 1.00793 0.13864 0.33408 0.33860 1.17439 0.81419 0.75567 0.50983 0.81967 0.85806 0.90237 0.10201 0.08192 -0.01142 1.17434 0.81428 0.75154 0.61796 0.78080 0.90575 0.94196 0.11226 0.14982 0.21389 1.17423 0.81435 0.72890 0.69606 0.92149 0.93483 0.86411 0.21545 0.22216 0.12701 1.17446 0.81420 0.75074 0.60756 0.93695 0.82143 0.80730 0.10131 0.11922 0.11227 1.17447 0.81424 0.75099 0.59885 0.73175 0.88212 0.94847 0.08741 0.07929 0.17356 1.17424 0.81441 0.72836 0.67489 0.87267 0.93039 0.91414 0.12798 0.22027 0.19669 1.17423 0.81438 0.72716 0.67986 0.92574 0.86329 0.93016 0.21390 0.11745 0.21542 0.51423 0.22235 0.50756 0.21305 0.51347 0.23914 0.50702 0.27793 0.50808 0.25636 0.50796 0.26528 0.51496 0.26291 0.51075 0.24622 0.51398 0.26595 0.51536 0.26121 0.50688 0.28331 0.50898 0.24596 0.50852 0.26482 0.50686 0.28417 0.50884 0.27076 0.50501 0.22439 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 P 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 1.338887 -0.495590 -0.520054 -0.613977 -0.496900 -0.006697 -0.462613 -0.698597 -0.245430 -0.241156 -0.654028 -0.661589 0.263420 0.279389 0.247394 0.215054 0.235567 0.226755 0.222133 0.243030 0.220076 0.223431 0.209813 0.245063 0.226661 0.208964 0.220397 0.270597 0.00000 -1.00160075e-01 -1.11792105e-02 -1.39116346e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2546 -0.0284 -3.5360 3.5453 -67.7534 -74.4088 -91.4906 0.7642 0.7792 0.5516 10.1309 3.4755 -13.6064 0.7642 0.7792 0.5516 -15.2787 13.4950 -45.5022 4.2611 15.0065 -5.9255 -8.5286 8.9344 -14.0017 7.2216 -1558.0623 -1185.8830 -717.7541 78.2480 -122.8871 31.9504 -27.6148 -135.7582 -47.6094 -455.9667 -368.9731 -326.3205 -13.4783 -45.6593 17.1610 0 -897.1704104 4.561E-9 4.135E-5 7.5320944,2.5839126,-10.116007,0.5681817,0.5793137,0.4100705 C01 [X(C7H16N1O3P1)] -0.1001601 -0.0111792 -1.3911635 @ 0.000050383 -0.000121667 -0.000227502 -0.000018321 -0.000004228 -0.000064065 0.000026063 0.000005594 0.000092082 -0.000003924 0.000062110 0.000144040 -0.000002042 0.000076685 0.000057342 0.000013701 -0.000020030 -0.000030934 -0.000000516 -0.000036570 -0.000017822 0.000002586 0.000014923 0.000008776 -0.000020484 0.000064637 0.000080649 -0.000068095 -0.000050155 -0.000047634 0.000006077 -0.000006322 -0.000009125 0.000010634 0.000019786 0.000012194 -0.000009391 0.000005312 0.000012736 0.000010645 0.000006031 -0.000002368 0.000006189 -0.000000932 0.000006977 0.000008530 0.000011634 0.000001994 0.000005594 -0.000003913 0.000006745 -0.000011275 0.000011704 -0.000001041 -0.000006882 -0.000007595 -0.000012612 -0.000003532 -0.000005215 -0.000013048 0.000003943 -0.000001693 0.000005558 -0.000000378 -0.000005429 0.000000835 0.000001043 0.000002431 -0.000010083 -0.000004083 0.000001761 -0.000005528 -0.000006540 -0.000001160 -0.000007340 0.000000064 -0.000002354 0.000006627 0.000005881 -0.000005091 0.000008690 0.000004131 -0.000010256 0.000003858 177.05356099999995 AuxInfo=1/0/N:11,12,8,9,10,7,6,5,4,2,3,1/E:(1,2)(4,5)(10,11)/CRV:9.1,12.4/rA:28P4OOO1NCCCCCCCHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s5;s5s6;s6;s2;s3;s9;s10;s6;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000278641 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C7H16NO3P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 177.05356099999995 0 1 AuxInfo=1/0/N:11,12,8,9,10,7,6,5,4,2,3,1/E:(1,2)(4,5)(10,11)/CRV:9.1,12.4/rA:28P4OOO1NCCCCCCCHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s5;s5s6;s6;s2;s3;s9;s10;s6;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27429.inp" -scrdir="/scratch/" chk=000278641-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 000278641 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 31 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 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 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 (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| 0.000302 0.000065 0.102251 0.032449 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.124766e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 906.2438454082 160 364 160 52 52 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 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 0 177.05356099999995 AuxInfo=1/0/N:11,12,8,9,10,7,6,5,4,2,3,1/E:(1,2)(4,5)(10,11)/CRV:9.1,12.4/rA:28P4OOO1NCCCCCCCHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s5;s5s6;s6;s2;s3;s9;s10;s6;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.724833 0.000000 1.738279 2.787755 0.000000 1.592829 2.729911 2.829056 0.000000 1.776640 2.753216 2.646490 2.916343 0.000000 2.845529 4.193634 3.281031 3.539995 1.522627 0.000000 2.817163 3.812409 3.955942 3.276182 1.522214 1.517765 0.000000 4.089339 5.241665 4.120183 5.001299 2.569965 1.514263 2.661019 0.000000 2.807290 1.497015 3.367732 4.124944 3.143430 4.628050 4.354080 5.302910 0.000000 2.777226 3.547897 1.495944 3.301009 4.076428 4.629953 5.281712 5.496913 4.263904 0.000000 3.603766 2.498505 3.452838 4.938282 4.176810 5.519650 5.574378 6.038668 1.530826 3.977141 0.000000 3.470078 4.617212 2.506341 3.371560 4.721392 4.890245 5.616238 5.851707 5.570435 1.531287 5.466642 0.000000 2.915616 4.525391 3.144112 3.240617 2.231406 1.099320 2.221309 2.223684 5.198355 4.259375 5.961034 4.195102 0.000000 2.901281 3.954064 4.256198 2.790286 2.249623 2.250062 1.097486 3.579954 4.805310 5.389229 6.056196 5.519671 2.498577 0.000000 3.683688 4.343418 4.826684 4.246222 2.203290 2.268881 1.094422 2.896786 4.618283 6.216387 5.934136 6.661206 3.154621 1.859448 0.000000 4.965411 6.220135 5.033559 5.655108 3.487887 2.164405 3.176577 1.105928 6.365897 6.332131 7.138394 6.481992 2.589593 3.946149 3.321641 0.000000 4.256255 5.410896 3.822931 5.294952 3.008560 2.164395 3.521822 1.104339 5.377523 5.099289 5.837668 5.500159 2.579094 4.399784 3.879216 1.793122 0.000000 4.407505 5.240168 4.597956 5.478006 2.702891 2.165028 2.800363 1.103464 5.047800 6.056019 5.862835 6.615788 3.123349 3.859251 2.648818 1.794291 1.788063 0.000000 3.605247 2.050049 4.409184 4.708414 3.888268 5.401640 4.862963 6.095871 1.103326 5.232775 2.192485 6.501517 6.032391 5.234494 4.962751 7.123407 6.287188 5.723246 0.000000 2.867926 2.132075 3.382635 4.330878 2.548601 3.950763 3.751100 4.416351 1.105370 4.566486 2.198888 5.802725 4.686046 4.415082 3.881686 5.480767 4.535708 4.038721 1.802956 0.000000 2.879951 3.168766 2.138146 3.265724 4.443829 5.257125 5.640312 6.240919 3.981483 1.107534 3.640550 2.193046 4.977777 5.652522 6.533966 7.126061 5.947941 6.690154 4.811924 4.539714 0.000000 3.625834 4.225258 2.050037 4.362250 4.677108 5.178200 5.994574 5.789651 4.619381 1.103191 4.004954 2.195400 4.872063 6.245561 6.865565 6.645758 5.201796 6.313920 5.632091 4.869643 1.798105 0.000000 4.575738 3.450575 4.378146 5.973908 4.861572 6.170569 6.230064 6.477640 2.170576 4.954545 1.106790 6.464973 6.725738 6.822840 6.438160 7.581879 6.242425 6.149615 2.528083 2.562855 4.680239 4.831842 0.000000 3.391434 2.817372 2.734738 4.784007 3.969617 5.120361 5.466875 5.557803 2.181989 3.215474 1.103267 4.730167 5.450074 5.990999 5.947799 6.645579 5.191631 5.526055 3.107829 2.528362 3.115482 3.064190 1.792121 0.000000 3.992413 2.721114 3.890861 5.077369 4.915877 6.283634 6.260157 6.953829 2.180674 4.051742 1.103909 5.507178 6.610186 6.588559 6.691122 8.038963 6.762179 6.850344 2.544451 3.111874 3.437031 4.123546 1.790639 1.796990 0.000000 4.447997 5.400539 3.456820 4.246074 5.794142 5.995514 6.704590 6.924638 6.338335 2.170876 6.054559 1.106702 5.281228 6.563724 7.750276 7.541349 6.513741 7.690171 7.233652 6.681413 2.541288 2.538147 7.037962 5.318420 5.937084 0.000000 3.871609 5.230111 2.743361 3.893305 4.758031 4.605542 5.574861 5.383990 6.067040 2.180431 5.994499 1.104023 3.808698 5.570435 6.612718 5.900025 4.938075 6.254412 7.064765 6.111253 3.108678 2.540230 6.920549 5.150664 6.199868 1.790538 0.000000 3.184726 4.418356 2.808447 2.611491 4.530702 4.698308 5.196167 5.869665 5.593000 2.179006 5.751851 1.102889 3.949195 4.901838 6.271183 6.440590 5.720876 6.636042 6.426365 5.849073 2.530722 3.107372 6.809703 5.175752 5.759797 1.795226 1.797008 0.000000 C7H16NO3P 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 0 177.05356099999995 AuxInfo=1/0/N:11,12,8,9,10,7,6,5,4,2,3,1/E:(1,2)(4,5)(10,11)/CRV:9.1,12.4/rA:28P4OOO1NCCCCCCCHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s5;s5s6;s6;s2;s3;s9;s10;s6;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8189514 0.6447065 0.4946301 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= 5886 NPrTT= 28740 LenC2= 5561 LenP2D= 17945. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 4.10D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 156 156 156 156 156 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -896.698063144214 -896.401606095229 0.296457048985 -896.789553721212 -0.387947625983 -896.181383050486 0.608170670726 -897.155351232591 -0.973968182105 -897.163965202711 -0.008613970120 -897.170129995471 -0.006164792760 -897.170399032028 -0.000269036557 -897.170433564410 -0.000034532382 -897.170441332623 -0.000007768213 -897.170344154478 0.000097178145 -897.170343744336 0.000000410141 -897.170344402649 -0.000000658313 -897.170344514181 -0.000000111532 -897.170344526186 -0.000000012005 -897.170344526904 -0.000000000718 -897.170344526937 -0.000000000033 -897.170344526944 -0.000000000008 -897.170344526970 -0.000000000025 -897.170344527 19 8.934045357154e+02 -3.922884527181e+03 1.226065801530e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=85137794. IVT= 97594 IEndB= 97594 NGot= 402653184 MDV= 319601951 LenX= 319601951 LenY= 319575910 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= 12880 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 402652740 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=85048453. 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 6.46D-15 1.15D-09 XBig12= 1.30D+02 3.08D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 6.46D-15 1.15D-09 XBig12= 3.98D+01 1.36D+00. 84 vectors produced by pass 2 Test12= 6.46D-15 1.15D-09 XBig12= 7.80D-02 5.56D-02. 84 vectors produced by pass 3 Test12= 6.46D-15 1.15D-09 XBig12= 1.87D-05 3.39D-04. 44 vectors produced by pass 4 Test12= 6.46D-15 1.15D-09 XBig12= 1.04D-09 3.94D-06. 5 vectors produced by pass 5 Test12= 6.46D-15 1.15D-09 XBig12= 6.87D-14 4.65D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 385 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 116.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 127.277 -0.007 119.097 -1.920 -0.087 103.921 185.339 -1.520 192.324 0.831 8.236 197.599 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1072.200S 2018-03-25T07:23:07.000+02:00 -76.49654 -18.78613 -18.78295 -18.73693 -14.02552 -9.95665 -9.95609 -9.95066 -9.94335 -9.89798 -9.88880 -9.88556 -6.46641 -4.68324 -4.68240 -4.68183 -0.95991 -0.92036 -0.89407 -0.86623 -0.69618 -0.68218 -0.67466 -0.62540 -0.57203 -0.56389 -0.54161 -0.50790 -0.47233 -0.45450 -0.42623 -0.41546 -0.40887 -0.38781 -0.38211 -0.37707 -0.36575 -0.35695 -0.34372 -0.34191 -0.33552 -0.32757 -0.32241 -0.31117 -0.30147 -0.29654 -0.27622 -0.25712 -0.24545 -0.24417 -0.22679 -0.21481 -0.04340 0.01071 0.03133 0.04206 0.05989 0.08649 0.08937 0.09401 0.09602 0.11069 0.11153 0.11883 0.13062 0.13135 0.13599 0.15533 0.15660 0.16501 0.16797 0.17590 0.17758 0.18019 0.19167 0.19449 0.19702 0.20415 0.20705 0.23746 0.24042 0.25587 0.26273 0.26918 0.27376 0.28365 0.29606 0.30014 0.30845 0.31363 0.31727 0.32414 0.34416 0.35913 0.36579 0.37493 0.40068 0.41316 0.43640 0.44625 0.47032 0.48852 0.51809 0.56480 0.58728 0.60117 0.64299 0.65803 0.69639 0.74076 0.76802 0.78353 0.80132 0.81844 0.83628 0.85889 0.88280 0.89254 0.90145 0.91198 0.94358 0.96840 0.97521 1.00852 1.01914 1.03435 1.05595 1.06806 1.07265 1.08051 1.09270 1.10356 1.12876 1.15202 1.16711 1.18763 1.20825 1.24316 1.30821 1.32887 1.34558 1.55807 1.57927 1.73441 4.66748 4.72979 4.74380 6.24293 22.42449 22.47503 22.49194 22.57354 22.61862 22.62725 22.62790 31.46948 41.45706 41.49953 41.54468 166.60438 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 P 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 1.339627 -0.495833 -0.520188 -0.614060 -0.497064 -0.006864 -0.462721 -0.698554 -0.245297 -0.241156 -0.654133 -0.661499 0.263491 0.279443 0.247400 0.215055 0.235570 0.226750 0.222133 0.242976 0.220040 0.223430 0.209819 0.245069 0.226678 0.208938 0.220396 0.270555 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 P O O O N C C C C C C C 1.339627 -0.495833 -0.520188 -0.614060 -0.497064 0.256627 0.064122 -0.021180 0.219812 0.202315 0.027432 0.038390 0.00000 -4.15751786e-01 -2.66511336e-01 -1.30455355e+00 1.27277298e+02 -6.95052654e-03 1.19097287e+02 -1.92046134e+00 -8.74688175e-02 1.03920757e+02 -18.9474 -9.2872 -0.0017 -0.0016 0.0006 8.4361 16.3357 30.2828 48.8907 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -7.8379 29.9692 48.8077 64.8118 80.0603 93.9865 118.3906 166.6365 172.1152 192.7095 224.8841 235.8940 246.6303 266.2099 294.6646 326.8607 383.7947 402.0616 414.9330 433.2726 451.5963 544.3652 641.5704 674.0546 748.0435 804.6024 807.7869 835.6427 862.1530 866.0245 897.2537 977.4423 1009.5292 1017.4766 1025.9488 1038.6658 1074.0049 1092.6486 1094.1598 1122.8330 1140.7992 1146.8950 1148.1141 1169.7880 1250.1900 1265.2199 1266.4315 1345.7639 1347.7064 1380.5219 1386.0662 1389.9292 1400.5507 1459.1174 1459.6950 1459.8836 1467.8833 1468.5211 1473.6468 1475.3366 1488.1464 1490.4629 2986.4059 2987.0897 2987.5904 2996.4698 3012.1726 3072.2371 3077.2841 3077.8030 3080.7613 3082.0306 3082.6321 3084.6013 3104.5099 3109.5648 3109.9393 3190.1660 3.0149 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