Gaussian 09 GINC-KIMIK2021 CBGUSER 000228726 EM64L-G09RevD.01 6-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 120.0624 0 1 AuxInfo=1/0/N:6,5,7,8,4,9,2,3,1/CRV:6.3,8.1/rA:19OOO1CCCCCC3HHHHHHHHHH/rB:;;s1;s4;s5;s1s6;s4;s2s3s8;s4;s5;s5;s6;s6;s7;s7;s8;s8;s2;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7220.inp" -scrdir="/scratch/" chk=000228726.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 000228726 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 4 7 9 19 9 5 8 10 6 11 12 7 13 14 15 16 9 17 18 1.443 1.454 1.3776 0.9945 1.2095 1.5367 1.5434 1.1099 1.5369 1.1047 1.107 1.5348 1.1038 1.1035 1.101 1.1018 1.4905 1.1131 1.1155 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 9 1 1 1 5 5 8 4 4 4 6 6 11 5 5 5 7 7 13 1 1 1 6 6 15 4 4 4 9 9 17 2 2 3 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 7 19 5 8 10 8 10 10 6 11 12 11 12 12 7 13 14 13 14 14 6 15 16 15 16 16 9 17 18 17 18 18 3 8 8 110.0531 112.8788 106.8674 106.7191 103.9403 113.7942 113.8233 110.8597 105.3708 110.5295 112.1237 111.0293 112.311 105.587 105.5152 111.1511 111.1537 111.3489 111.5915 106.183 107.861 106.5279 104.0236 113.3883 113.9635 110.3333 112.8053 109.6091 108.8961 109.484 111.2942 104.4105 119.4305 109.9384 130.6251 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 4 4 4 19 19 1 1 1 8 8 8 10 10 10 1 1 1 5 5 5 10 10 10 4 4 4 11 11 11 12 12 12 5 5 5 13 13 13 14 14 14 4 4 17 17 18 18 1 1 1 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 4 4 4 7 7 7 9 9 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 5 8 10 6 15 16 3 8 6 11 12 6 11 12 6 11 12 9 17 18 9 17 18 9 17 18 7 13 14 7 13 14 7 13 14 1 15 16 1 15 16 1 15 16 2 3 2 3 2 3 -21.0726 101.0189 -141.7461 13.5513 -108.4987 134.9046 0.2084 -178.9955 19.9558 -100.0664 142.4196 -97.5753 142.4025 24.8885 134.1018 14.0795 -103.4345 175.7862 -61.9442 51.7083 -66.597 55.6725 169.325 63.2264 -174.5041 -60.8516 -11.6545 109.1767 -132.7802 108.0373 -131.1315 -13.0884 -133.9978 -13.1666 104.8766 -0.4638 117.2471 -115.414 -121.1658 -3.4548 123.8841 120.3765 -121.9126 5.4263 -135.6002 45.3134 102.06 -77.0264 -12.8523 168.0613 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 114 114 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 19 19 19 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= 2775 NPrTT= 14080 LenC2= 2670 LenP2D= 9784. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 110 RedAO= T EigKep= 3.40D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Using GEDIIS/GDIIS optimizer. local minimum Step number 29 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00059 0.00112 0.00385 0.00480 0.02132 0.02764 0.02899 0.03911 0.04322 0.04698 0.05089 0.05212 0.05429 0.05590 0.05779 0.06455 0.06782 0.06980 0.07557 0.08022 0.09319 0.09877 0.11148 0.11972 0.12888 0.15440 0.16763 0.19140 0.20833 0.22813 0.24772 0.25904 0.27677 0.28639 0.29693 0.30552 0.32080 0.32266 0.32673 0.32893 0.33102 0.33206 0.33344 0.33455 0.33727 0.33961 0.36640 0.37056 0.48598 0.49194 0.92736 RFO step: Lambda=-1.97350548D-08. 1 2 3 0.00170867 0.00000275 0.00000000 0.00000211 0.00000006 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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 2.80840 2.81079 2.65516 1.88262 2.36741 2.92919 2.94853 2.08909 2.93204 2.08855 2.08440 2.91197 2.08806 2.08428 2.08455 2.09577 2.85413 2.08297 2.08181 1.90037 1.90516 1.85344 1.87004 1.87654 1.99094 1.96498 1.90154 1.80116 1.91821 1.96001 1.92013 1.97004 1.89307 1.78151 1.93091 1.96561 1.93293 1.96330 1.88891 1.84454 1.87230 1.90154 1.99194 1.94195 1.90758 1.94409 1.90612 1.88058 1.89882 1.92395 1.91003 2.12337 1.94543 2.21339 -0.08820 2.04603 -2.19539 -0.32194 -2.45370 1.76636 0.00240 3.09909 0.45689 -1.59057 2.58362 -1.59862 2.63710 0.52811 2.50599 0.45852 -1.65047 3.02354 -1.16191 0.91131 -1.21368 0.88406 2.95728 0.99829 3.09602 -1.11394 -0.63578 1.42164 -2.74511 1.41034 -2.81542 -0.69899 -2.75574 -0.69832 1.41811 0.59512 2.64814 -1.46637 -1.46086 0.59216 2.76084 2.70605 -1.52411 0.64456 -1.50723 1.58662 2.67392 -0.51542 0.57944 -2.60990 0.00006 -0.00003 0.00001 0.00000 -0.00002 -0.00002 -0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00003 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00017 -0.00010 -0.00004 0.00001 0.00001 -0.00008 -0.00012 -0.00001 -0.00001 0.00001 -0.00001 0.00006 0.00001 0.00000 0.00002 0.00000 0.00010 0.00006 -0.00002 0.00003 0.00006 -0.00003 -0.00009 -0.00013 0.00018 -0.00004 0.00009 0.00008 -0.00008 -0.00005 -0.00006 0.00009 0.00001 0.00006 0.00000 -0.00001 -0.00005 0.00000 0.00000 0.00009 0.00005 0.00000 -0.00008 -0.00004 -0.00002 0.00035 -0.00017 0.00013 -0.00009 -0.00005 -0.00019 -0.00005 0.00011 -0.00005 -0.00029 -0.00016 -0.00016 0.00045 0.00046 0.00046 -0.00019 0.00018 0.00004 0.00010 0.00017 0.00008 0.00014 0.00021 -0.00016 -0.00009 -0.00002 0.00020 0.00020 -0.00004 0.00019 0.00020 -0.00005 0.00035 0.00035 0.00011 0.00022 0.00019 0.00019 0.00014 0.00011 0.00011 0.00018 0.00015 0.00015 -0.00041 -0.00033 -0.00045 -0.00043 -0.00034 -0.00046 -0.00039 -0.00030 -0.00043 -0.00438 -0.00399 -0.00433 -0.00394 -0.00402 -0.00362 0.00007 0.00001 0.00001 -0.00001 -0.00002 -0.00005 -0.00003 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00000 -0.00003 -0.00003 0.00007 -0.00014 -0.00001 0.00003 0.00006 -0.00006 0.00003 0.00004 0.00004 -0.00006 0.00001 0.00003 -0.00002 0.00005 0.00003 -0.00003 -0.00005 0.00006 0.00006 -0.00002 -0.00005 -0.00001 -0.00003 -0.00001 0.00001 0.00003 -0.00005 0.00002 -0.00001 0.00007 -0.00005 -0.00002 -0.00067 -0.00066 -0.00062 0.00060 0.00060 0.00061 0.00011 -0.00003 0.00047 0.00044 0.00038 0.00041 0.00038 0.00032 0.00031 0.00028 0.00021 0.00011 0.00005 0.00007 0.00011 0.00006 0.00007 0.00020 0.00015 0.00016 -0.00012 -0.00008 -0.00012 -0.00010 -0.00006 -0.00010 -0.00009 -0.00005 -0.00010 -0.00028 -0.00019 -0.00028 -0.00029 -0.00020 -0.00029 -0.00022 -0.00014 -0.00022 -0.00007 -0.00022 -0.00005 -0.00020 -0.00003 -0.00018 0.00023 -0.00009 -0.00003 0.00000 -0.00002 -0.00012 -0.00015 -0.00002 -0.00001 0.00002 -0.00002 0.00006 0.00001 0.00000 0.00002 0.00000 0.00008 0.00005 -0.00002 0.00003 0.00002 -0.00007 -0.00002 -0.00026 0.00017 -0.00001 0.00015 0.00003 -0.00005 -0.00001 -0.00002 0.00003 0.00003 0.00009 -0.00002 0.00004 -0.00003 -0.00004 -0.00005 0.00015 0.00011 -0.00002 -0.00013 -0.00005 -0.00005 0.00034 -0.00016 0.00016 -0.00013 -0.00003 -0.00019 0.00002 0.00006 -0.00007 -0.00097 -0.00082 -0.00079 0.00105 0.00106 0.00106 -0.00007 0.00015 0.00051 0.00054 0.00056 0.00049 0.00052 0.00053 0.00015 0.00018 0.00019 0.00031 0.00025 0.00003 0.00031 0.00025 0.00003 0.00055 0.00050 0.00027 0.00010 0.00011 0.00007 0.00004 0.00005 0.00001 0.00008 0.00010 0.00005 -0.00069 -0.00053 -0.00073 -0.00071 -0.00055 -0.00075 -0.00060 -0.00044 -0.00065 -0.00445 -0.00421 -0.00438 -0.00413 -0.00404 -0.00380 2.80864 2.81069 2.65514 1.88261 2.36739 2.92906 2.94838 2.08907 2.93203 2.08856 2.08437 2.91203 2.08807 2.08427 2.08457 2.09578 2.85421 2.08302 2.08179 1.90040 1.90519 1.85337 1.87002 1.87628 1.99111 1.96498 1.90169 1.80119 1.91816 1.96000 1.92011 1.97007 1.89309 1.78160 1.93089 1.96565 1.93290 1.96326 1.88886 1.84469 1.87242 1.90152 1.99181 1.94190 1.90753 1.94443 1.90596 1.88074 1.89869 1.92392 1.90984 2.12339 1.94549 2.21332 -0.08917 2.04521 -2.19618 -0.32089 -2.45264 1.76743 0.00233 3.09924 0.45740 -1.59003 2.58418 -1.59813 2.63762 0.52864 2.50614 0.45871 -1.65027 3.02385 -1.16165 0.91134 -1.21337 0.88431 2.95731 0.99884 3.09652 -1.11367 -0.63568 1.42176 -2.74504 1.41038 -2.81537 -0.69898 -2.75566 -0.69822 1.41817 0.59442 2.64762 -1.46710 -1.46157 0.59162 2.76008 2.70544 -1.52455 0.64392 -1.51168 1.58241 2.66954 -0.51955 0.57540 -2.61370 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000065 0.000009 0.007485 0.001709 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.011302e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 4 7 9 19 9 5 8 10 6 11 12 7 13 14 15 16 9 17 18 1.4861 1.4874 1.4051 0.9962 1.2528 1.5501 1.5603 1.1055 1.5516 1.1052 1.103 1.541 1.105 1.103 1.1031 1.109 1.5103 1.1023 1.1016 -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 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 4 9 1 1 1 5 5 8 4 4 4 6 6 11 5 5 5 7 7 13 1 1 1 6 6 15 4 4 4 9 9 17 2 2 3 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 7 19 5 8 10 8 10 10 6 11 12 11 12 12 7 13 14 13 14 14 6 15 16 15 16 16 9 17 18 17 18 18 3 8 8 108.8831 109.1578 106.1943 107.1454 107.5177 114.0723 112.5852 108.95 103.1991 109.9056 112.3002 110.0153 112.875 108.4647 102.0732 110.6328 112.621 110.7486 112.4887 108.2265 105.6843 107.275 108.9502 114.1299 111.2657 109.2964 111.388 109.2126 107.7491 108.7942 110.2342 109.4369 121.66 111.4649 126.818 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 7 4 4 4 19 19 1 1 1 8 8 8 10 10 10 1 1 1 5 5 5 10 10 10 4 4 4 11 11 11 12 12 12 5 5 5 13 13 13 14 14 14 4 4 17 17 18 1 1 1 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 4 4 4 7 7 7 9 9 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 5 8 10 6 15 16 3 8 6 11 12 6 11 12 6 11 12 9 17 18 9 17 18 9 17 18 7 13 14 7 13 14 7 13 14 1 15 16 1 15 16 1 15 16 2 3 2 3 2 -5.0537 117.2287 -125.7868 -18.4461 -140.5867 101.2052 0.1376 177.565 26.178 -91.1331 148.0306 -91.5943 151.0945 30.2582 143.5827 26.2715 -94.5648 173.2362 -66.5724 52.2144 -69.5385 50.6528 169.4396 57.1977 177.3891 -63.8241 -36.4275 81.4542 -157.2833 80.8064 -161.3119 -40.0494 -157.8923 -40.0106 81.252 34.0976 151.7274 -84.0167 -83.7013 33.9285 158.1843 155.0452 -87.3251 36.9308 -86.358 90.9065 153.2041 -29.5314 33.1994 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 120.0624 AuxInfo=1/0/N:6,5,7,8,4,9,2,3,1/CRV:6.3,8.1/rA:19OOO1CCCCCC3HHHHHHHHHH/rB:;;s1;s4;s5;s1s6;s4;s2s3s8;s4;s5;s5;s6;s6;s7;s7;s8;s8;s2;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 4.625090 0.000000 4.417798 2.235638 0.000000 1.443010 3.588889 3.050111 0.000000 2.393858 4.458203 3.102545 1.536700 0.000000 2.416333 5.546961 4.378451 2.444487 1.536892 0.000000 1.454011 5.589746 5.015336 2.373878 2.445320 1.534799 0.000000 2.397050 2.349418 2.456096 1.543420 2.580192 3.366094 3.242436 0.000000 3.744083 1.377556 1.209537 2.527298 3.137532 4.277578 4.540245 1.490541 0.000000 2.021326 3.684466 3.315893 1.109873 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0.00443 -0.00111 -0.00662 0.00075 -0.00035 -0.00076 0.00179 -0.00023 -0.00059 0.00347 -0.00015 0.00136 -0.00815 0.00495 0.00938 -0.00540 -0.00307 0.00243 0.00673 0.00864 -0.02088 -0.00262 0.06312 0.00097 0.01844 0.01148 -0.06283 -0.01929 0.08120 0.03350 0.07550 0.04003 -0.08454 -0.06656 0.01046 0.06638 -0.06330 0.03838 -0.14471 0.05176 0.32858 -0.24568 -0.50139 0.33392 -0.00593 -0.65824 1.06941 -0.56418 -0.35818 -0.99183 0.07999 -0.40141 -0.65147 -0.16358 0.58375 0.51673 0.07135 0.75505 -0.01451 -0.47656 -0.59417 0.01072 0.75055 0.52552 0.40425 0.54038 0.08639 -0.37989 1.17933 0.15605 -1.01823 -0.97650 0.57987 -0.99807 -0.73226 -0.03961 -0.04817 0.48724 -0.78941 -1.31503 0.27556 -0.44736 0.10896 -0.66830 -0.38587 -0.66467 0.30324 -1.03584 1.09931 1.36749 0.59339 -0.42339 -0.59326 0.21696 2.05818 -1.22017 1.26062 0.33250 0.05073 0.78785 0.32141 -0.13142 0.68458 0.86117 -0.12086 0.04942 -0.04490 0.02547 -0.11827 -0.03972 -0.03192 0.04854 0.07755 0.00032 -0.00006 -0.00004 0.00036 -0.00002 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-0.02191 0.00836 -0.03447 0.08791 -0.01188 -0.04335 -0.04709 -0.02228 0.00449 -0.01207 0.02032 -0.03865 -0.02479 0.03431 -0.00937 -0.09873 -0.00225 -0.05717 -0.02248 -0.00302 0.00716 0.01840 -0.03420 0.01559 1.33841 -0.24280 0.28239 0.06308 0.08421 -0.13346 -0.26209 -0.14725 0.29601 -0.27888 -0.54449 0.09855 0.51086 0.33188 0.04696 -0.26134 0.05487 -0.13175 -0.32838 -0.00023 -0.03792 0.11927 0.00694 -0.34185 0.38236 0.21524 0.07124 -0.37843 0.12840 0.23501 0.31672 0.16421 0.24292 -0.24729 0.06944 0.29422 0.06380 0.20542 -0.10031 -0.01758 0.35843 -0.87563 -0.85316 0.82411 -0.63349 0.96425 -0.59768 -0.13401 -0.63738 -0.51892 0.03690 -0.14738 -0.48132 -0.07052 -0.15839 -0.16173 -0.08165 -0.24590 -0.30865 0.07370 -0.53247 0.08561 0.33100 -0.21371 -0.20940 0.00068 -0.02478 -0.03179 -0.02229 -0.05961 0.00221 -0.00539 0.00890 -0.00606 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 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 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 H 1S|2S|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 1.13234 0.85940 0.94368 0.89586 1.02758 1.14592 1.25883 0.21598 0.37878 0.40864 1.13233 0.85941 0.95309 0.87251 0.99686 1.22425 1.24085 0.19893 0.45126 0.48556 1.13245 0.85923 0.97392 0.82620 1.31056 1.06000 1.04396 0.45028 0.24943 0.30689 1.17447 0.81407 0.74875 0.53289 0.83459 0.83789 0.87188 0.01619 0.10860 0.09118 1.17426 0.81423 0.72609 0.63129 0.86033 0.90815 0.91202 0.09132 0.18388 0.18778 1.17427 0.81427 0.72718 0.60873 0.89614 0.88494 0.89605 0.17566 0.12961 0.17536 1.17442 0.81419 0.75011 0.58603 0.78906 0.86925 0.93476 0.10807 0.11562 0.16768 1.17422 0.81415 0.72945 0.64583 0.89042 0.91407 0.89753 0.11356 0.19504 0.14669 1.17462 0.81395 0.81340 0.21108 0.84301 0.83916 0.77825 0.07452 0.12342 0.14238 0.51745 0.23290 0.51516 0.25148 0.50759 0.22512 0.51556 0.25306 0.51490 0.24389 0.52070 0.27016 0.51857 0.26222 0.50323 0.25509 0.50104 0.22301 0.47289 0.15502 -0.4597 -0.8929 -0.4403 1.0966 -44.1337 -61.1751 -52.9996 1.2148 0.5623 3.6424 8.6358 -8.4056 -0.2302 1.2148 0.5623 3.6424 50.2386 38.9912 -1.0318 9.8445 -1.7007 4.9109 3.6282 14.3621 -5.5723 4.5708 -1013.0387 -382.3734 -177.1739 20.1487 13.6069 126.6139 59.3999 -3.9377 47.5252 -259.0420 -243.5322 -92.1830 19.1371 -11.5673 40.2265 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.0624 AuxInfo=1/0/N:6,5,7,8,4,9,2,3,1/CRV:6.3,8.1/rA:19OOO1CCCCCC3HHHHHHHHHH/rB:;;s1;s4;s5;s1s6;s4;s2s3s8;s4;s5;s5;s6;s6;s7;s7;s8;s8;s2;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 4.407495 0.000000 4.662684 2.321943 0.000000 1.486142 3.210214 3.342483 0.000000 2.428215 4.133083 3.445641 1.550059 0.000000 2.413738 5.341948 4.484708 2.430711 1.551569 0.000000 1.487403 5.584416 5.323054 2.419047 2.404590 1.540950 0.000000 2.451591 2.410059 2.473537 1.560294 2.609636 3.299480 3.466473 0.000000 3.802537 1.405051 1.252779 2.536621 3.180421 4.250981 4.740115 1.510340 0.000000 2.102329 2.942595 3.674413 1.105498 2.222845 3.350983 3.180965 2.185623 2.753028 0.000000 2.941915 4.642277 4.177490 2.188774 1.105212 2.191512 2.814468 3.502739 3.919372 2.397149 0.000000 3.350895 3.909627 2.682973 2.217403 1.103015 2.225876 3.382777 2.710280 2.804924 2.824260 1.791742 0.000000 2.871164 5.380920 4.247623 2.854706 2.199211 1.104954 2.191314 3.189149 4.138387 3.916404 3.092075 2.471387 0.000000 3.365753 6.272058 5.250395 3.402364 2.222682 1.102951 2.211610 4.356247 5.173270 4.195855 2.457233 2.745277 1.788794 0.000000 2.098489 6.266513 5.971006 3.262948 3.372207 2.231846 1.103095 3.988440 5.382012 4.086299 3.889872 4.239541 2.456685 2.789726 0.000000 2.124551 6.204977 6.087378 3.012113 2.861090 2.200942 1.109035 4.315696 5.492482 3.482019 2.839638 3.924052 3.093426 2.452836 1.804249 0.000000 2.738546 3.301075 2.667982 2.186643 2.783492 3.020216 3.382479 1.102259 2.137472 3.091705 3.842608 2.769863 2.556398 4.058234 3.691336 4.390812 0.000000 2.596218 2.510526 3.292737 2.167059 3.523632 4.082448 3.870795 1.101646 2.155381 2.512338 4.321157 3.775352 3.984968 5.174474 4.238195 4.686129 1.799099 0.000000 5.321378 0.996238 2.392824 4.030447 4.732244 6.029678 6.422797 3.274765 1.971137 3.720615 5.163183 4.329509 6.054488 6.887178 7.147129 7.016295 4.059890 3.477137 0.000000 3.5398850 0.9288243 0.8156184 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= 110 110 110 110 110 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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= 2775 NPrTT= 14080 LenC2= 2672 LenP2D= 9765. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 110 RedAO= T EigKep= 3.27D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 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= 109 109 109 109 109 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -459.516060408271 -459.588419182133 -0.072358773862 -459.657029536251 -0.068610354118 -459.135567725057 0.521461811193 -459.671234515069 -0.535666790012 -459.727905149800 -0.056670634731 -459.729762271895 -0.001857122095 -459.729892533254 -0.000130261358 -459.729905189616 -0.000012656362 -459.729906288674 -0.000001099058 -459.729910076513 -0.000003787840 -459.729910173341 -0.000000096828 -459.729910145136 0.000000028205 -459.729910203154 -0.000000058018 -459.729910206053 -0.000000002899 -459.729910206200 -0.000000000147 -459.729910206204 -0.000000000003 -459.729910206209 -0.000000000006 -459.729910206 18 4.580730129195e+02 -2.015792160668e+03 6.284297480960e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=19655931. IVT= 56208 IEndB= 56208 NGot= 939524096 MDV= 920829324 LenX= 920829324 LenY= 920816783 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= 6105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.80863392e-01 -3.51279980e-01 -1.73236143e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.000251015 0.018559535 0.003077781 0.023781525 0.017158570 -0.012522043 -0.017303132 -0.054838663 0.041112009 0.009597334 0.000909267 0.002136984 0.004291982 -0.010193423 0.014624571 -0.011832809 -0.009359786 -0.003552321 -0.006102674 0.008918564 -0.005781390 -0.005338619 0.011696223 -0.009927959 0.015885047 0.034942695 -0.031085152 0.003611838 -0.007276456 -0.000636962 -0.000515736 0.002502289 -0.000582186 -0.000088980 0.004238117 -0.000372162 0.000691701 0.000523235 -0.001231584 0.000199065 0.000601023 0.000056234 -0.006546064 -0.003037280 -0.004638228 -0.005968523 -0.002925440 -0.003665914 -0.000691286 -0.001982753 0.004882279 -0.000036541 -0.007907766 0.006193681 -0.003383111 -0.002527950 0.001912365 0.054838663 0.013423710 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -459.741971943684 -459.742106112740 -0.000134169055 -459.742104597813 0.000001514927 -459.742106894831 -0.000002297018 -459.742253797788 -0.000146902957 -459.742253832246 -0.000000034458 -459.742253879849 -0.000000047603 -459.742253897604 -0.000000017755 -459.742253909093 -0.000000011489 -459.742253909449 -0.000000000356 -459.742253909462 -0.000000000013 -459.742253909464 -0.000000000002 -459.742253909 12 4.576117794886e+02 -2.004729140891e+03 6.231389413183e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=19655248. IVT= 56208 IEndB= 56208 NGot= 939524096 MDV= 920829324 LenX= 920829324 LenY= 920816783 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= 6105 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 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 -18.814456 -18.770782 -18.759268 -10.041760 -9.960869 -9.942849 -9.915158 -9.907342 -9.905447 -1.019385 -0.938977 -0.931990 -0.729257 -0.709520 -0.647623 -0.564090 -0.541176 -0.523374 -0.451112 -0.442652 -0.441858 -0.415354 -0.401295 -0.384192 -0.373454 -0.359323 -0.346987 -0.338028 -0.316456 -0.307247 -0.296034 -0.279568 -0.269196 -0.237352 -0.201871 -0.058790 0.034329 0.059531 0.078205 0.091837 0.104106 0.108770 0.123876 0.128106 0.136247 0.142201 0.161895 0.176621 0.187427 0.195007 0.207800 0.221469 0.227062 0.231010 0.261281 0.266317 0.280877 0.293967 0.318512 0.330341 0.334080 0.350373 0.366637 0.383766 0.400472 0.418806 0.430205 0.446429 0.453200 0.460265 0.490495 0.497296 0.510673 0.588776 0.647468 0.680941 0.722686 0.765718 0.795742 0.803909 0.840543 0.878221 0.891162 0.904168 0.927150 0.957442 0.990787 1.000668 1.037129 1.071437 1.083673 1.119651 1.169594 1.184941 1.211417 1.263545 1.327321 1.366760 1.589804 1.678554 1.754086 22.354246 22.473102 22.547628 22.599093 22.634818 22.652517 41.442659 41.525623 41.544949 29.116277 29.117155 29.118058 15.958015 15.960531 15.959597 15.954801 15.957665 15.956979 2.509492 2.855739 2.370586 1.599966 1.516622 1.607255 1.822810 1.459238 1.519726 1.043806 1.370539 1.483592 2.132644 1.343201 1.575557 1.455109 1.253686 1.429910 2.240655 1.336670 1.350934 1.177318 2.391319 2.176491 2.434696 2.249252 2.330597 1.542601 1.909428 1.369041 1.205644 1.189730 1.211705 1.234203 1.758668 1.860168 1.467311 1.377965 1.357700 1.553202 1.339303 1.444669 1.232819 1.786520 1.633169 1.482475 1.324353 1.471790 1.642983 1.348786 1.715468 1.632303 2.242533 1.939657 1.533507 2.378731 1.865447 2.387347 2.314219 2.022518 2.367807 2.031861 2.376461 1.614681 2.837615 2.318907 2.681292 2.371989 2.720143 2.833213 2.598332 2.843230 2.789110 2.890173 2.935600 2.994073 2.699671 2.910251 3.024004 3.012774 2.694555 2.587468 2.721349 2.647382 2.807258 2.766348 2.950444 2.850503 2.717462 4.818303 5.178453 5.130148 57.407247 57.408562 57.410238 57.395147 57.384747 57.372919 105.855024 105.843069 105.845215 4.576117794886D+02 PT1813S Sat Jan 6 11:28:39 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O O C C C C C C H H H H H H H H H H -0.267025 -0.415053 -0.212908 -0.030494 -0.489358 -0.482206 -0.309178 -0.520957 0.186216 0.249653 0.233362 0.267289 0.231374 0.241207 0.209141 0.219214 0.241680 0.275946 0.372095 0.00000 -9.94285 -9.91516 -9.90734 -9.90545 -1.01939 -0.93898 -0.93199 -0.72926 -0.70952 -0.64762 -0.56409 -0.54118 -0.52337 -0.45111 -0.44265 -0.44186 -0.41535 -0.40130 -0.38419 -0.37345 -0.35932 -0.34699 -0.33803 -0.31646 -0.30725 -0.29603 -0.27957 -0.26920 -0.23735 -0.20187 -0.05879 0.03433 0.05953 0.07821 0.09184 0.10411 0.10877 0.12388 0.12811 0.13625 0.14220 0.16189 0.17662 0.18743 0.19501 0.20780 0.22147 0.22706 0.23101 0.26128 0.26632 0.28088 0.29397 0.31851 0.33034 0.33408 0.35037 0.36664 0.38377 0.40047 0.41881 0.43021 0.44643 0.45320 0.46027 0.49050 0.49730 0.51067 0.58878 0.64747 0.68094 0.72269 0.76572 0.79574 0.80391 0.84054 0.87822 0.89116 0.90417 0.92715 0.95744 0.99079 1.00067 1.03713 1.07144 1.08367 1.11965 1.16959 1.18494 1.21142 1.26355 1.32732 1.36676 1.58980 1.67855 1.75409 22.35425 22.47310 22.54763 22.59909 22.63482 22.65252 41.44266 41.52562 41.54495 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 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 -18.81446 -18.77078 -18.75927 -10.04176 -9.96087 -9.94285 -9.91516 -9.90734 -9.90545 -1.01939 -0.93898 -0.93199 -0.72926 -0.70952 -0.64762 -0.56409 -0.54118 -0.52337 -0.45111 -0.44265 -0.44186 -0.41535 -0.40130 -0.38419 -0.37345 -0.35932 -0.34699 -0.33803 -0.31646 -0.30725 -0.29603 -0.27957 -0.26920 -0.23735 -0.20187 -0.05879 0.03433 0.05953 0.07821 0.09184 0.10411 0.10877 0.12388 0.12811 0.13625 0.14220 0.16189 0.17662 0.18743 0.19501 0.20780 0.22147 0.22706 0.23101 0.26128 0.26632 0.28088 0.29397 0.31851 0.33034 0.33408 0.35037 0.36664 0.38377 0.40047 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 H 1S|2S|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 1.13243 0.85933 0.94942 0.91130 0.94761 1.18611 1.26148 0.18523 0.40418 0.43009 1.13239 0.85935 0.95692 0.88534 1.05140 1.18967 1.19778 0.27536 0.42072 0.44042 1.13255 0.85915 0.97776 0.84907 1.24206 1.05119 1.08025 0.44493 0.21823 0.38424 1.17452 0.81406 0.74781 0.55313 0.83330 0.83549 0.85012 0.01073 0.11877 0.09942 1.17429 0.81423 0.72556 0.63864 0.85857 0.90866 0.90077 0.10713 0.20177 0.14484 1.17430 0.81428 0.72762 0.61777 0.88794 0.87626 0.89989 0.18605 0.10054 0.18237 1.17446 0.81422 0.74827 0.60172 0.73937 0.87013 0.96273 0.06531 0.10250 0.21534 1.17425 0.81414 0.73207 0.64429 0.87606 0.92587 0.89130 0.11459 0.17217 0.14203 1.17472 0.81395 0.81326 0.25421 0.81253 0.84750 0.75053 0.10583 0.07680 0.16410 0.51823 0.23332 0.51406 0.26309 0.51006 0.22945 0.51404 0.25864 0.51225 0.25318 0.51662 0.25943 0.51575 0.28503 0.50822 0.25719 0.50593 0.23267 0.47372 0.15000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O O C C C C C C H H H H H H H H H H -0.267181 -0.409363 -0.239441 -0.037361 -0.474463 -0.467023 -0.294064 -0.486771 0.186566 0.248446 0.222842 0.260486 0.227315 0.234574 0.223950 0.199220 0.234594 0.261396 0.376278 0.00000 -3.81468928e-01 -8.57094539e-02 3.70791705e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9696 -0.2179 0.9425 1.3696 -43.8865 -64.8527 -51.2272 2.4878 1.6822 1.6352 9.4357 -11.5306 2.0949 2.4878 1.6822 1.6352 36.9450 55.9986 9.8215 -1.5744 8.0026 13.8256 10.6592 11.8792 4.3471 -3.1810 -1035.7565 -463.8295 -167.5249 68.7215 31.8222 166.7638 35.9858 -17.3672 30.1791 -288.8087 -211.1520 -93.5359 -2.1498 -11.0812 37.4818 0 -459.7422539 3.918E-9 2.288E-5 7.0151875,-8.5726877,1.5575003,1.8496456,1.250693,1.2157041 C01 [X(C6H10O3)] -0.3814689 -0.0857095 0.3707917 @ -0.000072997 0.000034490 -0.000029028 0.000008490 0.000004805 -0.000007225 -0.000000155 0.000024774 0.000001948 0.000064568 -0.000073898 0.000013420 0.000016457 0.000018949 -0.000008856 -0.000011490 -0.000001428 0.000029403 0.000048509 0.000010565 -0.000021471 -0.000026454 0.000022236 0.000042665 0.000007373 -0.000037963 -0.000001538 -0.000014154 0.000012308 -0.000018196 0.000003681 0.000012600 0.000006342 0.000002611 0.000008010 0.000010730 -0.000000857 -0.000006051 0.000009648 -0.000000384 0.000000926 0.000009401 -0.000012639 -0.000016384 -0.000001657 -0.000008334 -0.000005017 -0.000000197 0.000000205 -0.000010700 -0.000004213 -0.000005603 -0.000010117 -0.000019923 0.000001176 0.000011895 -0.000011253 120.0624 AuxInfo=1/0/N:6,5,7,8,4,9,2,3,1/CRV:6.3,8.1/rA:19OOO1CCCCCC3HHHHHHHHHH/rB:;;s1;s4;s5;s1s6;s4;s2s3s8;s4;s5;s5;s6;s6;s7;s7;s8;s8;s2;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000228726 EM64L-G09RevD.01 6-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C6H10O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 120.0624 0 1 AuxInfo=1/0/N:6,5,7,8,4,9,2,3,1/CRV:6.3,8.1/rA:19OOO1CCCCCC3HHHHHHHHHH/rB:;;s1;s4;s5;s1s6;s4;s2s3s8;s4;s5;s5;s6;s6;s7;s7;s8;s8;s2;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8396.inp" -scrdir="/scratch/" chk=000228726-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 000228726 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 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 (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| 0.000216 0.000051 0.029664 0.011698 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.764555e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 464.2361512994 110 256 110 35 35 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 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.0624 AuxInfo=1/0/N:6,5,7,8,4,9,2,3,1/CRV:6.3,8.1/rA:19OOO1CCCCCC3HHHHHHHHHH/rB:;;s1;s4;s5;s1s6;s4;s2s3s8;s4;s5;s5;s6;s6;s7;s7;s8;s8;s2;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 4.407496 0.000000 4.662685 2.321944 0.000000 1.486142 3.210214 3.342483 0.000000 2.428215 4.133083 3.445641 1.550059 0.000000 2.413737 5.341949 4.484708 2.430712 1.551569 0.000000 1.487402 5.584416 5.323054 2.419048 2.404590 1.540951 0.000000 2.451591 2.410060 2.473537 1.560294 2.609636 3.299479 3.466473 0.000000 3.802536 1.405052 1.252779 2.536621 3.180421 4.250981 4.740115 1.510340 0.000000 2.102329 2.942595 3.674413 1.105498 2.222845 3.350983 3.180965 2.185623 2.753027 0.000000 2.941915 4.642278 4.177490 2.188774 1.105212 2.191512 2.814468 3.502739 3.919372 2.397149 0.000000 3.350894 3.909627 2.682972 2.217403 1.103015 2.225877 3.382777 2.710280 2.804923 2.824260 1.791742 0.000000 2.871163 5.380920 4.247622 2.854707 2.199211 1.104954 2.191315 3.189148 4.138387 3.916404 3.092075 2.471387 0.000000 3.365752 6.272058 5.250394 3.402364 2.222681 1.102950 2.211610 4.356246 5.173269 4.195855 2.457233 2.745277 1.788794 0.000000 2.098488 6.266513 5.971006 3.262948 3.372207 2.231846 1.103095 3.988439 5.382012 4.086299 3.889872 4.239541 2.456685 2.789726 0.000000 2.124550 6.204977 6.087377 3.012113 2.861090 2.200943 1.109035 4.315696 5.492481 3.482019 2.839638 3.924052 3.093426 2.452835 1.804249 0.000000 2.738547 3.301076 2.667982 2.186644 2.783492 3.020216 3.382479 1.102258 2.137471 3.091705 3.842608 2.769863 2.556398 4.058233 3.691336 4.390812 0.000000 2.596218 2.510527 3.292738 2.167059 3.523632 4.082447 3.870794 1.101646 2.155381 2.512338 4.321157 3.775352 3.984968 5.174474 4.238194 4.686129 1.799099 0.000000 5.321378 0.996237 2.392825 4.030446 4.732244 6.029678 6.422796 3.274765 1.971138 3.720614 5.163183 4.329509 6.054487 6.887177 7.147129 7.016294 4.059889 3.477137 0.000000 C6H10O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.0624 AuxInfo=1/0/N:6,5,7,8,4,9,2,3,1/CRV:6.3,8.1/rA:19OOO1CCCCCC3HHHHHHHHHH/rB:;;s1;s4;s5;s1s6;s4;s2s3s8;s4;s5;s5;s6;s6;s7;s7;s8;s8;s2;/rC:;;;;;;;;;;;;;;;;;;; 3.5398845 0.9288242 0.8156183 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= 2775 NPrTT= 14080 LenC2= 2672 LenP2D= 9765. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 110 RedAO= T EigKep= 3.27D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 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= 110 110 110 110 110 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -459.529174838445 -459.596534838914 -0.067360000469 -459.640733521571 -0.044198682657 -459.246841034688 0.393892486883 -459.707477451227 -0.460636416540 -459.734754440863 -0.027276989636 -459.741803358632 -0.007048917769 -459.742136523060 -0.000333164428 -459.742144862373 -0.000008339313 -459.742291125352 -0.000146262978 -459.742291390307 -0.000000264955 -459.742291286275 0.000000104032 -459.742291440436 -0.000000154161 -459.742291448075 -0.000000007638 -459.742291448330 -0.000000000255 -459.742291448361 -0.000000000031 -459.742291448361 0.000000000000 -459.742291448 17 4.576115967098e+02 -2.004728811427e+03 6.231387719695e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=19655432. IVT= 56392 IEndB= 56392 NGot= 939524096 MDV= 920829140 LenX= 920829140 LenY= 920816599 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= 6105 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= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 939523792 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=19651868. 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= 6105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 4.37D-15 1.67D-09 XBig12= 8.80D+01 5.35D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 4.37D-15 1.67D-09 XBig12= 5.99D+01 2.92D+00. 57 vectors produced by pass 2 Test12= 4.37D-15 1.67D-09 XBig12= 1.28D-01 4.55D-02. 57 vectors produced by pass 3 Test12= 4.37D-15 1.67D-09 XBig12= 4.70D-05 8.38D-04. 31 vectors produced by pass 4 Test12= 4.37D-15 1.67D-09 XBig12= 3.64D-09 9.77D-06. 3 vectors produced by pass 5 Test12= 4.37D-15 1.67D-09 XBig12= 4.13D-13 8.19D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 262 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 71.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 89.503 -0.312 68.038 -4.106 -1.407 57.939 125.209 -4.249 132.647 -7.446 -8.699 94.019 (Enter /mnt/data/applications/G09/g09/l716.exe) PT443.800S Sat Jan 6 11:30:52 2018 -18.81446 -18.77079 -18.75928 -10.04176 -9.96087 -9.94285 -9.91516 -9.90735 -9.90546 -1.01939 -0.93898 -0.93200 -0.72926 -0.70952 -0.64762 -0.56409 -0.54118 -0.52338 -0.45111 -0.44266 -0.44187 -0.41536 -0.40130 -0.38419 -0.37346 -0.35932 -0.34699 -0.33803 -0.31645 -0.30725 -0.29604 -0.27957 -0.26920 -0.23735 -0.20187 -0.05879 0.03433 0.05952 0.07821 0.09184 0.10411 0.10877 0.12386 0.12809 0.13625 0.14220 0.16190 0.17662 0.18743 0.19500 0.20780 0.22147 0.22706 0.23101 0.26128 0.26632 0.28088 0.29396 0.31852 0.33032 0.33405 0.35038 0.36663 0.38377 0.40046 0.41880 0.43020 0.44643 0.45322 0.46027 0.49050 0.49729 0.51066 0.58877 0.64744 0.68094 0.72268 0.76571 0.79573 0.80388 0.84054 0.87822 0.89116 0.90417 0.92715 0.95743 0.99079 1.00066 1.03712 1.07144 1.08368 1.11966 1.16959 1.18495 1.21141 1.26354 1.32732 1.36677 1.58979 1.67855 1.75410 22.35424 22.47310 22.54763 22.59909 22.63482 22.65251 41.44266 41.52562 41.54494 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O O C C C C C C H H H H H H H H H H -0.267155 -0.409346 -0.239427 -0.037326 -0.474717 -0.466892 -0.294100 -0.486842 0.186543 0.248466 0.222923 0.260520 0.227316 0.234580 0.223923 0.199256 0.234610 0.261395 0.376273 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 O O O C C C C C C -0.267155 -0.033072 -0.239427 0.211140 0.008726 -0.004996 0.129080 0.009163 0.186543 0.00000 3.20621756e-01 2.88922832e-01 3.22544183e-01 8.95032921e+01 -3.12032738e-01 6.80380776e+01 -4.10630307e+00 -1.40714495e+00 5.79388424e+01 -9.0739 -0.0007 -0.0007 -0.0006 14.1618 19.1611 31.5366 57.9548 80.2430 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 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 25.7257 57.0844 80.1056 147.6825 212.7798 307.2619 362.6683 415.7889 543.6960 581.0319 606.6428 672.3862 695.0684 816.3367 822.7899 857.0253 873.0176 886.9427 920.7385 962.6104 983.4896 1020.8837 1041.7837 1087.2436 1126.9815 1141.3228 1168.5386 1189.7305 1227.4805 1257.3520 1277.3683 1302.9382 1308.9105 1314.2527 1338.6451 1350.8252 1448.5093 1466.6364 1472.7033 1488.8580 1656.4818 2973.2384 3009.2957 3016.8312 3027.2371 3041.6792 3068.5562 3080.4355 3094.3020 3117.2956 3506.1643 6.9272 3.0976 4.0394 4.6098 1.9723 6.1658 2.6244 2.1457 3.3697 2.0080 1.5990 2.8555 3.8904 2.4754 3.4106 2.3227 2.7726 2.1508 2.5658 1.6777 2.5341 3.1373 1.8792 1.7230 1.6947 1.3147 1.5422 1.3141 1.3133 1.2381 1.5007 1.4152 1.7157 1.2978 1.3150 1.3820 1.1071 1.0870 1.0937 1.0941 8.3120 1.0663 1.0677 1.0622 1.0812 1.0595 1.0984 1.1021 1.1057 1.1056 1.0639 0.0027 0.0059 0.0153 0.0592 0.0526 0.3430 0.2034 0.2186 0.5869 0.3994 0.3467 0.7606 1.1074 0.9719 1.3604 1.0051 1.2451 0.9969 1.2816 0.9160 1.4442 1.9264 1.2016 1.2000 1.2681 1.0090 1.2407 1.0959 1.1658 1.1532 1.4427 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