Gaussian 09 GINC-KIMIK2075 CBGUSER 000277972 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 150.06849999999997 0 1 AuxInfo=1/0/N:9,11,7,8,10,6,5,4,2,3,1/E:(9,10)/CRV:5.3,8.1,9.1,10.1/rA:22OO1O1O1NCCCCC3CHHHHHHHHHHH/rB:;;;s2s3;s5;s6;s1s6;s7;s1s4;s10;s6;s7;s7;s8;s8;s9;s9;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20683.inp" -scrdir="/scratch/" chk=000277972.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000277972 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 16 16 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 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 (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 1 1 2 3 4 5 6 6 6 7 7 7 8 8 9 9 9 10 11 11 11 8 10 5 5 10 6 7 8 12 9 13 14 15 16 17 18 19 11 20 21 22 1.4483 1.3888 1.2158 1.217 1.2066 1.5306 1.5376 1.5341 1.1276 1.5232 1.111 1.1115 1.1102 1.1064 1.0978 1.098 1.0978 1.4839 1.1022 1.1037 1.1034 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 2 2 3 5 5 5 7 7 8 6 6 6 9 9 13 1 1 1 6 6 15 7 7 7 17 17 18 1 1 4 10 10 10 20 20 21 1 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 11 11 11 11 11 11 10 3 6 6 7 8 12 8 12 12 9 13 14 13 14 14 6 15 16 15 16 16 17 18 19 18 19 19 4 11 11 20 21 22 21 22 22 118.2288 125.7284 116.6036 117.6645 108.8785 109.5533 107.5121 111.4874 109.9012 109.4206 112.1978 108.8137 110.0084 109.4597 110.1647 105.9954 110.1855 101.8682 109.2786 113.0123 111.2233 110.8558 112.0476 112.4081 110.9823 107.1358 107.1022 106.8515 120.9677 108.5163 130.5156 110.9806 112.6224 110.7567 107.8539 107.0602 107.3236 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 8 8 2 2 2 3 3 3 5 5 5 8 8 8 12 12 12 5 5 5 7 7 7 12 12 12 6 6 6 13 13 13 14 14 14 1 1 1 4 4 4 1 1 1 1 1 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 10 10 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 11 11 11 6 15 16 4 11 7 8 12 7 8 12 9 13 14 9 13 14 9 13 14 1 15 16 1 15 16 1 15 16 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 -76.5678 163.2422 45.9253 0.4793 -179.7067 -112.517 125.3244 6.5042 66.8458 -55.3129 -174.1331 68.4029 -170.3226 -54.609 -170.6167 -49.3422 66.3714 -49.1137 72.1607 -172.1257 -69.5675 43.6492 169.0914 169.8469 -76.9364 48.5058 48.0653 161.282 -73.2758 58.5924 -62.1273 178.2707 -62.3103 176.97 57.368 -178.4838 60.7965 -58.8055 124.5677 3.5347 -116.6584 -55.6421 -176.6751 63.1318 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 112 132 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 22 22 22 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= 3916 NPrTT= 19965 LenC2= 3713 LenP2D= 12949. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 3.37D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Using GEDIIS/GDIIS optimizer. local minimum Step number 36 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00022 0.00193 0.00248 0.00319 0.00376 0.00858 0.02329 0.03523 0.03567 0.04324 0.04517 0.04818 0.04954 0.05315 0.05451 0.05650 0.05690 0.06032 0.06341 0.07141 0.08354 0.11566 0.12096 0.13808 0.15106 0.15761 0.15879 0.16017 0.16056 0.16115 0.16458 0.16796 0.20022 0.21912 0.22857 0.24753 0.25242 0.26062 0.26482 0.28667 0.29868 0.30526 0.31647 0.32298 0.32460 0.32653 0.32866 0.33003 0.33356 0.33429 0.33659 0.33922 0.33953 0.34111 0.35318 0.38329 0.49038 0.59317 0.69021 0.94027 RFO step: Lambda=-1.01651715D-07. 1 2 0.00106941 0.00000058 0.00000049 0.00000024 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 2.80327 2.66306 2.42746 2.43202 2.36391 2.91033 2.92255 2.90100 2.08224 2.91518 2.09181 2.09083 2.07987 2.08632 2.08840 2.08722 2.08637 2.85191 2.07773 2.08236 2.08849 2.02137 2.18281 2.05436 2.04577 1.90054 1.90032 1.82865 1.95142 1.93848 1.93965 1.98167 1.86270 1.90013 1.91443 1.92580 1.87523 1.94519 1.82663 1.91336 1.93612 1.89838 1.94389 1.94313 1.95039 1.92269 1.88347 1.88393 1.87763 2.13679 1.92606 2.22026 1.91686 1.93165 1.90981 1.92870 1.90223 1.87383 -1.40486 2.78447 0.69782 -0.01918 3.11045 -1.98962 2.16177 0.08545 1.12936 -1.00243 -3.07875 1.03597 -3.13583 -1.11669 3.13652 -1.03528 0.98387 -0.96901 1.14238 -3.12166 -1.12801 0.89994 3.04373 3.05449 -1.20075 0.94304 0.87749 2.90543 -1.23396 0.98862 -1.11893 3.07804 -1.09345 3.08218 0.99597 3.12716 1.01961 -1.06660 2.89794 0.76370 -1.29784 -0.25632 -2.39057 1.83108 -0.00006 -0.00010 0.00001 0.00000 0.00004 -0.00007 -0.00002 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00004 -0.00001 0.00001 0.00000 -0.00010 0.00004 0.00001 -0.00004 0.00002 -0.00001 -0.00002 -0.00001 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00007 0.00007 -0.00005 0.00003 0.00001 -0.00001 0.00003 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00002 0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00002 0.00001 -0.00001 -0.00002 -0.00004 0.00007 0.00001 0.00000 0.00002 -0.00005 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00008 -0.00003 -0.00003 0.00009 -0.00017 0.00003 -0.00001 -0.00001 0.00008 -0.00011 -0.00013 0.00002 0.00009 0.00004 0.00001 -0.00004 0.00003 0.00001 -0.00005 0.00004 -0.00006 0.00002 -0.00002 0.00005 0.00004 -0.00003 0.00001 -0.00003 0.00000 0.00002 0.00001 -0.00001 -0.00001 -0.00015 0.00015 -0.00005 0.00021 -0.00025 0.00018 0.00002 -0.00013 -0.00044 -0.00048 -0.00045 -0.00014 -0.00044 -0.00027 -0.00028 -0.00020 0.00006 0.00005 0.00013 -0.00101 -0.00102 -0.00098 -0.00108 -0.00109 -0.00105 -0.00095 -0.00096 -0.00092 0.00042 0.00044 0.00046 0.00038 0.00039 0.00042 0.00022 0.00024 0.00026 -0.00035 -0.00036 -0.00033 -0.00031 -0.00033 -0.00030 -0.00034 -0.00035 -0.00032 -0.00349 -0.00383 -0.00364 -0.00381 -0.00415 -0.00396 -0.00012 -0.00009 -0.00004 -0.00003 0.00004 -0.00023 -0.00008 0.00006 -0.00002 0.00000 0.00003 -0.00002 0.00000 0.00002 -0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00006 -0.00010 -0.00003 0.00011 0.00004 -0.00015 0.00016 -0.00003 -0.00007 -0.00011 0.00002 0.00003 -0.00001 0.00011 -0.00003 -0.00005 -0.00006 0.00006 0.00012 -0.00011 -0.00004 0.00006 -0.00008 0.00005 -0.00001 0.00003 -0.00005 0.00003 0.00003 -0.00003 0.00001 -0.00013 0.00012 -0.00023 -0.00011 0.00031 -0.00040 0.00022 0.00024 -0.00038 -0.00044 -0.00042 0.00019 0.00024 -0.00039 -0.00034 -0.00032 -0.00024 -0.00019 -0.00017 -0.00033 -0.00033 -0.00022 -0.00033 -0.00033 -0.00022 -0.00035 -0.00035 -0.00024 0.00007 0.00005 0.00009 -0.00004 -0.00006 -0.00002 -0.00002 -0.00004 0.00001 0.00114 0.00108 0.00113 0.00105 0.00099 0.00104 0.00104 0.00099 0.00104 0.00319 0.00392 0.00350 0.00324 0.00398 0.00356 -0.00014 -0.00014 0.00002 -0.00002 0.00005 -0.00020 -0.00013 0.00008 -0.00001 0.00000 0.00003 -0.00003 0.00001 0.00002 -0.00002 0.00002 -0.00001 -0.00009 -0.00002 0.00003 -0.00001 -0.00020 0.00013 0.00004 -0.00016 0.00024 -0.00014 -0.00020 -0.00008 0.00011 0.00007 0.00000 0.00007 0.00000 -0.00004 -0.00011 0.00010 0.00006 -0.00009 -0.00006 0.00011 -0.00004 0.00002 0.00001 0.00000 -0.00005 0.00006 0.00003 -0.00004 0.00000 -0.00027 0.00027 -0.00028 0.00010 0.00006 -0.00022 0.00024 0.00011 -0.00082 -0.00092 -0.00087 0.00004 -0.00020 -0.00066 -0.00062 -0.00052 -0.00018 -0.00014 -0.00004 -0.00134 -0.00135 -0.00120 -0.00141 -0.00142 -0.00127 -0.00130 -0.00131 -0.00116 0.00049 0.00049 0.00056 0.00034 0.00033 0.00040 0.00020 0.00020 0.00027 0.00079 0.00072 0.00080 0.00074 0.00067 0.00075 0.00071 0.00064 0.00072 -0.00030 0.00009 -0.00014 -0.00057 -0.00017 -0.00040 2.80313 2.66292 2.42748 2.43199 2.36396 2.91012 2.92242 2.90108 2.08223 2.91518 2.09184 2.09080 2.07988 2.08634 2.08838 2.08724 2.08636 2.85182 2.07771 2.08238 2.08848 2.02117 2.18294 2.05440 2.04561 1.90078 1.90018 1.82845 1.95134 1.93859 1.93972 1.98167 1.86277 1.90013 1.91438 1.92569 1.87533 1.94525 1.82654 1.91329 1.93623 1.89834 1.94391 1.94313 1.95039 1.92263 1.88353 1.88396 1.87760 2.13679 1.92579 2.22054 1.91658 1.93175 1.90987 1.92848 1.90247 1.87394 -1.40567 2.78355 0.69695 -0.01914 3.11025 -1.99028 2.16115 0.08493 1.12918 -1.00257 -3.07879 1.03463 -3.13718 -1.11789 3.13511 -1.03669 0.98260 -0.97030 1.14107 -3.12282 -1.12751 0.90043 3.04429 3.05483 -1.20042 0.94344 0.87769 2.90563 -1.23369 0.98941 -1.11821 3.07884 -1.09272 3.08285 0.99671 3.12787 1.02025 -1.06589 2.89764 0.76380 -1.29798 -0.25689 -2.39073 1.83068 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000102 0.000024 0.003352 0.001069 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.604623e-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 1 1 2 3 4 5 6 6 6 7 7 7 8 8 9 9 9 10 11 11 11 8 10 5 5 10 6 7 8 12 9 13 14 15 16 17 18 19 11 20 21 22 1.4834 1.4092 1.2846 1.287 1.2509 1.5401 1.5465 1.5351 1.1019 1.5426 1.1069 1.1064 1.1006 1.104 1.1051 1.1045 1.1041 1.5092 1.0995 1.1019 1.1052 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 8 2 2 3 5 5 5 7 7 8 6 6 6 9 9 13 1 1 1 6 6 15 7 7 7 17 17 18 1 1 4 10 10 10 20 20 21 1 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 11 11 11 11 11 11 10 3 6 6 7 8 12 8 12 12 9 13 14 13 14 14 6 15 16 15 16 16 17 18 19 18 19 19 4 11 11 20 21 22 21 22 22 115.8163 125.0658 117.706 117.2141 108.893 108.8802 104.7741 111.8083 111.0668 111.1338 113.5414 106.7249 108.8693 109.6886 110.34 107.443 111.4513 104.6584 109.6273 110.9315 108.769 111.3767 111.3331 111.749 110.1619 107.915 107.9412 107.5804 122.4291 110.3552 127.2117 109.8281 110.6754 109.4242 110.5066 108.9897 107.3624 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 10 10 10 8 8 2 2 2 3 3 3 5 5 5 8 8 8 12 12 12 5 5 5 7 7 7 12 12 12 6 6 6 13 13 13 14 14 14 1 1 1 4 4 1 1 1 1 1 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 8 8 8 10 10 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 11 11 6 15 16 4 11 7 8 12 7 8 12 9 13 14 9 13 14 9 13 14 1 15 16 1 15 16 1 15 16 17 18 19 17 18 19 17 18 19 20 21 22 20 21 -80.4924 159.5385 39.9819 -1.0991 178.2156 -113.9971 123.8604 4.8958 64.7075 -57.435 -176.3996 59.3567 -179.6698 -63.9815 179.7096 -59.3169 56.3713 -55.5199 65.4535 -178.8582 -64.63 51.5627 174.3928 175.0096 -68.7977 54.0325 50.2764 166.4691 -70.7007 56.6436 -64.11 176.3586 -62.6503 176.5961 57.0648 179.1731 58.4195 -61.1118 166.04 43.757 -74.3606 -14.6863 -136.9693 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 150.06849999999997 AuxInfo=1/0/N:9,11,7,8,10,6,5,4,2,3,1/E:(9,10)/CRV:5.3,8.1,9.1,10.1/rA:22OO1O1O1NCCCCC3CHHHHHHHHHHH/rB:;;;s2s3;s5;s6;s1s6;s7;s1s4;s10;s6;s7;s7;s8;s8;s9;s9;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.576349 0.000000 3.496939 2.165020 0.000000 2.260400 4.522286 5.118537 0.000000 3.006974 1.215770 1.217032 4.240871 0.000000 2.446282 2.342546 2.356633 3.116406 1.530612 0.000000 3.803748 3.335856 2.961419 4.142607 2.496017 1.537630 0.000000 1.448292 3.433512 2.878464 2.705552 2.503584 1.534088 2.538862 0.000000 4.964009 3.451349 3.684694 4.984605 3.063732 2.540527 1.523225 3.892953 0.000000 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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 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 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 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 1.13236 0.85931 0.95177 0.87036 1.08062 1.21250 1.14823 0.26958 0.40843 0.30394 1.13261 0.85892 0.98369 0.90981 1.07225 1.16200 1.11219 0.35555 0.30553 0.28796 1.13260 0.85892 0.98196 0.90920 1.05373 1.33649 0.95918 0.34266 0.42799 0.19219 1.13244 0.85924 0.97302 0.83450 1.20477 1.06441 1.14650 0.38643 0.26776 0.34128 1.15956 0.83063 0.91080 0.52967 0.97744 1.02757 0.96301 0.27016 0.15988 0.02973 1.17441 0.81397 0.74539 0.56653 0.88892 0.75583 0.93843 0.02919 0.00769 0.14676 1.17426 0.81428 0.72341 0.63064 0.86444 0.88983 0.91898 0.08274 0.15003 0.14271 1.17438 0.81414 0.74678 0.64093 0.75379 0.90687 0.94249 0.05676 0.16546 0.16578 1.17420 0.81436 0.72439 0.68373 0.89964 0.93233 0.89571 0.17257 0.22971 0.16838 1.17460 0.81401 0.81567 0.18720 0.84841 0.84058 0.77991 0.07354 0.08483 0.08735 1.17413 0.81435 0.72646 0.71321 0.89565 0.91252 0.95526 0.16734 0.18667 0.22888 0.49865 0.21602 0.50876 0.27415 0.50768 0.25984 0.50634 0.23076 0.50723 0.26136 0.51238 0.26280 0.51247 0.25477 0.51264 0.25813 0.50283 0.24962 0.50360 0.22932 0.50194 0.24601 -1.1190 2.4205 0.1912 2.6735 -57.8763 -70.7695 -69.6611 10.4773 -2.3173 5.1813 8.2260 -4.6672 -3.5588 10.4773 -2.3173 5.1813 -52.4446 11.1787 17.1885 -14.7972 0.4254 -2.7907 -10.6920 0.6339 10.4352 -6.6896 -1587.3753 -530.9478 -353.3888 6.3940 -51.2260 -4.2092 45.4073 -76.2543 57.3678 -383.9987 -369.4118 -156.7434 34.2732 -29.4429 11.9738 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 150.06849999999997 AuxInfo=1/0/N:9,11,7,8,10,6,5,4,2,3,1/E:(9,10)/CRV:5.3,8.1,9.1,10.1/rA:22OO1O1O1NCCCCC3CHHHHHHHHHHH/rB:;;;s2s3;s5;s6;s1s6;s7;s1s4;s10;s6;s7;s7;s8;s8;s9;s9;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.597669 0.000000 3.505957 2.281652 0.000000 2.332687 4.651760 5.247455 0.000000 2.990221 1.284555 1.286969 4.330476 0.000000 2.494564 2.421054 2.416808 3.230895 1.540078 0.000000 3.866774 3.427459 2.988935 4.294970 2.511198 1.546549 0.000000 1.483424 3.490336 2.919383 2.740447 2.501718 1.535142 2.551960 0.000000 5.076883 3.492476 3.589576 5.309797 3.017541 2.584064 1.542647 3.941094 0.000000 1.409232 4.230610 4.704695 1.250928 3.918358 3.181169 4.519236 2.450968 5.604081 0.000000 2.396470 4.915028 5.581702 2.475039 4.855811 4.467877 5.910318 3.770901 6.905243 1.509168 0.000000 2.697046 2.421194 3.268841 2.728369 2.109845 1.101872 2.197961 2.188730 2.821032 2.892291 4.125360 0.000000 4.088369 4.319765 3.985191 4.021988 3.453086 2.145330 1.106940 2.746713 2.180755 4.507912 5.989367 2.527516 0.000000 4.161039 3.888714 2.735765 4.999387 2.766872 2.173195 1.106421 2.756595 2.188714 5.061714 6.418795 3.098072 1.784302 0.000000 2.058697 3.848975 2.577262 3.763127 2.684512 2.185237 2.883618 1.100621 4.301059 3.304226 4.440009 3.094505 3.228543 2.646623 0.000000 2.125952 4.402647 3.913556 2.460191 3.457473 2.160136 2.732604 1.104031 4.187737 2.599982 4.046411 2.583054 2.464495 3.011323 1.821008 0.000000 5.210825 3.521742 4.235447 5.044303 3.372552 2.833859 2.200337 4.264311 1.105136 5.475430 6.721744 2.622570 2.555676 3.114017 4.851708 4.440919 0.000000 5.316046 3.051651 3.134862 5.893991 2.727630 2.897485 2.205086 4.305169 1.104509 5.988542 7.163129 3.224880 3.110986 2.544245 4.514233 4.789090 1.786677 0.000000 5.990166 4.567178 4.418505 6.125426 4.032302 3.531785 2.184671 4.732979 1.104060 6.517888 7.879507 3.819568 2.501600 2.537190 4.999233 4.822747 1.786611 1.782004 0.000000 3.331008 5.784928 6.592140 2.651626 5.784821 5.244198 6.609635 4.580158 7.567523 2.147586 1.099485 4.760327 6.549177 7.202827 5.335368 4.649661 7.271662 7.919491 8.508033 0.000000 2.558395 5.407822 5.713554 3.256479 5.214932 4.946175 6.376151 4.002411 7.491210 2.160133 1.101935 4.821644 6.495636 6.718773 4.428604 4.330293 7.443817 7.694166 8.448492 1.808863 0.000000 2.773392 4.407155 5.398667 3.089847 4.613331 4.523000 6.039832 4.134058 6.848481 2.146713 1.105183 4.098345 6.279241 6.588288 4.786871 4.616642 6.610186 6.967194 7.888742 1.794742 1.778351 0.000000 1.6956252 0.6451829 0.5662975 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= 131 131 131 131 131 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 3916 NPrTT= 19965 LenC2= 3694 LenP2D= 12854. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 3.42D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 131 131 131 131 131 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -589.706698376368 -589.835292874399 -0.128594498030 -589.977115447235 -0.141822572836 -589.152161847428 0.824953599807 -589.986250826770 -0.834088979342 -590.075583640020 -0.089332813250 -590.079089670848 -0.003506030828 -590.081359506770 -0.002269835922 -590.081715565857 -0.000356059086 -590.081735144920 -0.000019579064 -590.081732183075 0.000002961845 -590.081731988060 0.000000195016 -590.081732227646 -0.000000239587 -590.081732301023 -0.000000073377 -590.081732328846 -0.000000027823 -590.081732332040 -0.000000003194 -590.081732332205 -0.000000000165 -590.081732332210 -0.000000000005 -590.081732332 18 5.882974371750e+02 -2.703468998551e+03 8.645139786327e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779733. IVT= 72450 IEndB= 72450 NGot= 402653184 MDV= 364049704 LenX= 364049704 LenY= 364031839 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.40229466e-01 9.52300262e-01 7.52267426e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 8 8 8 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.008497325 -0.018510797 0.014351358 0.003393107 -0.065381570 -0.073371749 0.025327048 -0.012355560 0.091757345 0.011278581 0.052091160 -0.046660340 -0.027403821 0.065930464 -0.020782914 -0.009012188 0.020127337 -0.008858525 0.001392986 0.006001298 0.006408252 0.003791601 0.001544501 0.010271820 0.008232341 0.000027175 -0.004412468 -0.008230902 -0.038936004 0.036405599 -0.018405957 -0.013763856 -0.003392466 0.006581272 -0.003161554 0.014699046 -0.001453080 -0.003521561 -0.000894736 -0.002625909 -0.001338105 -0.001749289 0.006236327 0.004898934 -0.005268689 0.004422888 -0.000289481 -0.001501083 -0.003232426 0.000582705 -0.004048454 0.001522463 -0.004599192 0.001020546 0.003096784 0.003209569 0.001085327 -0.000207680 0.002209852 -0.002014229 0.003282086 0.003671455 -0.000771362 0.000511807 0.001563228 -0.002272987 0.091757345 0.022987898 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -590.101652752869 -590.101772170230 -0.000119417361 -590.101763399529 0.000008770701 -590.101772340571 -0.000008941041 -590.101812025449 -0.000039684878 -590.101810918062 0.000001107387 -590.101812184812 -0.000001266750 -590.101812130377 0.000000054435 -590.101812234425 -0.000000104048 -590.101812238954 -0.000000004529 -590.101812239020 -0.000000000066 -590.101812239028 -0.000000000008 -590.101812239028 0.000000000000 -590.101812239 13 5.875287219985e+02 -2.680395740229e+03 8.535622763585e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779733. IVT= 72450 IEndB= 72450 NGot= 402653184 MDV= 364049704 LenX= 364049704 LenY= 364031839 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 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 -18.821434 -18.810140 -18.809509 -18.777314 -14.209877 -10.046047 -9.980397 -9.977440 -9.929975 -9.918138 -9.902581 -1.116787 -1.023715 -0.963818 -0.946991 -0.787565 -0.712390 -0.686920 -0.647854 -0.594172 -0.540368 -0.517937 -0.490290 -0.483083 -0.452444 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29.115862 29.116901 29.116757 29.117107 22.048004 15.958139 15.957830 15.956572 15.957927 15.954780 15.957293 2.514085 2.479759 2.834215 2.813379 1.618347 1.526345 1.578881 1.860403 1.617526 1.820886 1.997444 1.715139 1.520079 2.006138 1.861963 1.479445 1.992916 1.203765 1.400581 1.444529 1.290939 1.296683 1.462814 1.507201 1.298574 1.245672 1.947442 2.459402 2.356478 2.362698 2.510886 2.482575 2.805352 2.260210 2.231677 2.681831 1.185865 1.373847 1.232372 1.385254 1.398427 1.466454 1.616334 1.430375 1.039706 1.990722 1.232326 1.370712 1.575959 1.277862 1.826191 1.601996 1.725336 1.798946 1.507944 1.730425 1.377412 1.555247 1.524509 1.878119 2.227465 2.014875 1.552879 1.770473 1.823338 2.091477 1.987207 2.488428 2.281330 2.007282 3.112803 2.088394 2.152507 2.512276 2.101492 2.304222 2.404670 2.495982 2.300267 2.624084 2.549589 2.500603 2.431015 2.310206 2.543743 2.647632 2.765062 2.802769 2.966614 2.855390 2.898693 2.828919 3.043934 2.668835 2.667636 2.621030 2.613611 2.658293 2.761527 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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 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 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 1.13243 0.85926 0.95415 0.89371 1.05518 1.19758 1.15717 0.25790 0.39942 0.33328 1.13278 0.85881 0.99299 0.93162 1.06983 1.16758 1.04500 0.37352 0.34072 0.28453 1.13276 0.85882 0.99084 0.93496 1.03182 1.32141 0.93264 0.35224 0.44129 0.21977 1.13254 0.85916 0.97641 0.85878 1.22044 1.04940 1.10612 0.41567 0.26668 0.36053 1.15975 0.83054 0.90918 0.59788 0.95120 1.00216 0.93344 0.27869 0.15950 0.03380 1.17444 0.81396 0.74889 0.55681 0.88825 0.73387 0.95388 0.03342 0.00670 0.16687 1.17428 0.81428 0.72467 0.63231 0.85447 0.88707 0.92296 0.06854 0.14709 0.14664 1.17440 0.81413 0.74669 0.63998 0.75272 0.89932 0.94259 0.05237 0.15400 0.16520 1.17423 0.81438 0.72324 0.69554 0.88476 0.93000 0.89697 0.15944 0.22538 0.17829 1.17471 0.81402 0.81603 0.22486 0.82515 0.83907 0.75283 0.07774 0.07713 0.10093 1.17416 0.81434 0.72707 0.71805 0.88909 0.90988 0.95074 0.16674 0.18508 0.21416 0.50929 0.19966 0.50991 0.27255 0.50967 0.26144 0.50918 0.22569 0.50621 0.25769 0.50934 0.26830 0.50925 0.25634 0.50975 0.26375 0.50454 0.24790 0.50317 0.24367 0.50081 0.24115 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 O O O O N C C C C C C H H H H H H H H H H H -0.240079 -0.197389 -0.216553 -0.245723 0.143850 -0.077104 -0.372323 -0.341406 -0.682230 0.297526 -0.749299 0.291049 0.217537 0.228891 0.265127 0.236098 0.222357 0.234412 0.226500 0.247557 0.253167 0.258036 0.00000 -3.26513733e-01 9.77733597e-01 1.47381160e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8299 2.4852 0.3746 2.6467 -58.8284 -71.6573 -68.8004 12.1499 -2.3536 4.6080 7.6003 -5.2286 -2.3717 12.1499 -2.3536 4.6080 -46.0711 9.7790 23.1607 -10.9832 -2.6997 0.8833 -9.7400 2.6693 11.9729 -7.4197 -1698.0870 -550.3481 -317.8230 24.4180 -39.0582 -0.1850 31.9296 -50.5092 34.3988 -411.7325 -374.6776 -155.9771 28.7495 -22.8316 7.7907 0 -590.1018122 3.654E-9 2.338E-5 5.6506631,-3.8873333,-1.7633299,9.033189,-1.7498538,3.4259529 C01 [X(C6H11N1O4)] -0.3265137 0.9777336 0.1473812 @ -0.000036477 -0.000005090 -0.000027337 -0.000024288 -0.000005504 -0.000005331 -0.000030921 0.000023857 0.000017996 0.000041542 0.000036919 -0.000013687 0.000018450 0.000033550 -0.000046500 0.000053167 -0.000032421 0.000021374 -0.000024005 0.000007227 0.000013929 -0.000028641 -0.000025031 -0.000030763 -0.000003249 -0.000006826 -0.000003399 -0.000013911 0.000020437 0.000031547 0.000074415 -0.000062381 0.000026188 0.000006629 -0.000021606 -0.000001963 0.000004059 0.000004187 -0.000017849 0.000000709 -0.000001978 -0.000006483 -0.000020998 -0.000002093 0.000011417 -0.000007636 0.000006649 -0.000009473 0.000001625 0.000000302 0.000008439 0.000004013 -0.000012120 0.000001958 0.000002814 -0.000013233 0.000008952 0.000009156 0.000037942 0.000020174 -0.000029955 0.000013544 -0.000000368 0.000003504 0.000003669 0.000001180 150.06849999999997 AuxInfo=1/0/N:9,11,7,8,10,6,5,4,2,3,1/E:(9,10)/CRV:5.3,8.1,9.1,10.1/rA:22OO1O1O1NCCCCC3CHHHHHHHHHHH/rB:;;;s2s3;s5;s6;s1s6;s7;s1s4;s10;s6;s7;s7;s8;s8;s9;s9;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000277972 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C6H11NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 150.06849999999997 0 1 AuxInfo=1/0/N:9,11,7,8,10,6,5,4,2,3,1/E:(9,10)/CRV:5.3,8.1,9.1,10.1/rA:22OO1O1O1NCCCCC3CHHHHHHHHHHH/rB:;;;s2s3;s5;s6;s1s6;s7;s1s4;s10;s6;s7;s7;s8;s8;s9;s9;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6878.inp" -scrdir="/scratch/" chk=000277972-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 000277972 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 16 16 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 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 (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| 0.000219 0.000068 0.079579 0.030350 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.179569e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 649.2029294545 132 308 132 43 43 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 22 22 22 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 0 150.06849999999997 AuxInfo=1/0/N:9,11,7,8,10,6,5,4,2,3,1/E:(9,10)/CRV:5.3,8.1,9.1,10.1/rA:22OO1O1O1NCCCCC3CHHHHHHHHHHH/rB:;;;s2s3;s5;s6;s1s6;s7;s1s4;s10;s6;s7;s7;s8;s8;s9;s9;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.597669 0.000000 3.505957 2.281651 0.000000 2.332687 4.651760 5.247455 0.000000 2.990221 1.284555 1.286969 4.330475 0.000000 2.494564 2.421053 2.416808 3.230895 1.540079 0.000000 3.866774 3.427459 2.988934 4.294970 2.511198 1.546548 0.000000 1.483424 3.490336 2.919383 2.740447 2.501718 1.535143 2.551959 0.000000 5.076883 3.492475 3.589576 5.309798 3.017542 2.584064 1.542647 3.941094 0.000000 1.409233 4.230610 4.704696 1.250928 3.918359 3.181170 4.519236 2.450968 5.604082 0.000000 2.396470 4.915028 5.581702 2.475039 4.855811 4.467878 5.910317 3.770901 6.905244 1.509167 0.000000 2.697046 2.421193 3.268841 2.728369 2.109846 1.101872 2.197961 2.188730 2.821032 2.892291 4.125361 0.000000 4.088368 4.319764 3.985191 4.021988 3.453086 2.145330 1.106940 2.746712 2.180756 4.507913 5.989367 2.527516 0.000000 4.161039 3.888714 2.735765 4.999387 2.766873 2.173195 1.106421 2.756595 2.188714 5.061715 6.418795 3.098072 1.784302 0.000000 2.058697 3.848974 2.577262 3.763127 2.684512 2.185237 2.883618 1.100621 4.301059 3.304226 4.440009 3.094505 3.228542 2.646623 0.000000 2.125952 4.402647 3.913557 2.460191 3.457473 2.160136 2.732603 1.104031 4.187737 2.599983 4.046411 2.583053 2.464493 3.011323 1.821008 0.000000 5.210825 3.521742 4.235447 5.044303 3.372552 2.833858 2.200338 4.264311 1.105137 5.475431 6.721745 2.622570 2.555677 3.114016 4.851708 4.440919 0.000000 5.316046 3.051650 3.134861 5.893991 2.727631 2.897484 2.205086 4.305169 1.104509 5.988542 7.163129 3.224880 3.110986 2.544245 4.514233 4.789089 1.786677 0.000000 5.990166 4.567178 4.418505 6.125426 4.032302 3.531785 2.184672 4.732979 1.104059 6.517889 7.879507 3.819568 2.501601 2.537190 4.999233 4.822747 1.786611 1.782004 0.000000 3.331008 5.784928 6.592140 2.651627 5.784821 5.244198 6.609635 4.580158 7.567524 2.147586 1.099485 4.760327 6.549178 7.202827 5.335368 4.649661 7.271663 7.919491 8.508034 0.000000 2.558395 5.407822 5.713554 3.256479 5.214932 4.946175 6.376150 4.002412 7.491211 2.160132 1.101935 4.821644 6.495636 6.718774 4.428604 4.330294 7.443817 7.694165 8.448492 1.808863 0.000000 2.773393 4.407156 5.398667 3.089847 4.613331 4.523000 6.039832 4.134059 6.848482 2.146713 1.105184 4.098346 6.279241 6.588289 4.786871 4.616643 6.610186 6.967194 7.888743 1.794743 1.778351 0.000000 C6H11NO4 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 0 150.06849999999997 AuxInfo=1/0/N:9,11,7,8,10,6,5,4,2,3,1/E:(9,10)/CRV:5.3,8.1,9.1,10.1/rA:22OO1O1O1NCCCCC3CHHHHHHHHHHH/rB:;;;s2s3;s5;s6;s1s6;s7;s1s4;s10;s6;s7;s7;s8;s8;s9;s9;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;; 1.6956255 0.6451828 0.5662974 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= 3916 NPrTT= 19965 LenC2= 3694 LenP2D= 12854. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 3.42D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 131 131 131 131 131 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -589.704873328483 -589.712124964226 -0.007251635743 -587.448936126006 2.263188838220 -589.827710362022 -2.378774236016 -590.028914210372 -0.201203848350 -589.573387404501 0.455526805871 -590.029316394113 -0.455928989612 -589.925077997937 0.104238396176 -590.096050340420 -0.170972342483 -590.098206186537 -0.002155846117 -590.101798502792 -0.003592316255 -590.101825031216 -0.000026528424 -590.101800830051 0.000024201165 -590.101788848677 0.000011981374 -590.101802467967 -0.000013619290 -590.101802998597 -0.000000530629 -590.101802967009 0.000000031588 -590.101803023224 -0.000000056215 -590.101803032440 -0.000000009216 -590.101803032625 -0.000000000186 -590.101803032648 -0.000000000022 -590.101803032662 -0.000000000014 -590.101803033 22 5.875288104185e+02 -2.680395891552e+03 8.535623486462e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=39779953. IVT= 72670 IEndB= 72670 NGot= 939524096 MDV= 900920396 LenX= 900920396 LenY= 900902531 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= 8778 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 939523740 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=39713853. 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 5.55D-15 1.45D-09 XBig12= 1.68D+02 9.35D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.55D-15 1.45D-09 XBig12= 6.26D+01 2.51D+00. 66 vectors produced by pass 2 Test12= 5.55D-15 1.45D-09 XBig12= 2.98D-01 6.19D-02. 66 vectors produced by pass 3 Test12= 5.55D-15 1.45D-09 XBig12= 1.29D-04 1.55D-03. 39 vectors produced by pass 4 Test12= 5.55D-15 1.45D-09 XBig12= 7.03D-09 1.20D-05. 3 vectors produced by pass 5 Test12= 5.55D-15 1.45D-09 XBig12= 5.20D-13 7.62D-08. InvSVY: IOpt=1 It= 1 EMax= 5.83D-15 Solved reduced A of dimension 306 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 84.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 92.976 2.786 81.516 -6.869 0.485 80.170 124.787 -3.611 151.144 -31.102 12.501 195.785 (Enter /mnt/data/applications/G09/g09/l716.exe) PT674.200S 2018-03-25T22:30:33.000+02:00 -18.82143 -18.81013 -18.80951 -18.77732 -14.20987 -10.04605 -9.98039 -9.97743 -9.92997 -9.91815 -9.90258 -1.11678 -1.02372 -0.96381 -0.94699 -0.78756 -0.71239 -0.68692 -0.64785 -0.59417 -0.54037 -0.51794 -0.49029 -0.48308 -0.45244 -0.44867 -0.43334 -0.43116 -0.41103 -0.40007 -0.39184 -0.37757 -0.36309 -0.35578 -0.33984 -0.33019 -0.32249 -0.31456 -0.27744 -0.27545 -0.25644 -0.24658 -0.24301 -0.13157 -0.06166 0.02794 0.04429 0.07097 0.07901 0.09574 0.10827 0.11675 0.12372 0.12944 0.13784 0.14789 0.15568 0.15836 0.16314 0.17081 0.17588 0.18452 0.19287 0.19758 0.23631 0.23997 0.24108 0.25579 0.25864 0.27219 0.27439 0.30460 0.30978 0.32896 0.34444 0.35650 0.36170 0.38779 0.39811 0.42716 0.45125 0.47949 0.49875 0.50382 0.53739 0.54746 0.58652 0.59579 0.61531 0.64217 0.67527 0.70013 0.71193 0.71764 0.73977 0.78058 0.79405 0.83992 0.84707 0.86465 0.89782 0.91601 0.95360 0.97989 1.02381 1.05516 1.06425 1.06794 1.08195 1.09160 1.13538 1.14866 1.18028 1.19923 1.26192 1.28212 1.35309 1.59787 1.63076 1.68353 1.72123 22.35223 22.43413 22.55222 22.59712 22.60095 22.63082 31.25046 41.44565 41.48436 41.50726 41.53247 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 O O O O N C C C C C C H H H H H H H H H H H -0.240030 -0.197410 -0.216575 -0.245698 0.143883 -0.077063 -0.372053 -0.341522 -0.682412 0.297395 -0.749249 0.291031 0.217468 0.228833 0.265187 0.236102 0.222405 0.234431 0.226521 0.247557 0.253171 0.258027 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 O N C C C C C C -0.240030 -0.197410 -0.216575 -0.245698 0.143883 0.213968 0.074248 0.159768 0.000945 0.297395 0.009507 0.00000 2.90095541e-01 -9.16027552e-01 4.01509996e-01 9.29757411e+01 2.78592682e+00 8.15157370e+01 -6.86899493e+00 4.84766415e-01 8.01696469e+01 -14.5894 -7.3531 0.0011 0.0013 0.0014 8.6588 33.0593 37.9859 50.0062 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 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