Gaussian 09 GINC-KIMIK2100 CBGUSER 000143272 EM64L-G09RevD.01 17-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 128.08440000000002 0 1 AuxInfo=1/0/N:7,8,9,10,3,4,5,6,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:3.3,4.3,7.3,8.3/rA:24OOCCC3C3CCC3C3HHHHHHHHHHHHHH/rB:;s1;s2;s1;s2s5;s3;s4;s5;s6;s3;s3;s4;s4;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32417.inp" -scrdir="/scratch/" chk=000143272.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000143272 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 3 3 3 4 4 4 5 5 6 7 7 7 8 8 8 9 9 10 10 3 5 4 6 7 11 12 8 13 14 6 9 10 15 16 17 18 19 20 21 22 23 24 1.4124 1.3852 1.4124 1.3852 1.5138 1.0957 1.0975 1.5138 1.0957 1.0976 1.4569 1.3421 1.3421 1.0938 1.0951 1.0952 1.0937 1.0952 1.0951 1.0848 1.0854 1.0847 1.0854 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 1 1 1 7 7 11 2 2 2 8 8 13 1 1 6 2 2 5 3 3 3 15 15 16 4 4 4 18 18 19 5 5 21 6 6 23 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 5 6 7 11 12 11 12 12 8 13 14 13 14 14 6 9 9 5 10 10 15 16 17 16 17 17 18 19 20 19 20 20 21 22 22 23 24 24 110.5816 110.5834 109.0141 112.1793 110.3091 107.3708 109.0463 108.8349 109.0119 112.1742 110.3005 107.3709 109.0562 108.8415 114.9389 120.659 124.4021 114.9334 120.6687 124.3978 111.0007 110.6224 110.6473 108.7667 108.7912 106.8945 111.0004 110.6126 110.6525 108.7669 108.8007 106.8898 121.9876 122.124 115.8637 121.9862 122.1283 115.8608 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 3 3 6 6 6 4 4 1 1 1 11 11 11 12 12 12 2 2 2 13 13 13 14 14 14 1 1 9 9 1 1 6 6 2 2 5 5 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 3 3 3 5 5 4 4 4 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 9 9 9 9 10 10 10 10 7 11 12 6 9 8 13 14 5 10 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 2 10 2 10 21 22 21 22 23 24 23 24 179.3899 -61.8266 59.6819 -119.9974 60.0031 179.399 -61.8219 59.6855 -119.9838 59.9888 -179.5709 -58.7297 59.5402 58.6819 179.5231 -62.207 -59.0838 61.7574 -179.9727 -179.572 -58.7373 59.5238 58.6882 179.5228 -62.216 -59.0907 61.7439 -179.9949 179.9772 0.0057 -0.0234 -179.9948 2.1035 -179.7783 -177.8959 0.2223 2.124 -179.7615 -177.9061 0.2084 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 111 144 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 24 24 24 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= 19558 LenC2= 3715 LenP2D= 12838. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 2.03D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00313 0.00583 0.00608 0.01180 0.01528 0.01888 0.02140 0.02328 0.02556 0.02855 0.02855 0.02970 0.03298 0.04883 0.05527 0.05731 0.05736 0.05770 0.05788 0.05794 0.05833 0.10733 0.11280 0.13595 0.14019 0.14506 0.15944 0.16000 0.16000 0.16000 0.16000 0.16000 0.16048 0.16070 0.16594 0.21952 0.22182 0.23056 0.25000 0.25000 0.25000 0.26003 0.28305 0.30972 0.31092 0.33880 0.33957 0.34008 0.34162 0.34222 0.34226 0.34236 0.34383 0.34446 0.34633 0.35355 0.35401 0.35426 0.35901 0.38643 0.42389 0.43623 0.48167 0.51663 0.56739 0.59131 RFO step: Lambda=-8.91939331D-08. 1 2 3 0.00125017 0.00000174 0.00000000 0.00000063 0.00000019 0.00000019 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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 2.78445 2.65535 2.78445 2.65535 2.88499 2.09730 2.09724 2.88499 2.09730 2.09724 2.81651 2.57864 2.57864 2.08865 2.08513 2.08514 2.08865 2.08513 2.08514 2.06420 2.06075 2.06420 2.06075 2.04461 2.04460 1.86674 1.90543 1.90577 1.94723 1.94721 1.89085 1.86674 1.90543 1.90576 1.94723 1.94721 1.89085 1.93909 2.18848 2.15562 1.93909 2.18848 2.15562 1.92123 1.93179 1.93184 1.89325 1.89320 1.89151 1.92123 1.93179 1.93184 1.89325 1.89320 1.89151 2.14832 2.07118 2.06369 2.14832 2.07118 2.06369 3.13891 -1.03493 1.02939 -3.14030 0.00125 3.13890 -1.03494 1.02938 -3.14029 0.00125 3.14143 -1.04892 1.04863 1.05887 -3.13148 -1.03393 -1.05879 1.03404 3.13160 3.14143 -1.04892 1.04863 1.05887 -3.13148 -1.03392 -1.05879 1.03404 3.13160 -3.14062 0.00102 0.00102 -3.14053 0.00050 -3.14125 -3.14115 0.00029 0.00050 -3.14125 -3.14115 0.00029 0.00006 -0.00005 0.00006 -0.00005 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00004 0.00000 0.00000 0.00002 0.00001 0.00001 0.00002 0.00001 0.00001 0.00004 0.00001 0.00004 0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00005 -0.00001 -0.00004 0.00005 -0.00001 -0.00004 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00003 -0.00005 0.00002 0.00003 -0.00005 0.00002 0.00001 0.00002 0.00000 0.00000 0.00002 0.00001 0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00025 -0.00013 0.00025 -0.00013 -0.00005 -0.00010 -0.00005 -0.00005 -0.00010 -0.00005 -0.00008 0.00005 0.00005 0.00001 0.00004 0.00001 0.00001 0.00004 0.00001 0.00003 0.00001 0.00003 0.00001 -0.00009 -0.00008 -0.00003 -0.00007 -0.00016 0.00007 -0.00004 0.00022 -0.00003 -0.00007 -0.00016 0.00007 -0.00004 0.00022 0.00008 0.00015 -0.00023 0.00008 0.00015 -0.00023 0.00002 0.00009 0.00016 -0.00006 -0.00005 -0.00017 0.00002 0.00009 0.00016 -0.00006 -0.00004 -0.00017 0.00009 0.00019 -0.00028 0.00009 0.00019 -0.00028 0.00143 0.00147 0.00159 -0.00087 -0.00093 0.00143 0.00147 0.00159 -0.00087 -0.00093 0.00012 0.00011 0.00007 0.00018 0.00017 0.00012 -0.00012 -0.00013 -0.00018 0.00012 0.00011 0.00007 0.00018 0.00017 0.00012 -0.00012 -0.00013 -0.00018 -0.00131 -0.00125 -0.00125 -0.00119 0.00007 0.00007 -0.00001 -0.00001 0.00007 0.00007 0.00000 -0.00001 0.00008 -0.00003 0.00008 -0.00003 -0.00001 0.00001 0.00002 -0.00001 0.00001 0.00002 0.00019 -0.00004 -0.00004 0.00003 -0.00001 0.00001 0.00003 -0.00001 0.00001 0.00005 -0.00001 0.00005 -0.00001 0.00004 0.00003 0.00001 0.00012 -0.00005 -0.00007 0.00003 -0.00004 0.00001 0.00012 -0.00005 -0.00007 0.00003 -0.00004 0.00018 -0.00017 -0.00001 0.00018 -0.00017 -0.00001 0.00003 -0.00005 -0.00011 0.00002 0.00005 0.00006 0.00003 -0.00005 -0.00011 0.00002 0.00005 0.00006 0.00007 0.00004 -0.00010 0.00007 0.00004 -0.00010 0.00052 0.00052 0.00051 -0.00044 -0.00018 0.00052 0.00052 0.00051 -0.00044 -0.00018 0.00007 0.00009 0.00006 -0.00005 -0.00003 -0.00006 0.00003 0.00005 0.00002 0.00007 0.00009 0.00006 -0.00005 -0.00003 -0.00006 0.00003 0.00005 0.00002 0.00012 -0.00013 -0.00014 -0.00039 -0.00038 -0.00037 -0.00009 -0.00008 -0.00038 -0.00037 -0.00009 -0.00008 0.00033 -0.00017 0.00033 -0.00017 -0.00006 -0.00008 -0.00003 -0.00006 -0.00008 -0.00003 0.00011 0.00001 0.00001 0.00004 0.00003 0.00002 0.00004 0.00003 0.00002 0.00008 0.00000 0.00008 0.00000 -0.00005 -0.00005 -0.00002 0.00005 -0.00021 0.00001 -0.00001 0.00018 -0.00002 0.00005 -0.00021 0.00001 -0.00001 0.00018 0.00026 -0.00002 -0.00023 0.00026 -0.00002 -0.00023 0.00004 0.00005 0.00005 -0.00004 0.00000 -0.00011 0.00004 0.00005 0.00005 -0.00004 0.00000 -0.00011 0.00016 0.00023 -0.00039 0.00016 0.00023 -0.00039 0.00196 0.00198 0.00211 -0.00131 -0.00111 0.00196 0.00198 0.00210 -0.00131 -0.00111 0.00019 0.00020 0.00012 0.00013 0.00014 0.00006 -0.00010 -0.00008 -0.00016 0.00019 0.00020 0.00012 0.00013 0.00014 0.00006 -0.00009 -0.00008 -0.00016 -0.00119 -0.00138 -0.00139 -0.00158 -0.00031 -0.00030 -0.00009 -0.00008 -0.00031 -0.00030 -0.00009 -0.00008 2.78478 2.65518 2.78478 2.65518 2.88493 2.09721 2.09721 2.88493 2.09721 2.09721 2.81662 2.57865 2.57865 2.08869 2.08516 2.08516 2.08869 2.08516 2.08516 2.06428 2.06075 2.06428 2.06075 2.04456 2.04455 1.86672 1.90548 1.90555 1.94723 1.94720 1.89103 1.86672 1.90548 1.90555 1.94723 1.94720 1.89103 1.93935 2.18845 2.15538 1.93935 2.18845 2.15538 1.92127 1.93184 1.93189 1.89321 1.89321 1.89139 1.92127 1.93184 1.93189 1.89321 1.89321 1.89139 2.14847 2.07141 2.06331 2.14847 2.07141 2.06331 3.14086 -1.03295 1.03149 3.14158 0.00014 3.14085 -1.03296 1.03148 3.14158 0.00014 -3.14157 -1.04873 1.04875 1.05900 -3.13134 -1.03386 -1.05889 1.03396 3.13144 -3.14157 -1.04872 1.04876 1.05900 -3.13134 -1.03386 -1.05889 1.03396 3.13144 3.14137 -0.00037 -0.00037 3.14108 0.00019 -3.14155 -3.14124 0.00020 0.00019 -3.14155 -3.14124 0.00020 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000062 0.000019 0.004129 0.001250 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.600822e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 2 2 3 3 3 4 4 4 5 5 6 7 7 7 8 8 8 9 9 10 10 3 5 4 6 7 11 12 8 13 14 6 9 10 15 16 17 18 19 20 21 22 23 24 1.4735 1.4052 1.4735 1.4052 1.5267 1.1098 1.1098 1.5267 1.1098 1.1098 1.4904 1.3646 1.3646 1.1053 1.1034 1.1034 1.1053 1.1034 1.1034 1.0923 1.0905 1.0923 1.0905 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 3 4 1 1 1 7 7 11 2 2 2 8 8 13 1 1 6 2 2 5 3 3 3 15 15 16 4 4 4 18 18 19 5 5 21 6 6 23 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 5 6 7 11 12 11 12 12 8 13 14 13 14 14 6 9 9 5 10 10 15 16 17 16 17 17 18 19 20 19 20 20 21 22 22 23 24 24 117.1472 117.1472 106.9563 109.1729 109.1923 111.5678 111.5671 108.3378 106.9563 109.1729 109.1922 111.5678 111.5671 108.3378 111.1018 125.3905 123.5077 111.1018 125.3906 123.5077 110.0781 110.6836 110.686 108.4753 108.4726 108.3753 110.0781 110.6836 110.686 108.4754 108.4725 108.3753 123.0894 118.6697 118.2409 123.0894 118.6697 118.2409 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 5 5 5 3 3 6 6 6 4 4 1 1 1 11 11 11 12 12 12 2 2 2 13 13 13 14 14 14 1 1 9 9 1 1 6 6 2 2 5 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 3 3 3 5 5 4 4 4 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 9 9 9 9 10 10 10 7 11 12 6 9 8 13 14 5 10 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 2 10 2 10 21 22 21 22 23 24 23 179.8462 -59.2971 58.9795 180.0743 0.0715 179.8457 -59.2976 58.979 180.0744 0.0716 -180.0093 -60.0989 60.0822 60.6688 -179.4208 -59.2396 -60.6643 59.2461 179.4272 -180.0093 -60.0989 60.0823 60.6689 -179.4207 -59.2395 -60.6643 59.2461 179.4273 180.0555 0.0582 0.0582 180.0609 0.0285 -179.9804 -179.9746 0.0165 0.0285 -179.9804 -179.9746 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 128.08440000000002 AuxInfo=1/0/N:7,8,9,10,3,4,5,6,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:3.3,4.3,7.3,8.3/rA:24OOCCC3C3CCC3C3HHHHHHHHHHHHHH/rB:;s1;s2;s1;s2s5;s3;s4;s5;s6;s3;s3;s4;s4;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.633273 0.000000 1.412389 4.505755 0.000000 4.505776 1.412442 5.113376 0.000000 1.385207 2.396366 2.299823 3.386617 0.000000 2.396480 1.385158 3.386752 2.299853 1.456871 0.000000 2.383191 5.842955 1.513799 6.442552 3.628500 4.595261 0.000000 5.842963 2.383203 6.442552 1.513800 4.595136 3.628486 7.838774 0.000000 2.369805 2.803028 2.852997 3.798754 1.342087 2.476507 4.262132 4.682657 0.000000 2.803088 2.369886 3.798773 2.853064 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0.03985 0.15859 -0.50298 0.21799 -0.63527 0.28537 -0.09821 -0.33261 0.83400 0.17786 0.49147 0.19388 0.00687 -0.10410 0.79024 1.19832 -0.83677 -1.18136 0.89867 -1.45119 1.22258 -1.46304 -0.70918 -0.72820 -0.33586 0.37694 -0.32975 0.22204 1.14124 0.05308 -0.42432 0.38475 -0.49240 -0.09941 -0.70932 0.19242 -0.63941 0.38481 -0.43564 0.23107 -0.52461 -0.71227 0.53380 -0.13087 1.72987 0.73134 -2.68670 1.59962 -0.27027 -0.85745 -0.62856 -0.38740 -0.06046 -0.00565 0.02550 -0.09889 -0.00618 0.02393 -0.12029 0.03574 -0.06499 -0.05141 0.00005 0.00002 -0.00045 -0.00009 0.00003 -0.00001 -0.00001 -0.00030 0.00000 0.00001 0.00327 0.00028 0.03145 -0.01846 0.03854 -0.06862 0.06086 0.01753 -0.04580 0.05592 -0.07426 -0.09731 -0.06446 0.01076 0.09046 0.06343 0.07895 -0.13539 -0.06510 -0.07270 0.10515 0.04268 0.02057 -0.05256 0.02408 -0.05311 -0.01365 -0.02030 -0.00041 0.00204 -0.00312 -0.04834 -0.04856 -0.00323 0.03574 0.03872 0.02328 -0.01299 0.03161 0.04025 -0.01678 -0.07540 -0.01927 -0.01001 -0.03996 -0.00176 0.01083 -0.01460 -0.06033 0.04726 0.08129 0.02361 0.02258 -0.03027 0.05506 0.06396 0.01174 -0.00387 -0.01613 -0.07245 0.10241 0.02341 -0.05192 0.06166 0.05635 0.02931 0.01811 -0.04953 -0.00198 -0.01440 -0.06773 -0.02893 0.00631 0.08102 -0.13246 -0.00021 0.04427 -0.03439 0.08108 0.07721 0.02450 -0.06876 -0.07902 -0.23418 -0.18197 -0.09380 0.14140 0.20927 0.01604 0.05582 0.18459 0.08542 0.03243 -0.01258 0.03045 0.03857 -0.10996 0.07808 0.06446 0.03081 0.10516 -0.88400 -0.60086 0.99593 0.07091 0.25059 -0.06607 -0.00709 0.02714 -0.00587 0.00023 0.00170 0.00107 -0.00034 0.00119 0.00610 -0.00364 -0.00241 -0.00084 -0.00026 0.00127 0.00259 -0.00072 -0.00037 0.00022 0.00099 0.00015 0.00014 0.01210 -0.01201 0.00030 -0.00422 0.00164 -0.00264 0.03979 0.00873 -0.03164 0.01725 -0.01169 -0.06192 -0.01372 -0.01890 0.02595 0.01760 0.02352 -0.08308 -0.05122 -0.05077 0.08443 0.05651 0.01914 -0.02951 0.03621 -0.03320 -0.06437 -0.00134 0.00823 -0.00391 -0.06983 -0.12337 -0.42364 -0.09927 0.23929 0.27524 0.31535 -0.16406 -0.03838 0.11453 -0.14582 -0.82579 -0.11862 -0.15628 -0.24915 0.04433 0.25050 -0.31432 -0.55601 0.56653 0.83474 0.08941 -0.02424 -0.11413 0.35364 0.86749 0.00802 0.10366 -0.24941 -1.26607 1.17279 0.23186 -0.18866 0.45376 -0.28759 0.15517 -0.08609 -0.65226 0.13485 0.19081 -1.35328 -1.15730 0.45302 1.03718 -1.22162 1.33145 -1.04721 1.31084 0.46622 0.88156 0.58880 -0.16646 0.32745 0.50604 -0.21483 0.23280 -0.88650 -0.63709 -0.75923 -0.45727 -0.52355 0.26291 -0.04798 -0.16101 0.14797 -0.07293 0.28344 0.37510 0.08524 -0.10653 -0.50249 1.83284 2.25067 -2.92955 -0.07483 -0.13395 0.58852 0.60473 -0.06895 0.04367 -0.02390 0.06541 -0.00677 -0.02933 -0.00162 -0.10267 0.05338 0.07944 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|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 1.13223 0.85947 0.93838 0.90008 1.04056 1.28898 1.14342 0.20380 0.43032 0.32505 1.13223 0.85947 0.93838 0.90007 1.04061 1.28895 1.14339 0.20382 0.43031 0.32503 1.17433 0.81420 0.74778 0.57744 0.87556 0.94790 0.79919 0.07333 0.14960 0.09610 1.17433 0.81420 0.74778 0.57747 0.87555 0.94790 0.79913 0.07334 0.14961 0.09608 1.17442 0.81390 0.78083 0.26080 0.79022 0.94559 0.82190 -0.12856 0.00261 0.18915 1.17442 0.81390 0.78082 0.26082 0.79023 0.94560 0.82190 -0.12846 0.00267 0.18914 1.17419 0.81433 0.72761 0.67009 0.88179 0.92188 0.93153 0.14001 0.20790 0.21880 1.17419 0.81433 0.72761 0.67009 0.88180 0.92183 0.93157 0.14000 0.20789 0.21879 1.17431 0.81423 0.74711 0.60695 0.95806 0.93090 0.76981 0.26201 0.12378 0.29071 1.17431 0.81423 0.74711 0.60691 0.95808 0.93090 0.76982 0.26199 0.12378 0.29073 0.52270 0.27865 0.52121 0.27707 0.52270 0.27864 0.52119 0.27709 0.51271 0.27772 0.51305 0.26213 0.51231 0.25788 0.51271 0.27771 0.51301 0.26222 0.51234 0.25779 0.51485 0.26809 0.51001 0.23703 0.51488 0.26804 0.51001 0.23703 0.0006 0.0000 -2.6991 2.6991 -55.3128 -58.3003 -64.4829 -3.1715 0.0003 0.0006 4.0525 1.0651 -5.1176 -3.1715 0.0003 0.0006 0.0080 -0.0043 6.5031 -0.0012 -0.0010 -11.3664 0.0013 0.0001 6.0775 -0.9405 -2114.8057 -392.9430 -216.1713 -29.2067 0.0070 -9.7663 0.0015 0.0034 -0.0040 -424.0190 -392.9678 -117.0327 0.0034 0.0026 -3.2231 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 128.08440000000002 AuxInfo=1/0/N:7,8,9,10,3,4,5,6,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:3.3,4.3,7.3,8.3/rA:24OOCCC3C3CCC3C3HHHHHHHHHHHHHH/rB:;s1;s2;s1;s2s5;s3;s4;s5;s6;s3;s3;s4;s4;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.624247 0.000000 1.473468 4.842814 0.000000 4.842815 1.473469 6.173552 0.000000 1.405151 2.388269 2.456615 3.759271 0.000000 2.388268 1.405151 3.759270 2.456616 1.490431 0.000000 2.411209 6.033445 1.526671 7.237019 3.728335 4.781109 0.000000 6.033446 2.411210 7.237019 1.526671 4.781110 3.728336 8.443787 0.000000 2.461175 2.755070 2.874619 4.227665 1.364556 2.515728 4.370908 4.860470 0.000000 2.755069 2.461175 4.227664 2.874619 2.515728 1.364556 4.860468 4.370909 3.763032 0.000000 2.115891 5.026531 1.109841 6.403586 2.733085 4.101055 2.192756 7.350657 2.817955 4.724323 0.000000 2.116118 5.024335 1.109814 6.401028 2.731094 4.099250 2.192725 7.347038 2.814721 4.723071 1.799577 0.000000 5.026535 2.115892 6.403588 1.109841 4.101058 2.733089 7.350659 2.192756 4.724324 2.817961 6.566580 6.806598 0.000000 5.024331 2.116118 6.401023 1.109814 4.099247 2.731090 7.347034 2.192725 4.723071 2.814715 6.806591 6.562208 1.799577 0.000000 3.383254 6.958366 2.170459 8.224545 4.593326 5.771457 1.105265 9.366152 5.005974 5.942902 2.539338 2.539283 8.369297 8.365628 0.000000 2.665671 6.167658 2.176741 7.272589 4.001056 4.866023 1.103402 8.543619 4.790833 4.764649 3.108771 2.538481 7.438002 7.214320 1.792219 0.000000 2.665571 6.169535 2.176775 7.274934 4.002490 4.867635 1.103408 8.546817 4.792786 4.765991 2.538505 3.108766 7.220353 7.436193 1.792193 1.789585 0.000000 6.958367 3.383255 8.224545 2.170459 5.771458 4.593327 9.366152 1.105265 5.942904 5.005975 8.369295 8.365632 2.539339 2.539284 10.324498 9.415075 9.418418 0.000000 6.167654 2.665670 7.272586 2.176741 4.866021 4.001054 8.543617 1.103402 4.764649 4.790830 7.437997 7.214321 3.108771 2.538481 9.415072 8.597560 8.785153 1.792220 0.000000 6.169540 2.665572 7.274939 2.176775 4.867640 4.002494 8.546821 1.103408 4.765995 4.792791 7.220355 7.436202 2.538504 3.108766 9.418422 8.785160 8.604344 1.792192 1.789585 0.000000 2.784242 3.846189 2.598952 5.317840 2.163957 3.522155 4.115918 5.889450 1.092328 4.675962 2.349844 2.346903 5.799504 5.798358 4.528708 4.661078 4.662591 6.983272 5.729500 5.730766 0.000000 3.423152 2.376268 3.964206 3.760117 2.116370 2.725565 5.453623 4.087031 1.090502 4.085100 3.855772 3.852082 4.371816 4.370986 6.094861 5.837017 5.839509 5.191085 3.911163 3.912193 1.873410 0.000000 3.846189 2.784243 5.317839 2.598953 3.522155 2.163957 5.889448 4.115918 4.675962 1.092328 5.799503 5.798359 2.349851 2.346896 6.983270 5.729500 5.730762 4.528708 4.661075 4.662595 5.652892 4.823377 0.000000 2.376267 3.423153 3.760116 3.964206 2.725565 2.116370 4.087029 5.453623 4.085100 1.090502 4.371816 4.370984 3.855779 3.852075 5.191083 3.911161 3.912191 6.094861 5.837013 5.839514 4.823376 4.646941 1.873410 0.000000 3.6435650 0.5418091 0.4774559 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= 125 125 126 126 126 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 19558 LenC2= 3668 LenP2D= 12558. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 2.03D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 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= 126 126 126 126 126 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -462.764413636065 -462.839301824942 -0.074888188877 -462.986304598803 -0.147002773860 -462.996828478620 -0.010523879818 -463.004576957891 -0.007748479271 -463.005119499372 -0.000542541481 -463.005130399747 -0.000010900376 -463.005131948542 -0.000001548795 -463.005223178889 -0.000091230347 -463.005223276125 -0.000000097236 -463.005223241751 0.000000034375 -463.005223290016 -0.000000048265 -463.005223293515 -0.000000003499 -463.005223293515 0.000000000000 -463.005223293534 -0.000000000020 -463.005223294 15 4.615283181391e+02 -2.164359137090e+03 6.978506978989e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=35227718. IVT= 69542 IEndB= 69542 NGot= 2818572288 MDV= 2784417851 LenX= 2784417851 LenY= 2784401026 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.33493009e-04 -1.05420675e-05 -1.06191734e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000228023 -0.018163498 0.020851809 -0.000184210 0.018149337 0.020856707 -0.033306303 0.002339906 -0.025867841 0.033271393 -0.002339450 -0.025842161 0.011560187 0.002441485 0.008743737 -0.011611213 -0.002445801 0.008688490 -0.003374359 -0.006655870 0.004868218 0.003299630 0.006774594 0.004817024 0.009504451 0.022094178 0.001318598 -0.009522763 -0.022054660 0.001326097 0.002903261 0.008913669 -0.000880971 0.006485449 0.000284537 -0.007158079 -0.002906739 -0.008911845 -0.000891281 -0.006453533 -0.000295755 -0.007142368 -0.003376809 0.001953322 -0.005568146 0.000165130 -0.006542919 -0.001262015 -0.003529303 0.002788640 0.004490571 0.003390555 -0.001956015 -0.005575109 -0.000148585 0.006470765 -0.001268649 0.003561048 -0.002818494 0.004539189 -0.006211135 0.002960224 -0.000099812 0.005640154 -0.001465731 0.000576258 0.006258231 -0.002996124 -0.000100334 -0.005642562 0.001475504 0.000580068 0.033306303 0.010296966 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -463.035594563597 -463.035624545462 -0.000029981864 -463.035624637949 -0.000000092487 -463.035624763005 -0.000000125056 -463.035624824425 -0.000000061420 -463.035624829357 -0.000000004932 -463.035624829648 -0.000000000292 -463.035624829664 -0.000000000016 -463.035624830 8 4.607199948542e+02 -2.132953999196e+03 6.827461335238e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=35227718. IVT= 69542 IEndB= 69542 NGot= 2818572288 MDV= 2784417851 LenX= 2784417851 LenY= 2784401026 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= 8256 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 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 -18.782748 -18.782746 -9.958217 -9.958093 -9.951077 -9.951074 -9.890598 -9.890598 -9.877257 -9.877238 -0.963857 -0.954973 -0.729478 -0.694228 -0.663958 -0.656218 -0.580113 -0.570353 -0.519201 -0.491760 -0.450322 -0.427289 -0.425765 -0.422370 -0.408783 -0.367086 -0.354923 -0.348224 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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 H 1S 2S 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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|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 1.13234 0.85937 0.94465 0.90600 0.95769 1.16328 1.30876 0.15410 0.38309 0.47438 1.13234 0.85937 0.94465 0.90600 0.95769 1.16328 1.30876 0.15410 0.38309 0.47438 1.17443 0.81422 0.74789 0.60609 0.73973 0.87357 0.96553 0.02732 0.11350 0.17744 1.17443 0.81422 0.74789 0.60609 0.73973 0.87357 0.96553 0.02732 0.11350 0.17744 1.17449 0.81398 0.78023 0.29212 0.77752 0.92840 0.81607 -0.11625 -0.00903 0.21014 1.17449 0.81398 0.78023 0.29212 0.77752 0.92840 0.81607 -0.11625 -0.00903 0.21014 1.17422 0.81434 0.72571 0.68840 0.88491 0.89770 0.93577 0.15472 0.17215 0.23695 1.17422 0.81434 0.72571 0.68840 0.88491 0.89770 0.93577 0.15472 0.17215 0.23695 1.17429 0.81435 0.74124 0.59718 0.95271 0.90591 0.79873 0.23974 0.12376 0.33393 1.17429 0.81435 0.74124 0.59718 0.95271 0.90591 0.79873 0.23974 0.12376 0.33393 0.51378 0.27673 0.51378 0.27679 0.51378 0.27673 0.51378 0.27679 0.50779 0.28570 0.50863 0.26057 0.50863 0.26055 0.50779 0.28570 0.50863 0.26057 0.50863 0.26055 0.51284 0.26549 0.50570 0.24525 0.51284 0.26549 0.50570 0.24525 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 O O C C C C C C C C H H H H H H H H H H H H H H -0.283655 -0.283656 -0.239723 -0.239723 0.332332 0.332331 -0.684872 -0.684872 -0.681863 -0.681863 0.209483 0.209427 0.209483 0.209427 0.206516 0.230809 0.230824 0.206517 0.230809 0.230825 0.221674 0.249047 0.221674 0.249047 0.00000 1.11472401e-06 -4.22822755e-07 -2.13801181e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 0.0000 -0.0054 0.0054 -45.1936 -60.3801 -64.6143 -5.1852 -0.0004 0.0003 11.5357 -3.6507 -7.8850 -5.1852 -0.0004 0.0003 0.0029 -0.0060 53.8676 0.0009 -0.0013 12.5444 0.0016 -0.0023 16.7773 1.4290 -2383.1571 -448.0136 -123.4256 -30.9017 0.0020 5.5262 -0.0073 0.0057 -0.0109 -496.2617 -451.7943 -104.8431 -0.0024 0.0008 7.9319 0 -463.0356248 9.652E-9 3.64E-5 8.5765158,-2.7142419,-5.8622739,-3.8550775,-0.0002922,0.0002081 C01 [X(C8H14O2)] 0.0000011 -0.0000004 -0.002138 @ 0.000077278 0.000010392 -0.000033416 -0.000077166 -0.000010773 -0.000033397 -0.000054946 0.000066664 0.000038921 0.000054428 -0.000066454 0.000038890 -0.000114709 -0.000068948 0.000005456 0.000114920 0.000069182 0.000005481 0.000022152 0.000018998 0.000010702 -0.000021983 -0.000018996 0.000010672 0.000035720 -0.000078757 0.000001827 -0.000035786 0.000078797 0.000001836 -0.000004659 0.000006717 -0.000011179 0.000009689 -0.000006468 -0.000013189 0.000004683 -0.000006754 -0.000011190 -0.000009625 0.000006437 -0.000013161 -0.000014251 0.000023646 -0.000000619 -0.000004938 -0.000003100 -0.000007404 -0.000001231 -0.000002907 0.000004703 0.000014198 -0.000023647 -0.000000708 0.000004948 0.000003066 -0.000007339 0.000001170 0.000002984 0.000004752 -0.000003703 0.000050370 -0.000003367 -0.000004060 0.000033422 0.000007570 0.000003803 -0.000050439 -0.000003386 0.000004070 -0.000033431 0.000007544 128.08440000000002 AuxInfo=1/0/N:7,8,9,10,3,4,5,6,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:3.3,4.3,7.3,8.3/rA:24OOCCC3C3CCC3C3HHHHHHHHHHHHHH/rB:;s1;s2;s1;s2s5;s3;s4;s5;s6;s3;s3;s4;s4;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2102 CBGUSER 000143272 EM64L-G09RevD.01 17-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C8H14O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 128.08440000000002 0 1 AuxInfo=1/0/N:7,8,9,10,3,4,5,6,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:3.3,4.3,7.3,8.3/rA:24OOCCC3C3CCC3C3HHHHHHHHHHHHHH/rB:;s1;s2;s1;s2s5;s3;s4;s5;s6;s3;s3;s4;s4;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16068.inp" -scrdir="/scratch/" chk=000143272-Freq.chk nprocshared=8 mem=21GB #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 000143272 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000105 0.000035 0.006194 0.002487 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.056681e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 526.4522513557 128 296 128 39 39 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 24 24 24 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 0 128.08440000000002 AuxInfo=1/0/N:7,8,9,10,3,4,5,6,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:3.3,4.3,7.3,8.3/rA:24OOCCC3C3CCC3C3HHHHHHHHHHHHHH/rB:;s1;s2;s1;s2s5;s3;s4;s5;s6;s3;s3;s4;s4;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.624247 0.000000 1.473468 4.842814 0.000000 4.842814 1.473468 6.173552 0.000000 1.405151 2.388268 2.456615 3.759270 0.000000 2.388268 1.405151 3.759270 2.456615 1.490431 0.000000 2.411209 6.033445 1.526672 7.237018 3.728335 4.781109 0.000000 6.033445 2.411209 7.237018 1.526671 4.781109 3.728335 8.443787 0.000000 2.461175 2.755070 2.874618 4.227665 1.364556 2.515728 4.370907 4.860470 0.000000 2.755068 2.461176 4.227663 2.874619 2.515727 1.364556 4.860468 4.370908 3.763032 0.000000 2.115892 5.026531 1.109841 6.403585 2.733086 4.101055 2.192756 7.350657 2.817954 4.724322 0.000000 2.116119 5.024336 1.109814 6.401028 2.731095 4.099251 2.192725 7.347038 2.814721 4.723071 1.799577 0.000000 5.026535 2.115892 6.403588 1.109842 4.101057 2.733089 7.350659 2.192756 4.724324 2.817961 6.566580 6.806598 0.000000 5.024331 2.116118 6.401024 1.109815 4.099247 2.731090 7.347034 2.192725 4.723071 2.814715 6.806591 6.562209 1.799578 0.000000 3.383254 6.958367 2.170460 8.224545 4.593326 5.771458 1.105265 9.366151 5.005974 5.942902 2.539339 2.539283 8.369297 8.365629 0.000000 2.665671 6.167658 2.176742 7.272589 4.001057 4.866023 1.103402 8.543619 4.790833 4.764649 3.108771 2.538481 7.438002 7.214321 1.792218 0.000000 2.665571 6.169536 2.176776 7.274934 4.002491 4.867636 1.103408 8.546817 4.792786 4.765990 2.538505 3.108767 7.220352 7.436194 1.792193 1.789585 0.000000 6.958367 3.383255 8.224545 2.170459 5.771458 4.593326 9.366151 1.105265 5.942904 5.005975 8.369295 8.365633 2.539339 2.539284 10.324498 9.415075 9.418419 0.000000 6.167655 2.665671 7.272586 2.176742 4.866021 4.001054 8.543617 1.103403 4.764650 4.790830 7.437997 7.214322 3.108772 2.538481 9.415073 8.597561 8.785154 1.792220 0.000000 6.169540 2.665572 7.274938 2.176775 4.867639 4.002494 8.546821 1.103407 4.765995 4.792791 7.220355 7.436202 2.538504 3.108767 9.418422 8.785160 8.604344 1.792191 1.789586 0.000000 2.784242 3.846189 2.598951 5.317840 2.163957 3.522156 4.115917 5.889450 1.092328 4.675961 2.349844 2.346903 5.799504 5.798359 4.528708 4.661078 4.662592 6.983272 5.729501 5.730766 0.000000 3.423152 2.376268 3.964205 3.760118 2.116370 2.725566 5.453622 4.087031 1.090502 4.085100 3.855771 3.852082 4.371817 4.370987 6.094861 5.837018 5.839509 5.191086 3.911164 3.912194 1.873410 0.000000 3.846188 2.784244 5.317839 2.598953 3.522155 2.163957 5.889448 4.115919 4.675962 1.092329 5.799503 5.798359 2.349852 2.346897 6.983270 5.729500 5.730762 4.528709 4.661076 4.662596 5.652892 4.823378 0.000000 2.376267 3.423153 3.760115 3.964206 2.725564 2.116370 4.087028 5.453623 4.085099 1.090502 4.371816 4.370985 3.855779 3.852076 5.191083 3.911161 3.912191 6.094862 5.837014 5.839514 4.823376 4.646941 1.873410 0.000000 C8H14O2 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 0 128.08440000000002 AuxInfo=1/0/N:7,8,9,10,3,4,5,6,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:3.3,4.3,7.3,8.3/rA:24OOCCC3C3CCC3C3HHHHHHHHHHHHHH/rB:;s1;s2;s1;s2s5;s3;s4;s5;s6;s3;s3;s4;s4;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 3.6435652 0.5418091 0.4774560 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= 19558 LenC2= 3668 LenP2D= 12558. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 2.03D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 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= 125 126 126 126 126 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -462.800351691581 -462.863809330129 -0.063457638548 -463.007072238470 -0.143262908341 -463.020061596720 -0.012989358251 -463.034393256407 -0.014331659687 -463.035552079849 -0.001158823442 -463.035581818866 -0.000029739017 -463.035584212804 -0.000002393938 -463.035616751107 -0.000032538302 -463.035616905046 -0.000000153939 -463.035616894946 0.000000010100 -463.035616932146 -0.000000037200 -463.035616937823 -0.000000005678 -463.035616937830 -0.000000000007 -463.035616937840 -0.000000000010 -463.035616937824 0.000000000016 -463.035616938 16 4.607200214757e+02 -2.132954050403e+03 6.827461606338e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=35227934. IVT= 69758 IEndB= 69758 NGot= 2818572288 MDV= 2784417635 LenX= 2784417635 LenY= 2784400810 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= 8256 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 2818571916 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=35165250. 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 4.63D-15 1.33D-09 XBig12= 2.92D+02 1.50D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 4.63D-15 1.33D-09 XBig12= 4.29D+01 1.70D+00. 72 vectors produced by pass 2 Test12= 4.63D-15 1.33D-09 XBig12= 3.16D-01 9.76D-02. 72 vectors produced by pass 3 Test12= 4.63D-15 1.33D-09 XBig12= 2.94D-05 8.13D-04. 33 vectors produced by pass 4 Test12= 4.63D-15 1.33D-09 XBig12= 5.71D-09 1.26D-05. 2 vectors produced by pass 5 Test12= 4.63D-15 1.33D-09 XBig12= 3.17D-13 7.55D-08. 1 vectors produced by pass 6 Test12= 4.63D-15 1.33D-09 XBig12= 6.77D-17 1.77D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 324 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 97.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 119.710 -1.312 113.283 0.000 -0.003 60.546 152.814 -7.279 251.536 0.000 -0.010 92.594 (Enter /mnt/data/applications/G09/g09/l716.exe) PT476.400S 2017-07-17T12:47:25.000+02:00 -18.78275 -18.78275 -9.95822 -9.95809 -9.95108 -9.95107 -9.89060 -9.89060 -9.87726 -9.87724 -0.96386 -0.95497 -0.72948 -0.69423 -0.66396 -0.65622 -0.58011 -0.57035 -0.51920 -0.49176 -0.45032 -0.42729 -0.42577 -0.42237 -0.40878 -0.36708 -0.35492 -0.34822 -0.34775 -0.33909 -0.33694 -0.32912 -0.31648 -0.30425 -0.28430 -0.27164 -0.26577 -0.19547 -0.18396 -0.04203 0.05165 0.06371 0.07659 0.09240 0.09562 0.10117 0.10596 0.13384 0.13907 0.14994 0.16289 0.16593 0.16640 0.17593 0.17709 0.18832 0.18850 0.18880 0.18913 0.20760 0.21697 0.22541 0.26299 0.26385 0.27109 0.27363 0.28831 0.29413 0.30192 0.31680 0.31846 0.33364 0.33700 0.34563 0.34632 0.34893 0.40992 0.41303 0.42116 0.44475 0.45526 0.48728 0.49604 0.51572 0.51881 0.57084 0.58903 0.64396 0.70234 0.80377 0.81227 0.83227 0.83615 0.86710 0.88301 0.90925 0.93046 0.94174 0.95863 0.98964 1.02549 1.03877 1.06327 1.06442 1.07926 1.08066 1.08321 1.08337 1.09890 1.19663 1.21669 1.22298 1.27400 1.28884 1.33573 1.35053 1.74530 1.78919 22.31488 22.49285 22.50781 22.58081 22.62573 22.62914 22.67412 22.70435 41.54618 41.56522 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 O O C C C C C C C C H H H H H H H H H H H H H H -0.283661 -0.283661 -0.239707 -0.239706 0.332338 0.332338 -0.684861 -0.684861 -0.681864 -0.681864 0.209477 0.209422 0.209477 0.209421 0.206513 0.230806 0.230822 0.206513 0.230806 0.230822 0.221670 0.249044 0.221670 0.249044 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O O C C C C C C C C -0.283661 -0.283661 0.179193 0.179193 0.332338 0.332338 -0.016720 -0.016720 -0.211150 -0.211149 0.00000 -1.01253510e-09 -1.38072059e-06 2.13805997e-03 1.19710194e+02 -1.31236971e+00 1.13283283e+02 -1.67638628e-04 -3.22437948e-03 6.05455457e+01 -15.7799 -13.9693 -0.0010 -0.0007 -0.0007 3.1614 38.7991 79.9243 96.4285 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 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 38.7983 79.9243 96.3621 106.9242 119.7085 127.4095 188.3272 242.5884 246.8345 315.9502 315.9858 378.1037 383.3570 406.9037 506.3226 593.5167 675.3546 684.5079 723.2409 797.8009 811.8840 826.0437 826.1907 861.6207 861.8468 874.5229 958.6165 964.2220 1043.5947 1056.9803 1113.7159 1117.1315 1139.0131 1139.0718 1183.7929 1256.2414 1256.6169 1312.3423 1348.6219 1380.1592 1395.0934 1400.0566 1408.6326 1414.9368 1462.1254 1462.1528 1478.1462 1479.0548 1490.4990 1491.3548 1589.5360 1646.7125 2954.3887 2954.6994 2996.3232 2996.4422 3010.5299 3010.8058 3093.1964 3093.2174 3104.7824 3104.8623 3141.2208 3141.6299 3250.8374 3251.6154 3.2699 2.8540 4.0779 3.3678 2.1232 1.8118 3.2203 1.1679 1.2199 4.1080 3.0382 3.0095 2.8479 2.7170 3.5740 2.6493 1.2408 2.2632 1.4100 3.4560 3.0897 1.0912 1.0900 1.3492 1.4136 2.0236 2.2453 2.2405 2.4464 3.5208 2.2901 2.2006 1.4482 1.4498 3.2531 1.1391 1.1379 2.2783 1.3418 1.5205 1.2223 1.2697 1.2710 1.3952 1.0401 1.0401 1.0506 1.0487 1.0794 1.0842 4.7176 6.4526 1.0555 1.0556 1.0362 1.0362 1.1072 1.1072 1.0988 1.0988 1.1013 1.1013 1.0606 1.0619 1.1144 1.1144 0.0029 0.0107 0.0223 0.0227 0.0179 0.0173 0.0673 0.0405 0.0438 0.2416 0.1787 0.2535 0.2466 0.2650 0.5398 0.5499 0.3334 0.6248 0.4346 1.2960 1.1999 0.4387 0.4384 0.5902 0.6186 0.9118 1.2157 1.2273 1.5698 2.3175 1.6736 1.6181 1.1070 1.1083 2.6859 1.0591 1.0587 2.3118 1.4378 1.7065 1.4017 1.4664 1.4860 1.6457 1.3101 1.3102 1.3524 1.3517 1.4128 1.4208 7.0228 10.3091 5.4280 5.4297 5.4812 5.4817 5.9122 5.9134 6.1941 6.1942 6.2550 6.2553 6.1658 6.1751 6.9387 6.9423 0.1896 12.5153 0.0018 1.9736 0.3215 0.0000 0.0000 1.5717 0.0000 0.0000 0.1594 10.4266 0.0000 0.3857 0.0000 4.7701 1.5454 0.0001 0.0001 0.0000 11.8399 0.0016 26.4808 178.1709 0.0005 0.0014 0.0001 33.8198 103.3441 0.0002 24.5191 0.0001 8.9625 0.0010 415.2239 0.1089 0.0005 0.0000 44.9858 0.0000 56.3588 0.0003 24.7726 0.0000 0.0014 23.3713 20.3088 0.0001 18.0002 0.0000 206.1746 0.0000 63.0084 0.0053 44.9764 0.0023 0.0073 73.9560 58.1839 0.0900 0.0203 73.4478 0.0001 13.2033 10.5581 0.0000 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.04 0.00 0.00 0.04 0.00 0.00 -0.11 0.00 0.00 -0.11 0.00 0.00 0.24 0.00 0.00 0.24 0.00 0.00 -0.19 0.00 0.00 -0.19 0.08 -0.08 -0.01 -0.08 0.08 -0.01 -0.08 0.08 -0.01 0.08 -0.08 -0.01 0.00 0.00 0.27 -0.08 0.08 0.29 0.08 -0.08 0.29 0.00 0.00 0.27 0.08 -0.08 0.29 -0.08 0.08 0.29 0.00 0.00 -0.19 0.00 0.00 -0.25 0.00 0.00 -0.19 0.00 0.00 -0.25 0.00 0.00 0.20 0.00 0.00 0.20 0.00 0.00 -0.09 0.00 0.00 -0.09 0.00 0.00 0.06 0.00 0.00 0.06 0.00 0.00 -0.06 0.00 0.00 -0.06 0.00 0.00 -0.11 0.00 0.00 -0.11 -0.12 -0.16 -0.21 0.12 0.16 -0.21 0.12 0.16 -0.21 -0.12 -0.16 -0.21 0.00 0.00 -0.30 0.13 0.18 0.08 -0.13 -0.18 0.08 0.00 0.00 -0.30 -0.13 -0.18 0.08 0.13 0.18 0.08 0.00 0.00 -0.12 0.00 0.00 -0.23 0.00 0.00 -0.12 0.00 0.00 -0.23 0.00 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