Gaussian 09 GINC-KIMIK2031 CBGUSER 000185406 EM64L-G09RevD.01 10-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 132.07639999999998 0 1 AuxInfo=1/0/N:9,10,8,6,7,5,4,3,1,2/CRV:7.2,10.1/rA:24OO1NN2CCCCCCHHHHHHHHHHHHHH/rB:;;s2s3;s1;s5;s3s6;s5;s8;s3;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s1;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21971.inp" -scrdir="/scratch/" chk=000185406.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000185406 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 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 0 0 2 2 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 3 3 3 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 5 21 4 4 7 10 6 8 11 7 12 13 14 15 9 16 17 18 19 20 22 23 24 1.4383 0.9748 1.2061 1.3272 1.4904 1.4855 1.5388 1.5367 1.1158 1.5361 1.1068 1.1098 1.1153 1.1147 1.5247 1.1083 1.1071 1.0966 1.0955 1.099 1.102 1.1053 1.1053 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 5 4 4 7 2 1 1 1 6 6 8 5 5 5 7 7 12 3 3 3 6 6 14 5 5 5 9 9 16 8 8 8 18 18 19 3 3 3 22 22 23 1 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 21 7 10 10 3 6 8 11 8 11 11 7 12 13 12 13 13 6 14 15 14 15 15 9 16 17 16 17 17 18 19 20 19 20 20 22 23 24 23 24 24 111.3835 117.8241 124.8828 117.2489 118.6244 109.7789 110.8568 101.592 111.5175 111.1033 111.5799 112.5365 110.6638 109.2566 108.6209 109.9014 105.6305 112.3692 108.594 108.9753 109.7769 109.5462 107.4496 111.2908 109.7204 110.3114 109.8844 109.887 105.5915 111.7419 111.468 111.1517 107.4738 107.0013 107.7779 110.4874 110.2935 111.143 107.6634 108.5892 108.5668 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 21 21 21 7 10 4 4 4 10 10 10 4 4 4 7 7 7 1 1 1 8 8 8 11 11 11 1 1 1 6 6 6 11 11 11 5 5 5 12 12 12 13 13 13 5 5 5 16 16 16 17 17 17 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 5 5 5 4 4 7 7 7 7 7 7 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 6 8 11 2 2 6 14 15 6 14 15 22 23 24 22 23 24 7 12 13 7 12 13 7 12 13 9 16 17 9 16 17 9 16 17 3 14 15 3 14 15 3 14 15 18 19 20 18 19 20 18 19 20 73.5724 -50.0778 -168.7591 -177.9762 -0.4667 80.0523 -158.3136 -41.5546 -97.6497 23.9844 140.7434 95.2343 -23.6807 -144.1443 -87.2433 153.8417 33.3781 47.3953 -74.3385 169.7631 170.658 48.9242 -66.9742 -64.1769 174.0892 58.1909 -63.0214 175.144 59.2231 174.3316 52.497 -63.424 49.4322 -72.4024 171.6766 65.0463 -55.9107 -173.6731 -172.0668 66.9761 -50.7862 -56.9571 -177.9142 64.3235 -67.7744 171.9475 51.686 53.9649 -66.3132 173.4253 169.7361 49.458 -70.8034 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 127 144 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= 3727 LenP2D= 13048. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 2.88D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 127 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00076 0.00272 0.00304 0.00336 0.00519 0.00650 0.00852 0.00992 0.03328 0.03447 0.03477 0.04151 0.04318 0.04661 0.04824 0.05016 0.05364 0.05541 0.05618 0.07354 0.07469 0.07641 0.08349 0.08592 0.09619 0.12358 0.12549 0.12924 0.15573 0.15853 0.15897 0.16008 0.16030 0.16390 0.16947 0.17669 0.19482 0.21796 0.22035 0.23559 0.24637 0.26296 0.27855 0.28837 0.29885 0.30833 0.32011 0.32154 0.32329 0.32623 0.32779 0.32897 0.33012 0.33091 0.33204 0.33410 0.33501 0.33858 0.34120 0.34546 0.34817 0.37642 0.43778 0.51836 0.59023 0.79417 RFO step: Lambda=-4.29996205D-07. 1 2 3 0.00106818 0.00000118 0.00000000 0.00000107 0.00000026 0.00000026 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 A39 A40 A41 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 2.80786 1.87496 2.44150 2.60756 2.79062 2.79276 2.91836 2.91648 2.08753 2.92489 2.09920 2.09249 2.08652 2.08578 2.91456 2.09435 2.10104 2.08975 2.08798 2.08687 2.08961 2.08763 2.07860 1.89082 2.01476 2.11875 2.14894 1.98784 1.93516 1.94208 1.79611 1.96161 1.91574 1.90581 1.99880 1.90916 1.89968 1.88276 1.90139 1.86770 1.98942 1.88465 1.86495 1.91469 1.90884 1.89897 1.97559 1.89408 1.89734 1.91803 1.92270 1.85172 1.93541 1.94125 1.93322 1.88193 1.87814 1.89169 1.92095 1.92111 1.89406 1.86836 1.93154 1.92801 1.25189 -0.94504 -2.98396 3.12806 0.02676 1.65984 -2.49113 -0.45087 -1.52282 0.60940 2.64966 1.10463 -0.95065 -3.06248 -1.99352 2.23439 0.12255 0.86395 -1.25157 2.99651 3.04993 0.93441 -1.10069 -1.10870 3.05898 1.02387 -1.08048 3.06859 1.06196 3.02051 0.88640 -1.12024 0.89030 -1.24381 3.03274 1.05265 -1.06296 3.13872 -3.10057 1.06700 -1.01450 -1.07898 3.08859 1.00709 -1.12460 3.06445 0.95946 0.99609 -1.09804 3.08016 3.03027 0.93614 -1.16885 -0.00004 -0.00012 0.00007 -0.00014 0.00005 -0.00008 -0.00001 -0.00004 0.00001 0.00005 -0.00003 0.00000 0.00001 0.00002 -0.00002 0.00000 -0.00003 -0.00004 -0.00004 -0.00002 0.00000 0.00004 -0.00001 0.00006 -0.00005 -0.00001 0.00007 -0.00036 -0.00004 0.00000 0.00001 0.00004 0.00000 -0.00001 -0.00006 0.00001 0.00004 0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00005 0.00002 0.00003 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00002 -0.00001 -0.00002 -0.00001 0.00004 0.00003 0.00003 -0.00003 -0.00003 -0.00003 0.00004 0.00002 0.00003 0.00007 0.00005 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00013 -0.00007 0.00004 0.00001 0.00004 -0.00011 -0.00004 -0.00004 -0.00001 0.00011 -0.00004 0.00001 -0.00001 0.00005 0.00001 0.00001 -0.00005 -0.00004 -0.00003 -0.00003 0.00002 0.00004 0.00000 0.00014 -0.00008 0.00008 0.00002 0.00018 -0.00013 -0.00005 -0.00010 0.00020 0.00003 0.00003 -0.00003 -0.00006 0.00014 -0.00003 0.00000 -0.00002 0.00000 0.00000 0.00004 -0.00001 0.00001 -0.00004 -0.00005 0.00011 0.00007 -0.00006 -0.00003 -0.00004 0.00003 0.00005 0.00003 -0.00003 -0.00006 -0.00002 0.00012 -0.00003 0.00007 -0.00009 -0.00008 0.00001 0.00004 -0.00008 -0.00004 0.00124 0.00070 0.00033 0.00032 0.00029 0.00088 0.00087 0.00084 0.00040 0.00046 0.00042 -0.00018 -0.00013 -0.00016 -0.00004 0.00006 0.00004 -0.00006 0.00004 0.00002 0.00013 0.00023 0.00022 0.00006 0.00009 0.00004 0.00012 0.00015 0.00010 -0.00007 -0.00004 -0.00009 -0.00022 -0.00022 -0.00016 -0.00034 -0.00033 -0.00028 -0.00039 -0.00038 -0.00033 0.00053 0.00052 0.00049 0.00060 0.00059 0.00056 0.00049 0.00049 0.00046 -0.00034 -0.00024 0.00013 -0.00012 0.00013 -0.00033 0.00000 -0.00016 0.00002 0.00013 -0.00006 -0.00002 0.00006 0.00003 -0.00007 -0.00001 -0.00007 -0.00009 -0.00009 -0.00002 -0.00007 0.00014 0.00000 0.00026 -0.00036 0.00020 0.00020 -0.00097 -0.00022 0.00001 0.00008 0.00006 0.00016 -0.00007 -0.00015 -0.00007 0.00026 -0.00009 0.00000 0.00007 0.00018 0.00029 -0.00032 -0.00007 -0.00016 0.00008 -0.00026 0.00010 0.00021 -0.00006 0.00006 -0.00004 0.00008 0.00002 0.00009 -0.00004 -0.00006 -0.00010 -0.00016 0.00018 0.00028 0.00000 -0.00012 -0.00019 0.00330 0.00339 0.00342 0.00092 -0.00011 -0.00167 -0.00143 -0.00135 -0.00062 -0.00038 -0.00030 -0.00051 -0.00052 -0.00058 -0.00161 -0.00163 -0.00168 0.00038 0.00066 0.00046 0.00026 0.00054 0.00035 0.00032 0.00060 0.00041 -0.00083 -0.00066 -0.00078 -0.00059 -0.00041 -0.00053 -0.00078 -0.00060 -0.00072 0.00068 0.00024 0.00028 0.00042 -0.00002 0.00002 0.00045 0.00001 0.00005 -0.00013 -0.00015 -0.00010 -0.00022 -0.00024 -0.00019 -0.00027 -0.00028 -0.00024 -0.00021 -0.00030 0.00018 -0.00011 0.00016 -0.00044 -0.00004 -0.00021 0.00001 0.00024 -0.00010 -0.00001 0.00005 0.00007 -0.00006 0.00001 -0.00012 -0.00013 -0.00012 -0.00006 -0.00005 0.00018 0.00000 0.00040 -0.00044 0.00028 0.00022 -0.00080 -0.00035 -0.00004 -0.00002 0.00026 0.00019 -0.00004 -0.00018 -0.00013 0.00041 -0.00012 -0.00001 0.00004 0.00018 0.00029 -0.00028 -0.00008 -0.00015 0.00004 -0.00031 0.00021 0.00028 -0.00012 0.00003 -0.00008 0.00011 0.00007 0.00012 -0.00007 -0.00012 -0.00012 -0.00004 0.00015 0.00035 -0.00009 -0.00020 -0.00018 0.00334 0.00330 0.00338 0.00216 0.00059 -0.00134 -0.00112 -0.00107 0.00027 0.00049 0.00054 -0.00011 -0.00007 -0.00015 -0.00179 -0.00175 -0.00184 0.00033 0.00072 0.00050 0.00020 0.00058 0.00037 0.00045 0.00083 0.00062 -0.00077 -0.00057 -0.00074 -0.00047 -0.00026 -0.00044 -0.00085 -0.00064 -0.00081 0.00046 0.00002 0.00012 0.00008 -0.00035 -0.00026 0.00006 -0.00037 -0.00028 0.00040 0.00037 0.00039 0.00038 0.00035 0.00037 0.00022 0.00020 0.00022 2.80765 1.87465 2.44167 2.60745 2.79079 2.79232 2.91833 2.91628 2.08754 2.92513 2.09910 2.09248 2.08657 2.08585 2.91449 2.09435 2.10092 2.08962 2.08786 2.08681 2.08956 2.08781 2.07860 1.89122 2.01431 2.11902 2.14916 1.98704 1.93481 1.94204 1.79609 1.96187 1.91592 1.90577 1.99862 1.90903 1.90008 1.88264 1.90138 1.86775 1.98960 1.88494 1.86467 1.91461 1.90869 1.89901 1.97528 1.89429 1.89762 1.91791 1.92272 1.85164 1.93552 1.94132 1.93334 1.88186 1.87801 1.89157 1.92091 1.92126 1.89441 1.86827 1.93135 1.92783 1.25523 -0.94174 -2.98058 3.13023 0.02735 1.65850 -2.49224 -0.45194 -1.52255 0.60990 2.65020 1.10452 -0.95072 -3.06264 -1.99531 2.23263 0.12072 0.86428 -1.25085 2.99702 3.05013 0.93500 -1.10032 -1.10824 3.05981 1.02449 -1.08125 3.06803 1.06122 3.02004 0.88613 -1.12067 0.88946 -1.24445 3.03193 1.05311 -1.06294 3.13884 -3.10049 1.06665 -1.01476 -1.07892 3.08822 1.00681 -1.12421 3.06482 0.95986 0.99647 -1.09768 3.08053 3.03049 0.93634 -1.16863 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000359 0.000045 0.005277 0.001068 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.033839e-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 3 3 3 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 5 21 4 4 7 10 6 8 11 7 12 13 14 15 9 16 17 18 19 20 22 23 24 1.4859 0.9922 1.292 1.3799 1.4767 1.4779 1.5443 1.5433 1.1047 1.5478 1.1108 1.1073 1.1041 1.1037 1.5423 1.1083 1.1118 1.1058 1.1049 1.1043 1.1058 1.1047 1.0999 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 5 4 4 7 2 1 1 1 6 6 8 5 5 5 7 7 12 3 3 3 6 6 14 5 5 5 9 9 16 8 8 8 18 18 19 3 3 3 22 22 23 1 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 21 7 10 10 3 6 8 11 8 11 11 7 12 13 12 13 13 6 14 15 14 15 15 9 16 17 16 17 17 18 19 20 19 20 20 22 23 24 23 24 24 108.3358 115.437 121.3952 123.125 113.8947 110.8767 111.273 102.9096 112.3921 109.7638 109.195 114.5229 109.3865 108.8435 107.8744 108.9416 107.0115 113.9854 107.9826 106.8536 109.7038 109.3686 108.8028 113.193 108.5227 108.7096 109.895 110.1625 106.0959 110.891 111.2257 110.7654 107.8267 107.6092 108.3859 110.0622 110.0715 108.5218 107.0492 110.6693 110.467 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 21 21 21 7 10 4 4 4 10 10 10 4 4 4 7 7 7 1 1 1 8 8 8 11 11 11 1 1 1 6 6 6 11 11 11 5 5 5 12 12 12 13 13 13 5 5 5 16 16 16 17 17 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 5 5 5 4 4 7 7 7 7 7 7 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 6 8 11 2 2 6 14 15 6 14 15 22 23 24 22 23 24 7 12 13 7 12 13 7 12 13 9 16 17 9 16 17 9 16 17 3 14 15 3 14 15 3 14 15 18 19 20 18 19 20 18 19 71.7278 -54.147 -170.9686 179.2247 1.533 95.1019 -142.731 -25.833 -87.2509 34.9163 151.8142 63.2908 -54.4683 -175.4674 -114.2201 128.0208 7.0218 49.5004 -71.7096 171.6875 174.748 53.538 -63.0649 -63.5236 175.2664 58.6635 -61.9071 175.8175 60.8457 173.0623 50.7869 -64.1849 51.0106 -71.2649 173.7634 60.3124 -60.9033 179.8355 -177.6496 61.1347 -58.1265 -61.8212 176.9631 57.7019 -64.4351 175.5801 54.9733 57.0719 -62.9129 176.4803 173.6216 53.6368 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 132.07639999999998 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-0.35272 0.59151 -0.11634 0.64234 0.21697 -0.22744 -0.80606 0.22930 0.30505 0.03667 -0.45840 0.14283 -0.02152 -1.00415 -0.21738 -0.00653 0.06800 -0.06353 0.94925 0.55645 -0.18984 0.01075 0.09970 0.28215 0.43506 0.64423 -0.23261 -1.19803 0.38617 2.56022 -0.68097 -0.40424 -0.61524 -0.24715 -0.04082 0.27515 -0.04691 -0.16898 0.11399 0.06859 -0.02138 -0.03737 0.01566 0.01443 0.02847 0.00395 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 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 1.13227 0.85956 0.93920 0.90204 1.23945 1.01823 1.21235 0.44289 0.26067 0.44475 1.13255 0.85905 0.97868 0.89752 1.02934 1.12813 1.21008 0.30954 0.36575 0.34908 1.15939 0.83087 0.85177 0.63716 1.04965 1.01942 0.96160 0.23889 0.17757 0.12041 1.16014 0.82992 0.94074 0.79075 0.82949 0.83909 1.13435 0.11626 0.13849 0.18876 1.17445 0.81413 0.74482 0.52193 0.91053 0.73738 0.89887 0.06836 0.02253 0.13481 1.17429 0.81417 0.72694 0.61405 0.87275 0.91271 0.88565 0.07119 0.22099 0.12750 1.17433 0.81421 0.73215 0.64212 0.84905 0.89935 0.87691 0.07775 0.14830 0.12874 1.17428 0.81422 0.72496 0.61384 0.86737 0.91432 0.88884 0.09113 0.20828 0.11388 1.17421 0.81435 0.72469 0.67648 0.91042 0.93082 0.88282 0.20543 0.22669 0.14971 1.17421 0.81444 0.73010 0.71115 0.97295 0.94031 0.78863 0.22152 0.22003 0.11292 0.51505 0.26372 0.51252 0.28890 0.50845 0.25527 0.50568 0.27778 0.50804 0.25530 0.51167 0.27387 0.51395 0.29193 0.51394 0.26629 0.51498 0.26508 0.51079 0.25897 0.49454 0.17387 0.50988 0.24613 0.50381 0.23793 0.50444 0.20743 4.6166 2.7968 0.9659 5.4834 -72.2903 -61.2825 -61.0405 -7.6166 4.3744 2.9689 -7.4192 3.5886 3.8306 -7.6166 4.3744 2.9689 67.6471 -7.2880 -9.0813 15.2556 29.3173 -1.9764 -0.8591 -4.4691 0.2455 3.2968 -2034.3119 -331.0821 -370.8426 -70.2465 55.5102 13.2669 1.3310 51.5319 6.2908 -383.7813 -382.0184 -120.1288 1.0351 21.3036 -3.0885 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.07639999999998 AuxInfo=1/0/N:9,10,8,6,7,5,4,3,1,2/CRV:7.2,10.1/rA:24OO1NN2CCCCCCHHHHHHHHHHHHHH/rB:;;s2s3;s1;s5;s3s6;s5;s8;s3;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s1;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.566023 0.000000 3.505670 2.239973 0.000000 4.796196 1.291985 1.379861 0.000000 1.485858 4.974052 3.113782 4.145714 0.000000 2.495631 4.442669 2.536661 3.338909 1.544332 0.000000 2.957882 3.572511 1.476733 2.415617 2.600927 1.547786 0.000000 2.500728 6.255666 4.568962 5.440614 1.543335 2.565686 3.964837 0.000000 3.051795 7.062416 5.524587 6.453507 2.575946 3.945878 5.176093 1.542317 0.000000 3.357291 2.674467 1.477863 2.492535 3.374344 3.442720 2.598085 4.855992 5.438826 0.000000 2.039972 4.362212 2.833975 3.778823 1.104671 2.181511 2.883307 2.173305 2.748998 2.817524 0.000000 2.842259 5.414048 3.461774 4.227540 2.181247 1.110847 2.164502 2.758977 4.241018 4.393801 3.094935 0.000000 3.437564 4.233979 2.805415 3.169738 2.171565 1.107298 2.175868 2.824755 4.209331 3.874783 2.494742 1.783205 0.000000 2.635740 4.275244 2.099201 3.247773 2.862364 2.183383 1.104141 4.255664 5.347639 2.719351 3.270422 2.499874 3.089963 0.000000 3.980580 3.716702 2.084257 2.451203 3.537163 2.178769 1.103747 4.741118 6.075401 3.425649 3.868818 2.474561 2.486664 1.795268 0.000000 3.442475 6.172199 4.750043 5.366034 2.167238 2.723005 4.215172 1.108281 2.184121 5.240240 2.567056 2.956615 2.529245 4.747862 4.830810 0.000000 2.748543 6.993827 5.131756 6.048518 2.172295 2.833683 4.238758 1.111822 2.190207 5.526469 3.082781 2.573015 3.242309 4.380741 4.900546 1.774172 0.000000 3.502565 6.675488 5.430815 6.247342 2.879098 4.257700 5.373189 2.194999 1.105847 5.218056 2.609212 4.787715 4.360236 5.658765 6.299805 2.517254 3.111550 0.000000 4.026109 8.046115 6.540004 7.410074 3.534129 4.758546 6.102154 2.198525 1.104913 6.529032 3.793228 4.891805 4.924791 6.292392 6.929802 2.559178 2.506729 1.786575 0.000000 2.697158 7.343812 5.666059 6.755710 2.803068 4.278514 5.311165 2.192258 1.104324 5.373303 3.014535 4.535102 4.778297 5.260254 6.288579 3.105012 2.584789 1.783625 1.791673 0.000000 0.992184 6.346129 4.189701 5.457902 2.029718 2.762524 3.336200 2.632205 3.279518 4.211866 2.868898 2.705509 3.767819 2.879028 4.217305 3.627045 2.456753 3.983349 4.075553 2.865977 0.000000 4.247702 2.729767 2.127907 2.828822 4.434637 4.385977 3.280266 5.936646 6.496384 1.105772 3.918233 5.265400 4.826108 3.241092 3.913942 6.336824 6.559271 6.266524 7.593720 6.354138 5.040392 0.000000 3.787105 2.593599 2.127233 2.770975 3.570668 3.874977 3.359146 4.885652 5.268665 1.104728 2.715440 4.928846 4.090129 3.670459 4.183378 5.161251 5.726212 4.830527 6.341932 5.298618 4.735625 1.777491 0.000000 2.478763 3.746458 2.103981 3.377419 2.905468 3.281961 2.645040 4.374351 4.855108 1.099948 2.529308 4.104364 3.967302 2.419757 3.643372 4.969971 4.949886 4.777266 5.952009 4.612185 3.325600 1.814182 1.811105 0.000000 2.4061446 0.5849782 0.5782465 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= 127 127 127 127 127 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 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= 3719 LenP2D= 12988. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 2.87D-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= 126 126 127 127 127 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -496.005086921529 -496.081172771572 -0.076085850044 -496.094784914649 -0.013612143076 -495.818835760242 0.275949154407 -496.249941876221 -0.431106115979 -496.265764553415 -0.015822677193 -496.268956518055 -0.003191964640 -496.269071965864 -0.000115447809 -496.269079921044 -0.000007955180 -496.269194712796 -0.000114791752 -496.269194919809 -0.000000207012 -496.269194930688 -0.000000010879 -496.269194971125 -0.000000040437 -496.269194978984 -0.000000007859 -496.269194980092 -0.000000001109 -496.269194980151 -0.000000000059 -496.269194980146 0.000000000006 -496.269194980 17 4.944565961019e+02 -2.300752454485e+03 7.394210402952e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=35227462. IVT= 69286 IEndB= 69286 NGot= 939524096 MDV= 905369915 LenX= 905369915 LenY= 905353090 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. 1.81630681e+00 1.10034752e+00 3.79998415e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 8 8 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.004107652 0.018060556 -0.021906571 -0.067532811 -0.049206575 -0.077037170 0.034124613 0.042614362 -0.021003686 0.045679796 0.018530686 0.097002843 -0.002217157 -0.012038537 0.009183026 -0.003049947 -0.007730221 0.002055437 -0.011032189 0.001390239 0.009983960 -0.002613278 -0.008063790 -0.001057842 0.005985837 -0.000225297 -0.004641903 -0.001825502 -0.002828553 -0.009580472 0.004271606 -0.003026508 0.008612690 0.002924745 0.002710033 -0.000391876 -0.001793515 0.001781833 -0.000982232 -0.003280125 -0.008388127 0.000052275 0.000761133 -0.002548734 -0.005944445 -0.001140853 0.000304015 -0.000075408 -0.001492684 0.003679480 0.001798453 -0.003189713 -0.004324870 -0.002525270 0.006141594 -0.002140454 0.000902992 0.000048134 0.003686208 -0.001398200 0.008849039 0.006736839 0.008627519 -0.001994915 0.002290910 -0.000151149 -0.001712996 -0.001191088 0.003563554 -0.001803162 -0.000072406 0.004913475 0.097002843 0.020541227 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -496.285032511764 -496.285266775728 -0.000234263964 -496.285248403273 0.000018372455 -496.285269906442 -0.000021503169 -496.285272899352 -0.000002992910 -496.285275114694 -0.000002215342 -496.285366542776 -0.000091428082 -496.285366739864 -0.000000197088 -496.285366714645 0.000000025219 -496.285366742509 -0.000000027864 -496.285366745999 -0.000000003490 -496.285366746691 -0.000000000692 -496.285366746731 -0.000000000040 -496.285366746735 -0.000000000004 -496.285366747 14 4.939605386508e+02 -2.282813265089e+03 7.308029637854e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=35227462. IVT= 69286 IEndB= 69286 NGot= 939524096 MDV= 905369915 LenX= 905369915 LenY= 905353090 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. (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 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 -18.772399 -18.760017 -14.094168 -14.060376 -9.961674 -9.946307 -9.927374 -9.913491 -9.910044 -9.890332 -1.023756 -0.937849 -0.868431 -0.733930 -0.699218 -0.677321 -0.636340 -0.575555 -0.549384 -0.510250 -0.457118 -0.441533 -0.436751 -0.428881 -0.413257 -0.411190 -0.383254 -0.369812 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15.956586 15.957657 15.957471 2.420168 2.510367 2.202856 1.556386 1.473605 1.754319 1.622496 1.575504 1.362244 1.688892 1.214625 1.854284 1.383595 1.271363 1.333876 1.403042 1.112714 1.251106 1.263127 1.539771 1.348691 1.231367 1.293645 1.469684 1.112099 1.999766 1.853713 2.238712 2.050797 2.507790 2.481405 1.448415 1.386976 1.801609 1.138707 1.207873 1.345218 1.501213 1.445974 1.325871 1.587404 1.301572 1.088166 1.160297 1.146000 1.263469 1.399169 1.292185 1.378784 1.686586 1.565234 1.719955 1.776644 1.642856 1.695007 1.371775 1.530537 1.737053 1.354719 1.980878 1.450451 1.878196 1.811432 2.045755 2.343245 2.422902 2.744709 1.828746 2.318828 2.022765 2.072968 1.968598 1.994129 2.214229 1.865367 2.309635 2.463290 2.140366 2.331044 2.450708 2.438345 2.514352 2.829128 2.954831 3.028471 2.910694 2.942925 2.637953 3.035820 3.123878 2.858926 2.706721 2.671980 2.597653 2.693585 2.735163 2.810050 2.656941 2.777768 2.701550 2.691692 2.929725 3.026765 2.808988 3.464183 3.166897 4.893725 4.881387 57.417023 57.393956 57.408945 57.400159 57.375504 57.379918 80.096564 80.055661 105.849829 105.848179 4.939605386508D+02 PT1251.800S 2017-10-10T18:24:00.000+02:00 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 N N C C C C C C H H H H H H H H H H H H H H -0.451412 -0.259713 -0.046735 0.032011 -0.027809 -0.420242 -0.342913 -0.411120 -0.695620 -0.686253 0.221233 0.198578 0.236285 0.216539 0.236662 0.214462 0.194119 0.219773 0.219944 0.230243 0.331590 0.243985 0.258265 0.288127 0.00000 -9.94631 -9.92737 -9.91349 -9.91004 -9.89033 -1.02376 -0.93785 -0.86843 -0.73393 -0.69922 -0.67732 -0.63634 -0.57556 -0.54938 -0.51025 -0.45712 -0.44153 -0.43675 -0.42888 -0.41326 -0.41119 -0.38325 -0.36981 -0.36480 -0.34678 -0.34288 -0.33445 -0.32300 -0.31359 -0.30590 -0.30306 -0.28112 -0.23518 -0.21724 -0.17273 -0.07734 0.02788 0.07590 0.08090 0.08456 0.09173 0.10280 0.10749 0.11770 0.11939 0.13689 0.14135 0.15234 0.16061 0.16963 0.17152 0.17769 0.18725 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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 -18.77240 -18.76002 -14.09417 -14.06038 -9.96167 -9.94631 -9.92737 -9.91349 -9.91004 -9.89033 -1.02376 -0.93785 -0.86843 -0.73393 -0.69922 -0.67732 -0.63634 -0.57556 -0.54938 -0.51025 -0.45712 -0.44153 -0.43675 -0.42888 -0.41326 -0.41119 -0.38325 -0.36981 -0.36480 -0.34678 -0.34288 -0.33445 -0.32300 -0.31359 -0.30590 -0.30306 -0.28112 -0.23518 -0.21724 -0.17273 -0.07734 0.02788 0.07590 0.08090 0.08456 0.09173 0.10280 0.10749 0.11770 0.11939 0.13689 0.14135 0.15234 0.16061 0.16963 0.17152 0.17769 0.18725 0.19312 0.20015 0.20757 0.22520 0.22773 0.23384 0.25727 0.26401 0.28248 0.29306 0.29605 0.32297 0.33028 0.34577 0.35366 0.38293 0.38718 0.40489 0.40756 0.44709 0.46325 0.47068 0.48052 0.51199 0.52867 0.54734 0.60540 0.63022 0.64804 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5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 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 1.13237 0.85948 0.94483 0.92043 1.23703 1.00784 1.18714 0.45167 0.28238 0.43822 1.13272 0.85895 0.98643 0.92987 1.04970 1.09058 1.15982 0.34698 0.39435 0.33908 1.15943 0.83086 0.85238 0.65382 1.00852 1.04114 0.95742 0.19666 0.24456 0.10028 1.16047 0.82966 0.95780 0.84838 0.80298 0.80442 1.08543 0.10982 0.17421 0.18830 1.17449 0.81411 0.74357 0.54188 0.90778 0.72770 0.89464 0.05963 0.03449 0.12546 1.17431 0.81418 0.72684 0.61721 0.86743 0.91299 0.88274 0.06250 0.21911 0.12863 1.17431 0.81422 0.73413 0.63226 0.85724 0.91104 0.86826 0.07174 0.16029 0.14062 1.17430 0.81423 0.72432 0.61986 0.86389 0.90956 0.88516 0.09151 0.19275 0.11872 1.17424 0.81437 0.72396 0.68593 0.90363 0.92662 0.87564 0.20167 0.22495 0.15036 1.17423 0.81442 0.73482 0.69911 0.97448 0.95254 0.76927 0.22787 0.22617 0.07944 0.51945 0.25964 0.51063 0.29222 0.50973 0.26282 0.51072 0.26792 0.51051 0.24590 0.51157 0.27916 0.51227 0.29759 0.51025 0.27595 0.51082 0.27206 0.50860 0.26148 0.48877 0.18333 0.50595 0.23896 0.50568 0.24121 0.50580 0.22290 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 N N C C C C C C H H H H H H H H H H H H H H -0.461371 -0.288477 -0.045057 0.038511 -0.023733 -0.405914 -0.364105 -0.394279 -0.681368 -0.652336 0.220903 0.197154 0.227442 0.221369 0.243587 0.209267 0.190141 0.213802 0.217121 0.229923 0.327903 0.255094 0.253118 0.271302 0.00000 1.99355504e+00 8.98738736e-01 4.73919367e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.0671 2.2844 1.2046 5.6873 -76.0224 -60.5683 -60.9073 -7.1110 4.3221 3.1337 -10.1897 5.2643 4.9253 -7.1110 4.3221 3.1337 91.4723 -16.8117 -8.0203 13.7270 25.8628 -1.8593 0.3652 -6.8631 1.2214 4.5691 -2235.4686 -308.9944 -384.8641 -65.1491 64.1662 33.3739 -2.9553 59.0229 -0.6295 -389.5924 -406.8524 -118.3130 -1.7431 24.9350 0.0378 0 -496.2853667 6.294E-9 6.416E-5 -7.5757783,3.9139086,3.6618698,-5.2868514,3.21334,2.3298355 C01 [X(C6H14N2O2)] 1.993555 0.8987387 0.4739194 @ 0.000024913 0.000034868 0.000172659 0.000065117 0.000003601 -0.000155061 -0.000151163 -0.000062048 -0.000216835 0.000084639 0.000095356 0.000257297 0.000033027 -0.000018464 -0.000037148 0.000069894 -0.000025186 0.000022921 -0.000000894 -0.000025554 0.000014789 -0.000020788 0.000071014 0.000018714 -0.000025762 -0.000005110 -0.000001175 -0.000043965 -0.000005653 0.000180030 0.000007700 0.000007163 -0.000029984 -0.000010321 -0.000013541 -0.000022950 -0.000006316 0.000004644 0.000016155 0.000011044 0.000003070 0.000016574 -0.000012681 -0.000017805 0.000022493 0.000024364 -0.000003433 -0.000008612 -0.000002408 -0.000028837 -0.000025087 0.000025571 0.000042265 0.000000506 -0.000029255 0.000023808 -0.000029828 0.000003299 -0.000012818 -0.000005168 -0.000039764 -0.000050162 -0.000107724 0.000008601 -0.000000796 -0.000020524 0.000004912 -0.000012878 -0.000042194 -0.000019764 -0.000003504 -0.000019849 132.07639999999998 AuxInfo=1/0/N:9,10,8,6,7,5,4,3,1,2/CRV:7.2,10.1/rA:24OO1NN2CCCCCCHHHHHHHHHHHHHH/rB:;;s2s3;s1;s5;s3s6;s5;s8;s3;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s1;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000185406 EM64L-G09RevD.01 10-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C6H14N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 132.07639999999998 0 1 AuxInfo=1/0/N:9,10,8,6,7,5,4,3,1,2/CRV:7.2,10.1/rA:24OO1NN2CCCCCCHHHHHHHHHHHHHH/rB:;;s2s3;s1;s5;s3s6;s5;s8;s3;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s1;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32476.inp" -scrdir="/scratch/" chk=000185406-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 000185406 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 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 0 0 2 2 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| 0.000647 0.000134 0.029777 0.010147 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -6.286631e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 561.7644066852 128 296 128 40 40 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 0 132.07639999999998 AuxInfo=1/0/N:9,10,8,6,7,5,4,3,1,2/CRV:7.2,10.1/rA:24OO1NN2CCCCCCHHHHHHHHHHHHHH/rB:;;s2s3;s1;s5;s3s6;s5;s8;s3;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s1;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.566022 0.000000 3.505670 2.239973 0.000000 4.796196 1.291985 1.379860 0.000000 1.485858 4.974051 3.113783 4.145713 0.000000 2.495632 4.442668 2.536661 3.338909 1.544331 0.000000 2.957882 3.572510 1.476732 2.415616 2.600927 1.547786 0.000000 2.500729 6.255666 4.568962 5.440614 1.543335 2.565685 3.964837 0.000000 3.051794 7.062416 5.524587 6.453507 2.575946 3.945877 5.176092 1.542318 0.000000 3.357291 2.674466 1.477863 2.492535 3.374344 3.442720 2.598085 4.855992 5.438826 0.000000 2.039972 4.362212 2.833976 3.778823 1.104671 2.181510 2.883307 2.173305 2.748997 2.817525 0.000000 2.842260 5.414047 3.461773 4.227539 2.181247 1.110847 2.164502 2.758978 4.241019 4.393801 3.094935 0.000000 3.437564 4.233979 2.805416 3.169738 2.171565 1.107298 2.175868 2.824754 4.209331 3.874783 2.494742 1.783204 0.000000 2.635740 4.275244 2.099201 3.247773 2.862364 2.183383 1.104141 4.255664 5.347639 2.719351 3.270423 2.499873 3.089963 0.000000 3.980580 3.716702 2.084256 2.451203 3.537163 2.178769 1.103747 4.741117 6.075401 3.425649 3.868818 2.474561 2.486664 1.795267 0.000000 3.442475 6.172200 4.750043 5.366034 2.167238 2.723005 4.215172 1.108281 2.184121 5.240241 2.567056 2.956616 2.529245 4.747863 4.830810 0.000000 2.748543 6.993827 5.131756 6.048518 2.172295 2.833683 4.238758 1.111822 2.190207 5.526469 3.082781 2.573016 3.242309 4.380741 4.900546 1.774172 0.000000 3.502565 6.675488 5.430816 6.247343 2.879098 4.257700 5.373189 2.195000 1.105847 5.218056 2.609212 4.787716 4.360237 5.658765 6.299805 2.517255 3.111551 0.000000 4.026109 8.046115 6.540005 7.410075 3.534129 4.758546 6.102155 2.198525 1.104914 6.529032 3.793228 4.891806 4.924791 6.292393 6.929802 2.559178 2.506730 1.786575 0.000000 2.697158 7.343812 5.666059 6.755710 2.803068 4.278514 5.311165 2.192259 1.104323 5.373303 3.014535 4.535102 4.778297 5.260254 6.288578 3.105012 2.584788 1.783625 1.791673 0.000000 0.992184 6.346128 4.189700 5.457901 2.029719 2.762524 3.336199 2.632205 3.279518 4.211866 2.868898 2.705509 3.767819 2.879028 4.217305 3.627045 2.456753 3.983349 4.075553 2.865977 0.000000 4.247702 2.729766 2.127907 2.828822 4.434638 4.385977 3.280266 5.936646 6.496384 1.105773 3.918234 5.265400 4.826109 3.241092 3.913941 6.336825 6.559271 6.266524 7.593721 6.354138 5.040391 0.000000 3.787105 2.593598 2.127233 2.770975 3.570668 3.874976 3.359146 4.885652 5.268665 1.104728 2.715441 4.928846 4.090129 3.670459 4.183378 5.161252 5.726212 4.830527 6.341933 5.298618 4.735625 1.777491 0.000000 2.478763 3.746458 2.103982 3.377419 2.905468 3.281961 2.645040 4.374351 4.855107 1.099948 2.529309 4.104365 3.967303 2.419757 3.643372 4.969971 4.949886 4.777265 5.952009 4.612185 3.325599 1.814183 1.811105 0.000000 C6H14N2O2 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 0 132.07639999999998 AuxInfo=1/0/N:9,10,8,6,7,5,4,3,1,2/CRV:7.2,10.1/rA:24OO1NN2CCCCCCHHHHHHHHHHHHHH/rB:;;s2s3;s1;s5;s3s6;s5;s8;s3;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s1;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 2.4061448 0.5849783 0.5782465 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= 3719 LenP2D= 12988. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 2.87D-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 -496.009084310939 -496.067430322058 -0.058346011120 -496.045098850711 0.022331471347 -495.771673232776 0.273425617935 -495.771932991302 -0.000259758525 -496.004373789538 -0.232440798237 -496.115579970530 -0.111206180992 -496.024254635696 0.091325334834 -496.087151502597 -0.062896866901 -496.270660060252 -0.183508557655 -496.278225825015 -0.007565764762 -496.285246356517 -0.007020531502 -496.285335675360 -0.000089318843 -496.285348635466 -0.000012960106 -496.285350499897 -0.000001864430 -496.285350889658 -0.000000389761 -496.285350893348 -0.000000003689 -496.285350893736 -0.000000000389 -496.285350893753 -0.000000000016 -496.285350893753 0.000000000000 -496.285350894 20 4.939605931685e+02 -2.282813351279e+03 7.308030005314e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=35227678. IVT= 69502 IEndB= 69502 NGot= 939524096 MDV= 905369699 LenX= 905369699 LenY= 905352874 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= 939523724 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=35165222. 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= 4.69D-15 1.33D-09 XBig12= 1.48D+02 8.79D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 4.69D-15 1.33D-09 XBig12= 1.66D+02 4.40D+00. 72 vectors produced by pass 2 Test12= 4.69D-15 1.33D-09 XBig12= 5.67D-01 8.11D-02. 72 vectors produced by pass 3 Test12= 4.69D-15 1.33D-09 XBig12= 1.63D-04 2.15D-03. 35 vectors produced by pass 4 Test12= 4.69D-15 1.33D-09 XBig12= 8.31D-09 1.20D-05. 3 vectors produced by pass 5 Test12= 4.69D-15 1.33D-09 XBig12= 4.82D-13 8.45D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 326 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 88.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 104.425 -6.211 81.911 -8.819 0.703 78.563 169.548 -27.177 138.684 -41.112 8.855 146.391 (Enter /mnt/data/applications/G09/g09/l716.exe) PT740.800S 2017-10-10T18:27:18.000+02:00 -18.77238 -18.76002 -14.09418 -14.06038 -9.96168 -9.94630 -9.92738 -9.91349 -9.91004 -9.89034 -1.02376 -0.93784 -0.86843 -0.73393 -0.69921 -0.67732 -0.63634 -0.57555 -0.54939 -0.51025 -0.45711 -0.44153 -0.43675 -0.42888 -0.41325 -0.41119 -0.38326 -0.36981 -0.36480 -0.34678 -0.34288 -0.33446 -0.32300 -0.31359 -0.30590 -0.30306 -0.28112 -0.23517 -0.21724 -0.17273 -0.07734 0.02789 0.07589 0.08089 0.08456 0.09172 0.10280 0.10749 0.11770 0.11939 0.13689 0.14136 0.15235 0.16061 0.16963 0.17153 0.17769 0.18725 0.19312 0.20014 0.20757 0.22520 0.22773 0.23384 0.25728 0.26401 0.28249 0.29305 0.29606 0.32297 0.33030 0.34579 0.35369 0.38294 0.38719 0.40490 0.40755 0.44711 0.46324 0.47068 0.48054 0.51201 0.52865 0.54735 0.60538 0.63018 0.64805 0.67657 0.71267 0.73489 0.74115 0.75917 0.80262 0.83911 0.86609 0.88533 0.91714 0.95217 0.96266 0.97282 1.00101 1.01520 1.05931 1.07159 1.08688 1.10077 1.11601 1.13036 1.14708 1.17078 1.19087 1.23667 1.24385 1.31495 1.38070 1.44392 1.63697 1.66874 22.44392 22.53470 22.56427 22.59877 22.64827 22.65123 31.30486 31.44794 41.48809 41.50178 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 N N C C C C C C H H H H H H H H H H H H H H -0.461412 -0.288476 -0.045181 0.038517 -0.023615 -0.406021 -0.363733 -0.394378 -0.681354 -0.652302 0.220919 0.197188 0.227473 0.221222 0.243524 0.209284 0.190146 0.213792 0.217119 0.229904 0.327884 0.255093 0.253122 0.271285 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O O N N C C C C C C -0.133529 -0.288476 -0.045181 0.038517 0.197304 0.018639 0.101013 0.005053 -0.020539 0.127198 0.00000 -1.95843195e+00 7.84170730e-01 7.45889308e-01 1.04425193e+02 -6.21083590e+00 8.19108205e+01 -8.81927034e+00 7.03043397e-01 7.85626273e+01 -10.8636 -0.0010 -0.0003 0.0006 2.3509 19.3475 34.5597 70.8205 82.3530 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 34.3861 70.7725 82.3245 113.0762 145.5606 164.3551 196.3691 209.1597 246.8487 293.9901 315.2479 322.0996 378.2068 397.4773 442.6622 460.2865 526.5643 642.4670 748.2638 779.5964 803.6203 888.8214 924.8324 933.5609 985.4073 1014.3778 1052.2955 1059.9005 1090.2825 1104.7338 1118.7830 1141.7523 1184.6980 1228.4722 1271.2089 1274.5484 1296.0643 1315.4193 1334.9548 1346.2992 1355.5977 1369.3576 1370.7810 1391.4906 1425.0612 1443.0900 1450.9010 1461.9548 1464.4583 1473.1313 1480.6541 1487.1038 2953.4514 2967.2167 2984.2409 2988.0975 3015.5947 3020.0928 3032.5021 3052.1946 3066.6973 3078.5150 3088.4585 3089.2609 3131.8233 3538.5794 5.3964 3.2416 2.8391 2.6614 2.2932 2.0723 1.3306 1.4753 3.4406 3.2932 1.0808 3.6515 2.5245 3.8828 2.3266 2.4109 3.0309 3.5946 2.2032 1.3720 4.0774 2.1637 1.7657 3.1356 2.2694 1.8334 1.4019 2.4988 1.8067 1.3503 2.5474 1.8014 1.5928 1.3396 1.4976 3.1979 1.6702 1.4116 2.0520 1.6881 1.3644 1.4323 1.1901 1.2112 1.1458 1.0915 1.1085 1.0781 1.0491 1.0417 1.0665 1.0564 1.0636 1.0626 1.0363 1.0340 1.0936 1.0645 1.0870 1.0937 1.0990 1.0996 1.1037 1.1009 1.1026 1.0658 0.0038 0.0096 0.0113 0.0200 0.0286 0.0330 0.0302 0.0380 0.1235 0.1677 0.0633 0.2232 0.2128 0.3614 0.2686 0.3009 0.4951 0.8742 0.7268 0.4913 1.5515 1.0071 0.8898 1.6101 1.2984 1.1115 0.9146 1.6539 1.2654 0.9709 1.8786 1.3836 1.3171 1.1911 1.4259 3.0607 1.6530 1.4391 2.1545 1.8027 1.4772 1.5824 1.3175 1.3818 1.3709 1.3392 1.3749 1.3576 1.3256 1.3319 1.3776 1.3765 5.4664 5.5122 5.4375 5.4394 5.8596 5.7208 5.8894 6.0031 6.0898 6.1398 6.2029 6.1901 6.3717 7.8628 4.8944 3.8909 2.2051 0.2270 2.0676 2.2229 1.4574 2.9450 1.5327 11.2737 130.6218 11.3874 3.0217 2.5506 17.7512 15.6968 4.1978 0.3785 1.0172 2.1859 15.7545 91.7655 9.8160 16.7137 41.7176 61.1532 40.2819 7.2937 10.4646 0.1575 15.8347 26.4553 13.6920 7.9981 55.0250 3.5668 71.9807 5.5672 34.0842 2.8445 9.3597 3.7681 20.3607 13.9235 25.5422 5.9715 18.9678 8.9238 15.1652 12.2126 24.1757 12.3616 23.3932 38.5481 29.5798 15.9242 14.5786 19.4588 6.0961 50.8792 23.7428 55.1384 2.9000 39.5645 0.6066 3.1965 8 8 7 7 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 0.26 0.10 0.18 0.02 -0.02 -0.08 0.20 0.07 0.12 -0.07 -0.04 -0.03 -0.03 -0.09 -0.11 -0.03 -0.05 -0.11 -0.11 0.02 0.06 -0.19 0.08 0.16 -0.06 -0.07 -0.19 -0.14 -0.08 -0.04 -0.01 -0.06 -0.16 -0.04 -0.16 -0.11 -0.04 -0.03 -0.11 -0.05 -0.05 -0.13 -0.16 -0.03 0.04 -0.02 0.07 0.06 -0.28 0.03 0.15 -0.21 0.14 0.21 -0.15 0.13 0.18 0.06 0.03 0.01 -0.06 -0.17 -0.22 -0.11 -0.02 -0.25 -0.05 -0.07 -0.18 -0.18 0.21 0.10 0.01 0.05 -0.08 0.03 -0.03 0.00 0.02 0.04 0.02 -0.02 0.01 0.09 0.03 -0.04 0.04 0.01 -0.06 0.07 0.07 -0.08 -0.10 0.04 -0.05 0.00 0.02 -0.09 -0.12 0.00 -0.05 0.26 0.05 -0.01 -0.01 0.06 -0.09 0.04 -0.02 -0.13 0.06 0.00 -0.04 0.14 0.20 -0.26 -0.12 0.03 0.01 -0.31 0.10 -0.15 0.22 0.10 -0.11 -0.17 -0.11 0.14 0.04 -0.18 0.29 -0.06 0.08 -0.22 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