Gaussian 09 GINC-KIMIK2026 CBGUSER 000179908 EM64L-G09RevD.01 7-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 146.07979999999998 0 1 AuxInfo=1/0/N:5,6,7,8,9,10,11,4,1,2,3/E:(10,11)/CRV:10.1,11.1/rA:26OO1O1NCCCCCCCHHHHHHHHHHHHHHH/rB:;;s2s3;;s5;s5;s6;s7;s4s8;s1s9;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30591.inp" -scrdir="/scratch/" chk=000179908.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 000179908 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 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 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 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 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 1 1 2 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 26 4 4 10 6 7 12 13 8 14 15 9 16 17 10 18 19 11 20 21 22 23 24 25 1.4348 0.9761 1.2163 1.2171 1.5146 1.5348 1.5346 1.108 1.1078 1.5332 1.108 1.1079 1.5321 1.1081 1.1077 1.5313 1.1124 1.1092 1.5313 1.1093 1.1066 1.114 1.114 1.1069 1.1039 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 2 2 3 6 6 6 7 7 12 5 5 5 8 8 14 5 5 5 9 9 16 6 6 6 10 10 18 7 7 7 11 11 20 4 4 4 8 8 22 1 1 1 9 9 24 1 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 26 3 10 10 7 12 13 12 13 13 8 14 15 14 15 15 9 16 17 16 17 17 10 18 19 18 19 19 11 20 21 20 21 21 8 22 23 22 23 23 9 24 25 24 25 25 110.7479 125.5958 117.8949 116.5056 111.2926 109.9925 109.9784 109.8189 109.884 105.7254 110.9699 109.7867 109.7718 110.142 110.1064 105.9417 111.2684 109.8493 109.901 109.8129 109.9479 105.9222 110.8379 110.2509 110.1112 109.7124 110.1095 105.6954 111.2256 110.4626 110.3514 109.0806 110.1419 105.4142 110.8274 108.0575 108.8734 110.8139 111.4013 106.7163 110.5662 102.4073 109.0524 112.3858 112.3834 109.5595 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 26 26 26 2 2 2 3 3 3 7 7 7 12 12 12 13 13 13 6 6 6 12 12 12 13 13 13 5 5 5 14 14 14 15 15 15 5 5 5 16 16 16 17 17 17 6 6 6 18 18 18 19 19 19 7 7 7 20 20 20 21 21 21 1 1 1 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 24 25 8 22 23 8 22 23 8 14 15 8 14 15 8 14 15 9 16 17 9 16 17 9 16 17 10 18 19 10 18 19 10 18 19 11 20 21 11 20 21 11 20 21 4 22 23 4 22 23 4 22 23 1 24 25 1 24 25 1 24 25 60.8459 -179.2179 -63.2011 -48.3729 73.2211 -171.2364 132.2847 -106.1213 9.4212 179.5622 -58.4463 57.6257 -58.4987 63.4928 179.5648 57.5503 179.5418 -64.3862 179.5851 57.7678 -58.3916 57.5453 -64.272 179.5687 -58.3483 179.8343 63.675 179.4242 -58.9001 57.3419 57.6402 179.3158 -64.4422 -58.8347 62.841 179.083 179.8319 -58.8876 57.2797 -58.3296 62.951 179.1182 57.8357 179.1163 -64.7165 175.3197 55.3589 -63.2932 53.3286 -66.6322 174.7157 -62.5969 177.4423 58.7902 174.1271 60.3784 -63.7604 52.0416 -61.7071 174.1541 -63.2 -176.9487 58.9125 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 144 156 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 23281 LenC2= 4077 LenP2D= 13782. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 1.52D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00027 0.00245 0.00308 0.00316 0.00331 0.00349 0.00360 0.00914 0.03450 0.03464 0.03519 0.03526 0.03677 0.04137 0.04783 0.04792 0.04821 0.04823 0.04848 0.04945 0.05436 0.06040 0.06242 0.08040 0.08263 0.08315 0.08362 0.08388 0.08579 0.11988 0.12003 0.12148 0.12219 0.12231 0.12271 0.12726 0.14089 0.17202 0.20794 0.21784 0.21907 0.21911 0.21928 0.22023 0.23687 0.23972 0.24447 0.26571 0.28995 0.29107 0.29178 0.29407 0.29526 0.31228 0.32127 0.32221 0.32404 0.32685 0.32717 0.32804 0.32816 0.32821 0.32827 0.32837 0.32942 0.33167 0.33341 0.33540 0.41463 0.52290 0.66975 0.96685 RFO step: Lambda=-2.68821418D-09. 1 2 0.00041683 0.00000020 0.00000017 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 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 2.78206 1.87222 2.43218 2.43141 2.88795 2.92100 2.92002 2.09627 2.09676 2.92126 2.09656 2.09726 2.92172 2.09730 2.09816 2.90775 2.08856 2.09234 2.90936 2.09274 2.10009 2.08840 2.08024 2.08542 2.10246 1.89809 2.18012 2.04720 2.05587 1.97122 1.90877 1.90753 1.90774 1.90855 1.85650 1.96019 1.90622 1.90627 1.91773 1.91154 1.85911 1.97115 1.90815 1.90683 1.90681 1.91189 1.85543 1.93878 1.92346 1.91604 1.90099 1.91044 1.87286 1.96525 1.92062 1.90749 1.89548 1.90888 1.86330 1.94690 1.84428 1.84658 1.93433 1.97051 1.91519 1.96864 1.81729 1.93369 1.92976 1.92289 1.88761 1.04325 3.13613 -1.12159 -0.92160 1.18186 -3.07068 2.22320 -1.95652 0.07412 3.12342 -1.02770 0.99918 -1.03119 1.10088 3.12775 0.99470 3.12677 -1.12955 3.13534 1.00845 -1.01541 1.00618 -1.12071 3.13862 -1.01969 3.13660 1.11274 3.12890 -1.04576 1.01347 1.00338 3.11190 -1.11205 -1.03305 1.07547 3.13471 3.13737 -1.02853 1.01228 -1.01817 1.09912 3.13992 1.00778 3.12506 -1.11732 3.08578 1.03594 -1.12065 0.96407 -1.08576 3.04083 -1.07869 -3.12853 0.99806 3.10446 1.07764 -1.00795 0.97292 -1.05391 -3.13950 -1.05442 -3.08124 1.11636 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 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 0.00000 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 0.00001 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 0.00000 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 0.00000 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 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00004 0.00003 0.00007 0.00001 0.00002 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00003 0.00000 -0.00001 0.00000 0.00006 0.00004 -0.00004 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00003 -0.00001 0.00002 0.00003 -0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00001 0.00000 0.00003 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 -0.00011 0.00001 -0.00001 0.00002 0.00000 0.00009 -0.00001 -0.00001 0.00004 -0.00001 -0.00001 -0.00001 0.00064 0.00062 0.00063 -0.00097 -0.00100 -0.00090 -0.00118 -0.00121 -0.00111 0.00025 0.00023 0.00026 0.00026 0.00024 0.00027 0.00026 0.00023 0.00027 0.00014 0.00013 0.00013 0.00013 0.00013 0.00013 0.00012 0.00012 0.00012 0.00026 0.00026 0.00027 0.00026 0.00026 0.00027 0.00026 0.00026 0.00027 -0.00020 -0.00020 -0.00020 -0.00020 -0.00020 -0.00020 -0.00021 -0.00021 -0.00021 0.00015 0.00019 0.00006 0.00017 0.00022 0.00009 0.00012 0.00017 0.00004 0.00003 0.00005 0.00007 0.00002 0.00004 0.00006 0.00003 0.00005 0.00007 -0.00002 0.00000 -0.00003 -0.00002 -0.00003 -0.00001 -0.00002 0.00000 0.00000 0.00002 0.00000 0.00000 0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00005 -0.00003 0.00000 0.00003 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00003 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00001 0.00002 -0.00002 0.00001 -0.00001 0.00002 0.00003 0.00001 0.00001 -0.00003 -0.00002 -0.00002 -0.00002 -0.00002 0.00004 0.00000 0.00001 0.00064 0.00067 0.00066 -0.00024 -0.00020 -0.00021 -0.00018 -0.00014 -0.00015 0.00003 0.00003 0.00001 0.00003 0.00003 0.00001 0.00003 0.00003 0.00002 -0.00002 -0.00003 -0.00001 -0.00002 -0.00003 -0.00001 -0.00002 -0.00002 0.00000 0.00008 0.00009 0.00006 0.00009 0.00009 0.00007 0.00008 0.00008 0.00006 0.00004 0.00001 0.00002 0.00003 0.00000 0.00001 0.00004 0.00002 0.00002 0.00015 0.00010 0.00015 0.00014 0.00010 0.00014 0.00016 0.00012 0.00017 -0.00006 -0.00005 -0.00009 -0.00005 -0.00004 -0.00008 -0.00003 -0.00002 -0.00007 0.00000 -0.00001 0.00002 0.00001 0.00005 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00001 -0.00001 0.00001 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 -0.00004 0.00004 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00002 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00002 -0.00002 -0.00002 0.00000 0.00001 0.00002 0.00000 0.00001 0.00003 -0.00002 -0.00001 -0.00001 -0.00009 0.00003 0.00001 0.00002 -0.00003 0.00007 -0.00002 -0.00003 0.00003 0.00004 -0.00001 0.00000 0.00128 0.00129 0.00129 -0.00121 -0.00121 -0.00111 -0.00135 -0.00135 -0.00126 0.00028 0.00026 0.00028 0.00029 0.00027 0.00029 0.00029 0.00027 0.00029 0.00011 0.00011 0.00013 0.00010 0.00010 0.00012 0.00010 0.00010 0.00012 0.00034 0.00034 0.00034 0.00035 0.00035 0.00034 0.00034 0.00034 0.00033 -0.00017 -0.00019 -0.00018 -0.00018 -0.00020 -0.00019 -0.00017 -0.00019 -0.00018 0.00030 0.00030 0.00022 0.00031 0.00031 0.00023 0.00029 0.00029 0.00021 -0.00003 0.00000 -0.00002 -0.00003 0.00000 -0.00002 0.00000 0.00003 0.00001 2.78206 1.87220 2.43220 2.43142 2.88800 2.92100 2.92001 2.09627 2.09676 2.92130 2.09656 2.09725 2.92174 2.09730 2.09816 2.90776 2.08856 2.09234 2.90936 2.09273 2.10008 2.08839 2.08024 2.08542 2.10246 1.89810 2.18012 2.04716 2.05590 1.97123 1.90878 1.90753 1.90774 1.90855 1.85650 1.96019 1.90623 1.90627 1.91771 1.91154 1.85912 1.97116 1.90813 1.90681 1.90682 1.91190 1.85543 1.93880 1.92344 1.91601 1.90099 1.91045 1.87288 1.96524 1.92063 1.90752 1.89546 1.90888 1.86328 1.94681 1.84431 1.84659 1.93435 1.97048 1.91526 1.96862 1.81727 1.93371 1.92980 1.92288 1.88761 1.04453 3.13742 -1.12029 -0.92280 1.18066 -3.07179 2.22185 -1.95788 0.07286 3.12370 -1.02744 0.99946 -1.03090 1.10115 3.12804 0.99498 3.12703 -1.12926 3.13545 1.00856 -1.01528 1.00629 -1.12061 3.13874 -1.01959 3.13670 1.11286 3.12925 -1.04542 1.01381 1.00373 3.11225 -1.11171 -1.03271 1.07581 3.13504 3.13720 -1.02871 1.01210 -1.01835 1.09892 3.13973 1.00761 3.12487 -1.11750 3.08607 1.03624 -1.12043 0.96438 -1.08545 3.04106 -1.07841 -3.12824 0.99827 3.10443 1.07763 -1.00797 0.97289 -1.05391 -3.13952 -1.05441 -3.08121 1.11636 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000002 0.001623 0.000417 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.614007e-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 1 1 2 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 26 4 4 10 6 7 12 13 8 14 15 9 16 17 10 18 19 11 20 21 22 23 24 25 1.4722 0.9907 1.2871 1.2866 1.5282 1.5457 1.5452 1.1093 1.1096 1.5459 1.1095 1.1098 1.5461 1.1098 1.1103 1.5387 1.1052 1.1072 1.5396 1.1074 1.1113 1.1051 1.1008 1.1036 1.1126 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 2 2 3 6 6 6 7 7 12 5 5 5 8 8 14 5 5 5 9 9 16 6 6 6 10 10 18 7 7 7 11 11 20 4 4 4 8 8 22 1 1 1 9 9 24 1 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 26 3 10 10 7 12 13 12 13 13 8 14 15 14 15 15 9 16 17 16 17 17 10 18 19 18 19 19 11 20 21 20 21 21 8 22 23 22 23 23 9 24 25 24 25 25 108.7527 124.9115 117.2957 117.7925 112.9427 109.3646 109.2937 109.3054 109.3519 106.3696 112.3106 109.2183 109.2213 109.8778 109.5229 106.519 112.9383 109.3289 109.253 109.2524 109.5433 106.3082 111.0839 110.2061 109.7809 108.9189 109.4604 107.307 112.6003 110.0434 109.2911 108.6032 109.371 106.759 111.5492 105.6694 105.8014 110.829 112.9018 109.7323 112.7948 104.1233 110.7922 110.567 110.1737 108.1519 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 26 26 26 2 2 2 3 3 3 7 7 7 12 12 12 13 13 13 6 6 6 12 12 12 13 13 13 5 5 5 14 14 14 15 15 15 5 5 5 16 16 16 17 17 17 6 6 6 18 18 18 19 19 19 7 7 7 20 20 20 21 21 1 1 1 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 9 24 25 8 22 23 8 22 23 8 14 15 8 14 15 8 14 15 9 16 17 9 16 17 9 16 17 10 18 19 10 18 19 10 18 19 11 20 21 11 20 21 11 20 21 4 22 23 4 22 23 4 22 23 1 24 25 1 24 25 1 24 59.7741 179.687 -64.2622 -52.8036 67.7159 -175.9367 127.3799 -112.1006 4.2468 178.9588 -58.8826 57.2487 -59.083 63.0756 179.207 56.9919 179.1505 -64.7182 179.6417 57.7797 -58.1786 57.6501 -64.2118 179.8298 -58.4242 179.7139 63.7555 179.273 -59.9179 58.0675 57.4895 178.2987 -63.7159 -59.1892 61.62 179.6054 179.7582 -58.9302 57.9992 -58.3368 62.9747 179.9042 57.7414 179.053 -64.0176 176.8021 59.3553 -64.2086 55.2372 -62.2096 174.2266 -61.8046 -179.2514 57.1848 177.8726 61.744 -57.7512 55.744 -60.3846 -179.8799 -60.4137 -176.5423 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 146.07979999999998 AuxInfo=1/0/N:5,6,7,8,9,10,11,4,1,2,3/E:(10,11)/CRV:10.1,11.1/rA:26OO1O1NCCCCCCCHHHHHHHHHHHHHHH/rB:;;s2s3;;s5;s5;s6;s7;s4s8;s1s9;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.127611 0.000000 10.911319 2.164263 0.000000 10.002341 1.216286 1.217111 0.000000 4.967999 5.222724 5.974062 5.034539 0.000000 6.287625 4.274110 4.754814 3.865258 1.534775 0.000000 3.790668 6.625488 7.257628 6.359811 1.534621 2.534001 0.000000 7.495302 2.840246 3.479118 2.507649 2.527939 1.533197 3.893798 0.000000 2.438670 7.701328 8.492213 7.565604 2.531413 3.895747 1.532083 5.059350 0.000000 8.794340 2.344599 2.328263 1.514610 3.886649 2.523094 5.057091 1.531323 6.379744 0.000000 1.434800 9.070547 9.770142 8.870866 3.892492 5.062010 2.528014 6.382740 1.531285 7.585095 0.000000 5.067991 5.401017 6.006340 5.178439 1.107978 2.178518 2.176158 2.763840 2.758435 4.182436 4.184678 0.000000 5.121971 5.062364 6.197949 5.135502 1.107842 2.178236 2.176892 2.755983 2.765792 4.183227 4.188177 1.766432 0.000000 6.449281 4.849230 4.845245 4.184917 2.175865 1.107958 2.767288 2.179028 4.188690 2.754185 5.182550 2.537717 3.094893 0.000000 6.485378 4.479741 5.090241 4.141567 2.175643 1.107916 2.760486 2.178542 4.188466 2.763183 5.177407 3.094970 2.543179 1.768997 0.000000 4.055369 7.009780 7.316738 6.558184 2.176660 2.762868 1.108128 4.190052 2.173965 5.174173 2.761075 2.541241 3.094656 2.532741 3.079386 0.000000 4.114359 6.756597 7.481075 6.529972 2.177008 2.768481 1.107708 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7.838739 0.000000 2.137303 9.341606 10.106335 9.124759 4.248210 5.271548 2.806184 6.669403 2.188498 7.774571 1.112574 4.782903 4.442677 5.457766 5.144276 3.128751 2.576318 6.802661 7.030348 3.093058 2.545818 7.716426 8.006369 1.794621 0.000000 0.990736 10.294999 11.249806 10.244661 5.189253 6.589761 4.134865 7.726674 2.693072 9.080117 2.021570 5.357871 5.113073 6.918218 6.720425 4.637850 4.347588 7.694409 7.846278 2.998164 2.537042 9.203303 9.406804 2.876968 2.427251 0.000000 5.3351964 0.2173555 0.2138162 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= 133 134 134 134 134 MxSgAt= 26 MxSgA2= 26. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F 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= 4656 NPrTT= 23281 LenC2= 4052 LenP2D= 13678. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 1.51D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 133 134 134 134 134 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -554.979229027529 -554.997973951000 -0.018744923470 -552.517781598539 2.480192352461 -555.071539575545 -2.553757977006 -555.292551802477 -0.221012226932 -554.894268372011 0.398283430466 -555.312507168015 -0.418238796004 -555.310679442188 0.001827725827 -555.362542582166 -0.051863139978 -555.363049878425 -0.000507296259 -555.363113387605 -0.000063509180 -555.362834762593 0.000278625012 -555.362829118182 0.000005644411 -555.362838299006 -0.000009180824 -555.362838363676 -0.000000064670 -555.362838531890 -0.000000168213 -555.362838558623 -0.000000026734 -555.362838559718 -0.000000001094 -555.362838559768 -0.000000000051 -555.362838559783 -0.000000000015 -555.362838560 20 5.534235559517e+02 -2.490814025518e+03 7.857306328591e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50194007. IVT= 79082 IEndB= 79082 NGot= 939524096 MDV= 890731630 LenX= 890731630 LenY= 890711589 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.10074722e-01 -4.03703024e-01 6.63557824e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 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 -0.024662668 0.010105897 -0.009691540 0.003424485 -0.079579519 -0.056135061 0.070933885 0.068274145 0.012143346 -0.058998901 0.013575489 0.042759086 0.000017400 0.000750708 0.004109103 0.001633688 0.000597731 -0.002267029 0.001358705 -0.001072685 -0.003904669 0.002315826 -0.005188454 -0.004188893 -0.000584920 0.004333130 0.005509539 -0.015909890 0.004406216 0.012857971 0.001295518 0.004457209 -0.000946124 -0.000017061 0.001518858 0.000465375 0.000256329 -0.001471183 0.000753027 -0.000552457 0.001330698 -0.000353650 0.000036093 -0.001648543 -0.000109709 -0.000119639 0.001097897 -0.000586815 0.000439990 -0.001576126 0.000400098 0.000316438 0.002664143 0.003681851 0.000289770 0.000935452 0.001937216 -0.001073827 0.000984741 0.002643035 -0.000202159 -0.003742780 0.000739042 0.002518228 0.000112320 -0.006200489 0.004650807 -0.005740608 -0.006158877 0.006378646 -0.002785533 0.002195043 0.006063139 -0.002257272 0.006501194 0.000192574 -0.010081931 -0.006152070 0.079579519 0.018506942 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -555.379205701867 -555.379234447988 -0.000028746121 -555.379234704980 -0.000000256992 -555.379234712035 -0.000000007055 -555.379234763575 -0.000000051540 -555.379234771369 -0.000000007795 -555.379234772492 -0.000000001123 -555.379234772507 -0.000000000014 -555.379234772527 -0.000000000020 -555.379234773 9 5.527778615168e+02 -2.469711806660e+03 7.756489222501e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50194007. IVT= 79082 IEndB= 79082 NGot= 939524096 MDV= 890731630 LenX= 890731630 LenY= 890711589 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= 9870 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 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 -18.807786 -18.807248 -18.758371 -14.210583 -9.967685 -9.944775 -9.923262 -9.915437 -9.907685 -9.906790 -9.902379 -1.114703 -0.961194 -0.923794 -0.772577 -0.738501 -0.700462 -0.647890 -0.591362 -0.549334 -0.544473 -0.532149 -0.482074 -0.474240 -0.455709 -0.453183 -0.441158 -0.422327 -0.400562 -0.389825 -0.380899 -0.364640 -0.357096 -0.330245 -0.325748 -0.316660 -0.305296 -0.303364 -0.293732 -0.275317 -0.270994 -0.254302 -0.242811 -0.217658 -0.129892 0.037067 0.040526 0.064751 0.071739 0.075206 0.096866 0.101283 0.115008 0.118442 0.130379 0.137519 0.143999 0.153810 0.157010 0.163532 0.167013 0.174219 0.180073 0.182651 0.196628 0.207719 0.220161 0.227010 0.231954 0.242298 0.250733 0.272070 0.286065 0.287236 0.289481 0.300229 0.310643 0.325664 0.334178 0.344672 0.367822 0.378749 0.397188 0.424818 0.436939 0.446950 0.462082 0.477139 0.502975 0.512166 0.520525 0.531166 0.548268 0.594885 0.621158 0.665434 0.673327 0.706284 0.723978 0.749106 0.775853 0.806183 0.826393 0.838979 0.845974 0.878827 0.928458 0.946234 0.965754 0.969416 0.987535 0.992148 0.993393 1.049177 1.087818 1.107476 1.123905 1.136143 1.139501 1.153360 1.158726 1.196502 1.260540 1.270595 1.361410 1.482716 1.562454 1.641755 1.689630 22.444190 22.515838 22.558553 22.596062 22.629844 22.653333 22.666184 31.249641 41.438881 41.483312 41.525250 29.117042 29.116910 29.119141 22.048202 15.956226 15.960082 15.957460 15.958212 15.958216 15.958258 15.957373 2.515494 2.834708 2.544271 1.547063 1.438342 1.554920 1.657361 1.747845 1.964612 1.338961 1.337151 1.672169 1.819267 1.789978 1.298179 1.640951 1.297420 1.197937 1.217849 1.393122 1.184819 1.271980 1.235444 1.240353 1.558932 1.156548 1.187066 1.045349 2.467061 1.977383 2.354506 2.564668 2.230101 2.794992 1.450738 2.484633 1.066551 1.104324 1.280353 1.108874 1.519764 1.374709 1.306939 1.491539 1.700051 1.298955 1.501528 1.314416 1.755457 1.468729 1.250351 1.191447 1.239257 1.423931 1.476513 1.577433 1.608041 1.439162 1.635812 2.497142 1.338364 1.683550 1.239605 1.216215 1.868304 1.396913 1.862932 1.711472 1.771752 1.544172 2.030844 2.227763 2.253318 1.616430 2.140051 2.521895 2.785481 1.962833 2.135249 1.964629 1.994029 2.265732 2.299611 2.258941 2.503331 2.476122 2.319527 2.253937 2.292060 2.592442 2.506967 2.705939 2.677566 3.149577 2.951289 2.983948 3.127636 2.711507 2.864204 2.875212 3.054558 2.749927 2.506245 2.615011 2.701508 2.651569 2.665875 2.567962 2.675967 2.685654 2.951082 3.002426 2.830774 2.912332 3.053880 4.739912 4.610131 5.277204 57.414845 57.410829 57.407361 57.400872 57.388266 57.379578 57.371454 80.073068 105.851472 105.851564 105.840652 5.527778615168D+02 PT1245.900S Sat Oct 7 02:14:02 2017 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 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 -0.428631 -0.188683 -0.185095 0.151480 -0.378088 -0.380077 -0.379655 -0.392140 -0.400349 -0.397363 -0.343209 0.205215 0.203434 0.204276 0.201830 0.202248 0.198041 0.242713 0.221046 0.221100 0.191510 0.245471 0.249663 0.215414 0.188339 0.331512 0.00000 -9.94477 -9.92326 -9.91544 -9.90768 -9.90679 -9.90238 -1.11470 -0.96119 -0.92379 -0.77258 -0.73850 -0.70046 -0.64789 -0.59136 -0.54933 -0.54447 -0.53215 -0.48207 -0.47424 -0.45571 -0.45318 -0.44116 -0.42233 -0.40056 -0.38983 -0.38090 -0.36464 -0.35710 -0.33025 -0.32575 -0.31666 -0.30530 -0.30336 -0.29373 -0.27532 -0.27099 -0.25430 -0.24281 -0.21766 -0.12989 0.03707 0.04053 0.06475 0.07174 0.07521 0.09687 0.10128 0.11501 0.11844 0.13038 0.13752 0.14400 0.15381 0.15701 0.16353 0.16701 0.17422 0.18007 0.18265 0.19663 0.20772 0.22016 0.22701 0.23195 0.24230 0.25073 0.27207 0.28607 0.28724 0.28948 0.30023 0.31064 0.32566 0.33418 0.34467 0.36782 0.37875 0.39719 0.42482 0.43694 0.44695 0.46208 0.47714 0.50298 0.51217 0.52053 0.53117 0.54827 0.59488 0.62116 0.66543 0.67333 0.70628 0.72398 0.74911 0.77585 0.80618 0.82639 0.83898 0.84597 0.87883 0.92846 0.94623 0.96575 0.96942 0.98753 0.99215 0.99339 1.04918 1.08782 1.10748 1.12391 1.13614 1.13950 1.15336 1.15873 1.19650 1.26054 1.27059 1.36141 1.48272 1.56245 1.64176 1.68963 22.44419 22.51584 22.55855 22.59606 22.62984 22.65333 22.66618 31.24964 41.43888 41.48331 41.52525 1 2 3 4 5 6 7 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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 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 N 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13238 0.85947 0.94886 0.90530 1.13497 1.12838 1.16705 0.42203 0.34607 0.39185 1.13277 0.85882 0.99167 0.93292 1.31864 0.95087 1.01517 0.44311 0.24805 0.31844 1.13278 0.85882 0.99299 0.92986 1.10067 1.03301 1.14851 0.31472 0.29421 0.39708 1.15975 0.83055 0.90955 0.59252 0.99277 0.93620 0.95888 0.16443 0.08020 0.22894 1.17430 0.81423 0.72412 0.62050 0.85373 0.92021 0.87915 0.04081 0.20824 0.13684 1.17430 0.81424 0.72292 0.62548 0.85188 0.92045 0.88203 0.04308 0.19951 0.14116 1.17430 0.81425 0.72290 0.62200 0.85493 0.91849 0.88057 0.04705 0.19051 0.14275 1.17427 0.81425 0.72489 0.62492 0.84064 0.94435 0.88278 0.03895 0.21156 0.12338 1.17430 0.81422 0.72637 0.61005 0.85819 0.91873 0.88257 0.05545 0.20240 0.15582 1.17438 0.81409 0.74508 0.63923 0.76729 0.97747 0.87570 0.03187 0.22440 0.11939 1.17443 0.81423 0.74257 0.60843 0.76763 0.96350 0.84279 0.06165 0.25010 0.10189 0.51319 0.28413 0.51320 0.28678 0.51325 0.28363 0.51300 0.28783 0.51297 0.29005 0.51317 0.29393 0.50968 0.24877 0.51186 0.26839 0.51157 0.26872 0.51279 0.29972 0.50819 0.24407 0.50968 0.23833 0.51677 0.26683 0.51502 0.30219 0.49120 0.17867 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 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 -0.436360 -0.210462 -0.202645 0.146204 -0.372130 -0.375054 -0.367744 -0.380004 -0.398104 -0.368896 -0.327231 0.202679 0.200029 0.203121 0.199167 0.196976 0.192897 0.241550 0.219743 0.219713 0.187490 0.247740 0.251991 0.216401 0.182795 0.330132 0.00000 -9.35855273e-01 -3.78955092e-01 7.10678397e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.3787 -0.9632 1.8064 3.1383 -113.8185 -67.1827 -65.7635 8.5173 6.2776 0.0458 -31.5636 15.0722 16.4914 8.5173 6.2776 0.0458 24.3277 -1.3773 -6.4817 -13.1849 -60.2210 23.9561 6.9434 -1.4704 -1.4121 -19.0642 -7527.6796 -178.7672 -217.9552 234.0616 94.1568 -23.8419 -19.6223 -12.3003 -23.9880 -931.9752 -908.8513 -59.1901 29.4769 5.4326 3.7560 0 -555.3792348 5.807E-9 9.155E-6 -23.4667372,11.205775,12.2609622,6.3323882,4.6672556,0.0340212 C01 [X(C7H15N1O3)] -0.9358553 -0.3789551 0.7106784 @ 0.000005785 0.000014238 -0.000025599 0.000002257 0.000003283 -0.000011363 0.000009533 0.000005451 0.000014257 -0.000013560 -0.000001343 0.000010781 -0.000000609 0.000004411 0.000002662 -0.000005757 -0.000005479 0.000005195 0.000000916 -0.000002721 -0.000000522 0.000007283 0.000003371 0.000004264 -0.000003819 0.000007175 -0.000006505 0.000004367 -0.000012803 -0.000004738 0.000008338 -0.000000840 0.000005287 0.000001584 0.000013201 0.000008424 0.000000186 0.000010982 -0.000010515 -0.000000308 -0.000012460 0.000012112 -0.000001596 -0.000013935 -0.000007200 0.000000861 -0.000009812 0.000009949 -0.000000264 -0.000012348 -0.000008838 -0.000001422 0.000009454 -0.000009348 0.000001278 0.000011059 0.000009500 0.000001414 0.000013783 0.000006778 -0.000001351 0.000015692 -0.000015148 -0.000001190 -0.000016603 -0.000000671 -0.000002259 -0.000014397 0.000018578 -0.000006916 -0.000008986 0.000009756 0.000002332 -0.000012545 -0.000016432 -0.000007082 0.000012170 -0.000000664 146.07979999999998 AuxInfo=1/0/N:5,6,7,8,9,10,11,4,1,2,3/E:(10,11)/CRV:10.1,11.1/rA:26OO1O1NCCCCCCCHHHHHHHHHHHHHHH/rB:;;s2s3;;s5;s5;s6;s7;s4s8;s1s9;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000179908 EM64L-G09RevD.01 7-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C7H15NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 146.07979999999998 0 1 AuxInfo=1/0/N:5,6,7,8,9,10,11,4,1,2,3/E:(10,11)/CRV:10.1,11.1/rA:26OO1O1NCCCCCCCHHHHHHHHHHHHHHH/rB:;;s2s3;;s5;s5;s6;s7;s4s8;s1s9;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31280.inp" -scrdir="/scratch/" chk=000179908-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000179908 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 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 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 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 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| 0.000066 0.000028 0.167534 0.031802 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.770375e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 585.9057969083 140 324 140 44 44 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 146.07979999999998 AuxInfo=1/0/N:5,6,7,8,9,10,11,4,1,2,3/E:(10,11)/CRV:10.1,11.1/rA:26OO1O1NCCCCCCCHHHHHHHHHHHHHHH/rB:;;s2s3;;s5;s5;s6;s7;s4s8;s1s9;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.361657 0.000000 11.123889 2.281980 0.000000 10.187851 1.287055 1.286644 0.000000 5.085199 5.352368 6.068441 5.103004 0.000000 6.423969 4.369254 4.834945 3.905124 1.545729 0.000000 3.881183 6.764967 7.373860 6.445078 1.545206 2.576633 0.000000 7.652904 2.929007 3.546222 2.535858 2.567724 1.545865 3.952134 0.000000 2.508768 7.873091 8.628684 7.679588 2.576886 3.958708 1.546110 5.144560 0.000000 8.953734 2.407493 2.413427 1.528240 3.927803 2.543362 5.119982 1.538712 6.466650 0.000000 1.472201 9.250175 9.922833 8.996867 3.949421 5.143781 2.567150 6.481701 1.539568 7.687123 0.000000 5.199948 5.543664 6.078459 5.244203 1.109299 2.181037 2.179811 2.802599 2.801957 4.221760 4.237750 0.000000 5.222277 5.182049 6.300090 5.204973 1.109556 2.180309 2.180605 2.784995 2.808879 4.217587 4.240132 1.776355 0.000000 6.595969 4.940911 4.901176 4.210791 2.179256 1.109454 2.810348 2.187894 4.247797 2.770079 5.266407 2.528346 3.094412 0.000000 6.601777 4.552255 5.190739 4.180424 2.179568 1.109821 2.797672 2.183593 4.243220 2.778351 5.253787 3.095188 2.538799 1.778423 0.000000 4.156632 7.150418 7.421247 6.637499 2.180521 2.803401 1.109843 4.247339 2.180322 5.236770 2.796991 2.536540 3.095947 2.579883 3.115648 0.000000 4.180061 6.875449 7.606488 6.608931 2.179875 2.805525 1.110298 4.237386 2.184425 5.236510 2.797046 3.095006 2.533370 3.140343 2.568021 1.776670 0.000000 7.762446 2.604430 3.926468 2.731750 2.820650 2.188936 4.254114 1.105218 5.284084 2.166084 6.676603 3.160662 2.582275 3.104836 2.534091 4.792611 4.433256 0.000000 7.737607 3.243762 3.552600 2.793489 2.800235 2.184981 4.248775 1.107221 5.267537 2.174572 6.670375 2.578120 3.107029 2.547799 3.100012 4.453370 4.779772 1.782004 0.000000 2.721666 8.023055 8.651726 7.791052 2.823029 4.261205 2.188725 5.282952 1.107431 6.664350 2.164366 2.592995 3.152940 4.447256 4.790431 2.537922 3.103311 5.492282 5.171028 0.000000 2.771161 7.759753 8.794868 7.749497 2.805509 4.248834 2.181919 5.257626 1.111317 6.648947 2.177218 3.124566 2.579584 4.784399 4.441740 3.096917 2.540299 5.161732 5.436909 1.780778 0.000000 9.109122 2.712748 3.037718 2.114034 4.241271 2.795997 5.260015 2.190497 6.670746 1.105135 7.787748 4.778600 4.438794 3.114231 2.572171 5.432662 5.140187 2.529268 3.099320 7.038560 6.801211 0.000000 9.167437 3.270277 2.430566 2.112701 4.292204 2.864000 5.336675 2.213088 6.732672 1.100817 7.866242 4.466119 4.817398 2.641947 3.210001 5.221621 5.528728 3.104625 2.535256 6.857768 7.081450 1.804051 0.000000 2.044034 9.578081 10.003328 9.181017 4.274798 5.308767 2.840097 6.708298 2.186740 7.814336 1.103556 4.457109 4.806237 5.197530 5.483681 2.617982 3.174182 7.071356 6.838047 2.509615 3.098414 7.958902 7.838739 0.000000 2.137304 9.341606 10.106335 9.124759 4.248211 5.271547 2.806184 6.669403 2.188499 7.774570 1.112575 4.782902 4.442676 5.457766 5.144276 3.128751 2.576317 6.802660 7.030348 3.093058 2.545818 7.716426 8.006369 1.794620 0.000000 0.990735 10.294999 11.249805 10.244660 5.189253 6.589761 4.134865 7.726674 2.693072 9.080116 2.021570 5.357870 5.113073 6.918218 6.720425 4.637850 4.347587 7.694408 7.846278 2.998164 2.537041 9.203303 9.406804 2.876968 2.427251 0.000000 C7H15NO3 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 0 146.07979999999998 AuxInfo=1/0/N:5,6,7,8,9,10,11,4,1,2,3/E:(10,11)/CRV:10.1,11.1/rA:26OO1O1NCCCCCCCHHHHHHHHHHHHHHH/rB:;;s2s3;;s5;s5;s6;s7;s4s8;s1s9;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 5.3351965 0.2173555 0.2138162 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= 4656 NPrTT= 23281 LenC2= 4052 LenP2D= 13678. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 1.51D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 134 134 134 134 134 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -554.982135842102 -555.009896746490 -0.027760904388 -552.550882204194 2.459014542296 -555.047294173878 -2.496411969684 -555.277288726563 -0.229994552686 -554.889589147302 0.387699579261 -555.318100326033 -0.428511178731 -555.289938385783 0.028161940250 -555.375963698378 -0.086025312595 -555.378531092033 -0.002567393655 -555.379118067646 -0.000586975613 -555.379123609807 -0.000005542161 -555.379262969660 -0.000139359853 -555.379260938822 0.000002030838 -555.379263346300 -0.000002407478 -555.379263845635 -0.000000499335 -555.379263906712 -0.000000061077 -555.379263910863 -0.000000004151 -555.379263912202 -0.000000001339 -555.379263912250 -0.000000000048 -555.379263912254 -0.000000000004 -555.379263912 21 5.527777678633e+02 -2.469711738689e+03 7.756489100056e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=50194243. IVT= 79318 IEndB= 79318 NGot= 939524096 MDV= 890731394 LenX= 890731394 LenY= 890711353 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523692 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=50122563. 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 5.21D-15 1.23D-09 XBig12= 1.48D+02 7.99D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 5.21D-15 1.23D-09 XBig12= 8.27D+01 3.10D+00. 78 vectors produced by pass 2 Test12= 5.21D-15 1.23D-09 XBig12= 2.84D-01 1.06D-01. 78 vectors produced by pass 3 Test12= 5.21D-15 1.23D-09 XBig12= 5.78D-05 9.26D-04. 37 vectors produced by pass 4 Test12= 5.21D-15 1.23D-09 XBig12= 4.72D-09 8.56D-06. 3 vectors produced by pass 5 Test12= 5.21D-15 1.23D-09 XBig12= 4.85D-13 8.95D-08. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 352 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 96.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 123.998 3.665 88.973 4.088 4.562 75.598 160.580 21.364 190.035 16.812 35.836 142.117 (Enter /mnt/data/applications/G09/g09/l716.exe) PT733.600S Sat Oct 7 02:17:12 2017 -18.80779 -18.80725 -18.75837 -14.21058 -9.96769 -9.94478 -9.92326 -9.91544 -9.90769 -9.90679 -9.90238 -1.11470 -0.96119 -0.92379 -0.77258 -0.73850 -0.70046 -0.64789 -0.59136 -0.54933 -0.54447 -0.53215 -0.48207 -0.47424 -0.45571 -0.45318 -0.44116 -0.42233 -0.40056 -0.38982 -0.38090 -0.36464 -0.35710 -0.33025 -0.32575 -0.31666 -0.30530 -0.30337 -0.29373 -0.27532 -0.27099 -0.25430 -0.24281 -0.21766 -0.12989 0.03707 0.04052 0.06476 0.07174 0.07521 0.09687 0.10129 0.11501 0.11844 0.13038 0.13752 0.14400 0.15381 0.15701 0.16353 0.16701 0.17422 0.18007 0.18265 0.19663 0.20772 0.22016 0.22701 0.23196 0.24230 0.25074 0.27207 0.28606 0.28724 0.28948 0.30023 0.31064 0.32567 0.33418 0.34467 0.36782 0.37875 0.39719 0.42482 0.43694 0.44695 0.46208 0.47714 0.50297 0.51217 0.52053 0.53117 0.54826 0.59488 0.62116 0.66543 0.67332 0.70628 0.72398 0.74912 0.77586 0.80618 0.82639 0.83898 0.84597 0.87882 0.92846 0.94623 0.96575 0.96941 0.98753 0.99215 0.99339 1.04918 1.08782 1.10748 1.12390 1.13614 1.13950 1.15336 1.15872 1.19649 1.26053 1.27060 1.36141 1.48271 1.56245 1.64176 1.68963 22.44419 22.51583 22.55855 22.59606 22.62984 22.65333 22.66618 31.24964 41.43888 41.48331 41.52525 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 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 -0.436359 -0.210447 -0.202643 0.146184 -0.372144 -0.375152 -0.367792 -0.379946 -0.398120 -0.368958 -0.327197 0.202690 0.200045 0.203154 0.199193 0.196996 0.192914 0.241557 0.219736 0.219711 0.187497 0.247770 0.252002 0.216393 0.182787 0.330129 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O O O N C C C C C C C -0.106230 -0.210447 -0.202643 0.146184 0.030591 0.027195 0.022119 0.081347 0.009087 0.130814 0.071984 0.00000 9.33573271e-01 -3.50084082e-01 7.28254879e-01 1.23998415e+02 3.66526118e+00 8.89727736e+01 4.08798750e+00 4.56242063e+00 7.55979874e+01 -22.9958 -0.0006 0.0006 0.0008 3.5441 4.9207 19.7002 26.8463 46.9489 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.5423 25.1241 46.9417 52.1965 80.3043 104.8737 132.9300 138.1876 148.8142 193.0420 259.0523 314.7317 354.4900 409.5215 454.4754 488.1202 591.7671 679.0450 725.4932 742.2704 773.5778 827.1606 844.4837 906.7765 947.0063 994.6887 1006.6049 1011.3122 1053.8368 1066.2558 1077.7615 1081.2034 1107.4430 1133.5522 1201.7277 1215.4011 1232.7586 1246.7209 1259.4321 1276.7522 1281.9641 1294.1580 1297.0588 1299.9566 1325.4464 1343.5203 1356.6599 1359.5532 1381.3936 1426.5621 1449.8010 1460.9656 1462.4557 1465.7126 1474.1101 1482.8576 1488.1534 2944.9180 2954.9577 2957.5531 2959.9180 2968.8852 2993.7856 2996.0836 3006.7421 3025.6432 3027.8284 3042.3983 3065.6929 3072.3700 3117.8064 3558.6401 3.5332 4.4695 2.7643 4.7466 2.3873 2.1956 3.6441 2.4169 2.1804 6.2657 3.8925 1.1661 4.0602 3.9772 3.2720 3.5041 5.5202 7.5707 1.0660 1.0888 1.1383 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