Gaussian 09 GINC-KIMIK2034 CBGUSER 000178650 EM64L-G09RevD.01 13-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 228.1140999999999 0 1 AuxInfo=1/0/N:15,17,13,12,10,7,8,11,16,9,14,5,6,3,4,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,13.1,15.1/rA:27OOOO1OO1C3C3CC3C3C3C3C3CC3CHHHHHHHHHH/rB:;;;;;;s7;s1s3s7;s7;s2s8;s11;s10s12;s1s4s8;s12;s5s6s10;s2;s9;s13;s15;s15;s15;s3;s17;s17;s17;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23675.inp" -scrdir="/scratch/" chk=000178650.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000178650 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 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 2 2 3 3 4 5 5 6 7 7 7 8 8 9 10 10 11 12 12 13 15 15 15 17 17 17 9 14 11 17 9 23 14 16 27 16 8 9 10 11 14 18 13 16 12 13 15 19 20 21 22 24 25 26 1.4519 1.3699 1.357 1.4287 1.4163 0.9717 1.2148 1.3614 0.981 1.2355 1.3803 1.4801 1.3835 1.3827 1.454 1.094 1.3983 1.454 1.3954 1.4053 1.494 1.0881 1.0951 1.0956 1.0944 1.0934 1.0945 1.094 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 9 11 9 16 8 8 9 7 7 11 1 1 1 3 3 7 7 7 13 2 2 8 11 11 13 10 10 12 1 1 4 12 12 12 20 20 21 5 5 6 2 2 2 24 24 25 1 2 3 5 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 14 17 23 27 9 10 10 11 14 14 3 7 18 7 18 18 13 16 16 8 12 12 13 15 15 12 19 19 4 8 8 20 21 22 21 22 22 6 10 10 24 25 26 25 26 26 112.7832 117.2117 109.7195 111.8268 109.6975 120.3967 129.9037 122.7135 108.9171 128.3693 111.4569 102.3658 108.351 110.6413 110.615 113.1407 118.3054 121.6208 120.0731 121.4908 121.1396 117.3696 120.5402 120.5261 118.9336 120.6739 120.4708 118.852 126.6237 106.2345 127.1416 111.1989 111.4378 110.2098 106.6257 109.1356 108.1079 122.0697 112.4956 125.4347 108.1526 110.8206 110.6241 108.6358 108.6218 109.9173 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 14 14 14 9 9 17 17 11 11 11 23 23 23 27 27 9 9 10 10 8 8 8 10 10 10 8 8 9 9 7 7 14 14 7 7 11 11 7 7 16 16 7 7 13 13 2 2 8 8 11 11 15 15 11 11 11 13 13 13 1 1 1 1 1 2 2 2 2 2 3 3 3 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 9 9 9 14 14 11 11 17 17 17 9 9 9 16 16 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 13 13 13 13 16 16 16 16 12 12 12 12 13 13 13 13 15 15 15 15 15 15 3 7 18 4 8 8 12 24 25 26 1 7 18 6 10 11 14 11 14 1 3 18 1 3 18 13 16 13 16 2 12 2 12 1 4 1 4 12 19 12 19 5 6 5 6 13 15 13 15 10 19 10 19 20 21 22 20 21 22 -117.896 0.394 120.1696 179.6869 -0.4674 -90.0018 90.0462 176.514 57.5368 -64.6404 95.9377 -17.2624 -143.4466 -0.036 -179.9793 179.8172 -0.1076 0.2981 -179.6268 -0.1584 118.7078 -116.5314 179.3009 -61.8329 62.9279 -0.2944 179.3995 -179.7042 -0.0104 179.9366 -0.1098 -0.1541 179.7996 0.3479 -179.8074 -179.5714 0.2732 0.1205 179.449 -179.5782 -0.2497 150.2537 -29.6874 -30.0578 150.0012 179.8855 -0.0328 -0.0684 -179.9866 0.0613 -179.2779 179.9809 0.6416 40.6004 159.4157 -80.5603 -139.3192 -20.5039 99.5201 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 143 162 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 27 27 27 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= 7503 NPrTT= 39168 LenC2= 6868 LenP2D= 23295. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 2.44D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 143 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00140 0.00606 0.00683 0.01196 0.01286 0.01316 0.01613 0.01725 0.01886 0.02009 0.02041 0.02080 0.02111 0.02202 0.02236 0.02813 0.04714 0.06195 0.06436 0.07163 0.07313 0.07639 0.09776 0.10118 0.10848 0.15390 0.15754 0.15949 0.16001 0.16021 0.16053 0.16103 0.16269 0.16449 0.16568 0.22674 0.23530 0.23725 0.24328 0.24838 0.24935 0.25002 0.25176 0.25263 0.25940 0.27596 0.30886 0.33019 0.33222 0.34165 0.34200 0.34324 0.34383 0.34425 0.34506 0.34953 0.35069 0.37230 0.38253 0.39290 0.40720 0.42909 0.42991 0.43855 0.45826 0.47104 0.47727 0.50128 0.51126 0.51777 0.52886 0.53834 0.88530 0.90271 0.97393 RFO step: Lambda=-1.79533807D-07. 1 2 3 0.00202378 0.00000308 0.00000000 0.00000236 0.00000015 0.00000015 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 2.84481 2.68364 2.60864 2.80220 2.70781 1.87568 2.35281 2.65686 1.87967 2.36983 2.67864 2.88141 2.65955 2.69767 2.83360 2.07252 2.69291 2.80404 2.71900 2.65424 2.85913 2.06644 2.08801 2.08308 2.08808 2.07816 2.07595 2.08857 1.92854 2.14325 1.92189 1.89554 1.91568 2.12849 2.23895 2.09364 1.88231 2.30331 1.92477 1.80017 1.88171 1.99998 1.83728 2.01762 2.04883 2.11335 2.11915 2.23771 1.97385 2.07158 2.08380 2.08245 2.11693 2.13785 2.06326 2.08204 2.10441 1.88266 2.29453 1.93866 1.93676 1.93848 1.89719 1.85139 1.89875 2.12200 1.95635 2.20460 1.81490 1.93754 1.91833 1.95402 1.92530 1.91201 -2.05020 0.09322 2.23575 -3.08704 0.00074 -0.42270 2.73008 -2.90862 1.27038 -0.84774 1.18038 -0.84120 -3.07757 -0.00347 3.11605 -3.06051 0.16517 0.06939 -2.98811 -0.15921 1.93322 -2.20826 2.99502 -1.19573 0.94598 -0.02646 3.05073 3.10111 -0.10488 3.08267 -0.07066 -0.16666 2.96320 -0.10385 2.97590 3.13577 -0.06766 -0.01378 3.13679 -3.09075 0.05983 2.96674 -0.19819 -0.24186 2.87640 -3.11975 0.01833 0.03186 -3.11324 0.01053 -3.14014 -3.12748 0.00503 1.04412 -3.12647 -1.01201 -2.10105 0.01155 2.12601 0.00001 0.00004 0.00015 -0.00010 0.00003 0.00004 0.00005 -0.00002 0.00003 0.00004 0.00001 0.00001 0.00001 0.00002 0.00003 0.00000 -0.00004 0.00002 -0.00001 -0.00002 -0.00002 0.00002 0.00001 -0.00001 0.00000 -0.00002 0.00003 0.00004 0.00000 -0.00003 -0.00004 -0.00002 0.00002 -0.00005 0.00003 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00002 -0.00002 0.00000 0.00004 -0.00004 0.00000 -0.00003 -0.00001 0.00004 -0.00005 -0.00003 0.00009 0.00003 -0.00004 0.00001 -0.00003 -0.00001 0.00003 -0.00002 0.00001 0.00000 0.00002 0.00000 0.00000 0.00001 0.00002 -0.00003 -0.00001 0.00001 0.00002 -0.00001 0.00001 -0.00002 -0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00003 -0.00003 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00003 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00017 -0.00020 0.00014 0.00007 0.00006 0.00011 0.00015 -0.00004 0.00012 0.00007 -0.00010 0.00022 0.00003 0.00007 0.00015 0.00002 -0.00004 0.00005 0.00000 -0.00007 -0.00004 0.00006 0.00009 -0.00002 -0.00001 -0.00010 0.00008 0.00012 0.00007 -0.00027 -0.00009 -0.00011 -0.00001 -0.00019 0.00021 0.00011 0.00002 -0.00019 -0.00008 -0.00008 0.00008 0.00014 -0.00003 -0.00004 0.00007 -0.00014 0.00006 -0.00042 0.00036 0.00006 -0.00019 -0.00028 0.00047 0.00014 -0.00021 0.00007 0.00005 -0.00001 -0.00007 -0.00029 0.00017 0.00002 0.00012 -0.00011 0.00009 0.00004 0.00009 -0.00014 -0.00006 -0.00009 0.00006 0.00021 0.00030 -0.00040 -0.00044 -0.00036 -0.00040 0.00081 0.00046 -0.00153 -0.00163 0.00046 0.00030 0.00082 -0.00115 -0.00108 -0.00111 -0.00018 -0.00061 -0.00041 0.00016 -0.00001 0.00056 0.00011 0.00004 0.00008 -0.00032 -0.00039 -0.00035 0.00006 -0.00011 0.00054 0.00037 -0.00016 -0.00006 -0.00087 -0.00077 -0.00039 -0.00079 0.00025 -0.00015 -0.00005 0.00004 0.00013 0.00022 0.00028 -0.00017 0.00011 -0.00034 0.00014 0.00043 0.00006 0.00035 -0.00001 -0.00010 -0.00030 -0.00039 0.00275 0.00282 0.00306 0.00304 0.00311 0.00335 0.00002 0.00008 0.00016 -0.00014 -0.00001 -0.00002 -0.00001 -0.00004 -0.00002 0.00001 0.00003 -0.00010 0.00003 -0.00005 -0.00006 -0.00001 -0.00007 0.00001 -0.00003 0.00004 -0.00003 0.00001 -0.00002 0.00000 -0.00002 0.00002 0.00004 0.00003 -0.00003 -0.00024 -0.00016 0.00001 0.00004 -0.00010 0.00007 0.00000 -0.00002 -0.00001 0.00000 0.00002 0.00009 0.00010 -0.00010 -0.00010 0.00008 -0.00003 -0.00004 -0.00012 0.00001 0.00011 -0.00011 0.00015 -0.00004 0.00003 -0.00005 0.00002 -0.00003 0.00001 0.00003 0.00003 -0.00002 0.00000 -0.00003 0.00003 0.00000 0.00002 0.00001 -0.00002 0.00005 0.00003 -0.00004 -0.00018 -0.00011 0.00024 -0.00033 -0.00021 -0.00026 -0.00005 0.00017 -0.00146 -0.00144 -0.00009 0.00008 -0.00021 -0.00076 -0.00084 -0.00070 -0.00014 0.00021 -0.00036 -0.00008 -0.00004 0.00025 0.00017 0.00023 0.00010 -0.00018 -0.00012 -0.00025 0.00001 0.00008 0.00040 0.00047 0.00002 -0.00001 -0.00035 -0.00037 -0.00005 0.00020 0.00028 0.00054 0.00006 0.00005 -0.00001 -0.00002 -0.00033 0.00003 -0.00025 0.00011 0.00005 0.00003 0.00007 0.00005 -0.00010 -0.00009 -0.00008 -0.00007 0.00021 0.00017 0.00016 0.00019 0.00015 0.00014 0.00020 -0.00012 0.00030 -0.00007 0.00005 0.00009 0.00014 -0.00007 0.00009 0.00007 -0.00006 0.00013 0.00007 0.00002 0.00009 0.00000 -0.00010 0.00006 -0.00003 -0.00003 -0.00007 0.00007 0.00007 -0.00001 -0.00003 -0.00008 0.00012 0.00015 0.00004 -0.00051 -0.00025 -0.00010 0.00003 -0.00029 0.00027 0.00011 0.00001 -0.00020 -0.00008 -0.00006 0.00018 0.00024 -0.00013 -0.00013 0.00015 -0.00017 0.00002 -0.00055 0.00038 0.00017 -0.00030 -0.00013 0.00044 0.00016 -0.00026 0.00009 0.00002 0.00001 -0.00004 -0.00026 0.00014 0.00003 0.00009 -0.00009 0.00009 0.00006 0.00010 -0.00016 -0.00002 -0.00005 0.00002 0.00002 0.00020 -0.00016 -0.00077 -0.00057 -0.00067 0.00076 0.00063 -0.00299 -0.00307 0.00038 0.00038 0.00061 -0.00191 -0.00192 -0.00181 -0.00031 -0.00040 -0.00077 0.00008 -0.00005 0.00081 0.00028 0.00027 0.00018 -0.00050 -0.00051 -0.00060 0.00006 -0.00003 0.00093 0.00084 -0.00015 -0.00006 -0.00122 -0.00114 -0.00044 -0.00058 0.00054 0.00039 0.00002 0.00010 0.00012 0.00020 -0.00005 -0.00014 -0.00015 -0.00023 0.00019 0.00046 0.00013 0.00039 -0.00011 -0.00019 -0.00038 -0.00046 0.00296 0.00299 0.00322 0.00323 0.00326 0.00349 2.84501 2.68352 2.60894 2.80212 2.70786 1.87577 2.35294 2.65678 1.87977 2.36990 2.67858 2.88154 2.65962 2.69768 2.83369 2.07252 2.69281 2.80410 2.71897 2.65421 2.85906 2.06651 2.08808 2.08306 2.08805 2.07808 2.07607 2.08872 1.92858 2.14273 1.92164 1.89544 1.91571 2.12819 2.23922 2.09375 1.88232 2.30312 1.92469 1.80010 1.88188 2.00021 1.83715 2.01749 2.04898 2.11318 2.11917 2.23716 1.97423 2.07175 2.08350 2.08232 2.11737 2.13801 2.06300 2.08214 2.10443 1.88267 2.29450 1.93840 1.93690 1.93851 1.89727 1.85131 1.89883 2.12206 1.95645 2.20444 1.81489 1.93748 1.91835 1.95404 1.92550 1.91185 -2.05097 0.09265 2.23509 -3.08629 0.00136 -0.42569 2.72701 -2.90824 1.27076 -0.84713 1.17848 -0.84313 -3.07938 -0.00379 3.11565 -3.06128 0.16525 0.06934 -2.98731 -0.15893 1.93349 -2.20808 2.99452 -1.19624 0.94537 -0.02640 3.05070 3.10204 -0.10404 3.08252 -0.07072 -0.16789 2.96206 -0.10429 2.97532 3.13631 -0.06727 -0.01377 3.13689 -3.09063 0.06002 2.96669 -0.19832 -0.24200 2.87617 -3.11956 0.01879 0.03199 -3.11285 0.01042 -3.14033 -3.12786 0.00457 1.04708 -3.12347 -1.00879 -2.09782 0.01481 2.12949 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000150 0.000026 0.009125 0.002024 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.476865e-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 R24 R25 R26 R27 R28 1 1 2 2 3 3 4 5 5 6 7 7 7 8 8 9 10 10 11 12 12 13 15 15 15 17 17 17 9 14 11 17 9 23 14 16 27 16 8 9 10 11 14 18 13 16 12 13 15 19 20 21 22 24 25 26 1.5054 1.4201 1.3804 1.4829 1.4329 0.9926 1.2451 1.4059 0.9947 1.2541 1.4175 1.5248 1.4074 1.4275 1.4995 1.0967 1.425 1.4838 1.4388 1.4046 1.513 1.0935 1.1049 1.1023 1.105 1.0997 1.0985 1.1052 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 9 11 9 16 8 8 9 7 7 11 1 1 1 3 3 7 7 7 13 2 2 8 11 11 13 10 10 12 1 1 4 12 12 12 20 20 21 5 5 6 2 2 2 24 24 25 1 2 3 5 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 14 17 23 27 9 10 10 11 14 14 3 7 18 7 18 18 13 16 16 8 12 12 13 15 15 12 19 19 4 8 8 20 21 22 21 22 22 6 10 10 24 25 26 25 26 26 110.4973 122.799 110.116 108.6064 109.7606 121.9532 128.2822 119.9566 107.8482 131.9702 110.2813 103.1419 107.8139 114.5901 105.2682 115.6013 117.3895 121.0861 121.4185 128.2112 113.0933 118.6925 119.393 119.3156 121.2911 122.4898 118.2159 119.2923 120.5737 107.8685 131.4671 111.077 110.9682 111.0668 108.7007 106.0771 108.7903 121.5815 112.0906 126.3142 103.9863 111.0126 109.912 111.957 110.3115 109.5501 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 14 14 14 9 9 17 17 11 11 11 23 23 23 27 27 9 9 10 10 8 8 8 10 10 10 8 8 9 9 7 7 14 14 7 7 11 11 7 7 16 16 7 7 13 13 2 2 8 8 11 11 15 15 11 11 11 13 13 1 1 1 1 1 2 2 2 2 2 3 3 3 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 9 9 9 14 14 11 11 17 17 17 9 9 9 16 16 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 13 13 13 13 16 16 16 16 12 12 12 12 13 13 13 13 15 15 15 15 15 3 7 18 4 8 8 12 24 25 26 1 7 18 6 10 11 14 11 14 1 3 18 1 3 18 13 16 13 16 2 12 2 12 1 4 1 4 12 19 12 19 5 6 5 6 13 15 13 15 10 19 10 19 20 21 22 20 21 -117.4679 5.341 128.0993 -176.8746 0.0421 -24.2188 156.4222 -166.6516 72.7872 -48.572 67.6309 -48.1975 -176.332 -0.1991 178.5363 -175.3542 9.4637 3.9758 -171.2064 -9.1223 110.7653 -126.5238 171.602 -68.5105 54.2004 -1.5162 174.794 177.6804 -6.0093 176.6237 -4.0484 -9.5491 169.7788 -5.9502 170.5066 179.6665 -3.8766 -0.7897 179.7251 -177.087 3.4279 169.9818 -11.3552 -13.8573 164.8056 -178.7487 1.0503 1.8254 -178.3756 0.6034 -179.9168 -179.1914 0.2884 59.8237 -179.1334 -57.9839 -120.3813 0.6616 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 228.1140999999999 AuxInfo=1/0/N:15,17,13,12,10,7,8,11,16,9,14,5,6,3,4,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,13.1,15.1/rA:27OOOO1OO1C3C3CC3C3C3C3C3CC3CHHHHHHHHHH/rB:;;;;;;s7;s1s3s7;s7;s2s8;s11;s10s12;s1s4s8;s12;s5s6s10;s2;s9;s13;s15;s15;s15;s3;s17;s17;s17;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.296266 0.000000 2.370367 5.627924 0.000000 2.310381 2.929225 4.426955 0.000000 5.659257 6.284343 4.252282 7.006299 0.000000 4.442364 6.435958 3.084914 6.281668 2.272933 0.000000 2.284549 3.664235 2.382124 3.480603 3.582535 2.953952 0.000000 2.259353 2.390290 3.328059 2.392267 4.698268 4.311865 1.380264 0.000000 1.451949 4.717521 1.416329 3.523016 4.343439 3.008723 1.480065 2.339411 0.000000 3.649969 4.184641 3.126305 4.735587 2.341470 2.392469 1.383463 2.398228 2.594541 0.000000 3.608532 1.356995 4.559472 3.047992 4.960258 5.101668 2.424829 1.382690 3.665416 2.827700 0.000000 4.590695 2.397249 4.982848 4.418080 4.132789 4.788192 2.771218 2.373352 4.232177 2.436195 1.395357 0.000000 4.606598 3.678105 4.399129 5.103336 2.751461 3.581960 2.388234 2.745182 3.817834 1.398272 2.432045 1.405330 0.000000 1.369913 2.994151 3.338170 1.214779 5.865018 5.072455 2.306666 1.454049 2.350598 3.620742 2.553828 3.771773 4.182870 0.000000 6.010891 2.858704 6.442181 5.491961 5.045509 6.061121 4.264877 3.756045 5.725205 3.791412 2.509351 1.494013 2.497712 5.057837 0.000000 4.450487 5.638617 3.232353 5.957866 1.361421 1.235537 2.477403 3.740037 3.096970 1.454033 4.281655 3.764753 2.471235 4.775140 4.967402 0.000000 4.902268 1.428653 6.074307 3.342229 6.931794 7.285810 4.470376 3.235949 5.425662 5.002876 2.378134 3.241317 4.486647 3.616156 3.464949 6.421932 0.000000 2.074858 5.408563 2.072140 4.173418 4.534771 2.735624 2.158685 3.083832 1.093952 2.998720 4.347868 4.815702 4.273201 3.066881 6.288472 3.192581 6.281676 0.000000 5.644337 4.547028 5.194695 6.183763 2.475142 3.857830 3.382210 3.833067 4.740207 2.163865 3.407325 2.152859 1.088134 5.270216 2.676808 2.697791 5.292289 5.101438 0.000000 6.274534 2.624815 7.057532 5.430331 5.979490 6.766533 4.783714 4.049601 6.182847 4.513598 2.716090 2.148163 3.326286 5.190706 1.095113 5.760984 3.357545 6.690983 3.597630 0.000000 6.713125 3.898163 6.921979 6.427437 4.815810 6.048701 4.760535 4.508563 6.236931 4.000541 3.399421 2.151462 2.613470 5.886298 1.095561 4.940219 4.559786 6.686460 2.350787 1.756723 0.000000 6.417171 3.121288 6.727283 5.785950 5.412647 6.631450 4.757398 4.199549 6.184631 4.325036 2.958898 2.135257 3.081834 5.429588 1.094354 5.475537 3.251809 6.880579 3.212513 1.783983 1.772891 0.000000 2.845302 5.353114 0.971743 4.546870 3.858239 3.251991 2.338780 3.219781 1.969530 2.866232 4.269577 4.570216 3.988509 3.482766 5.960617 3.065349 5.652545 2.814992 4.737876 6.667935 6.445621 6.120969 0.000000 5.617346 2.051785 7.014830 3.724415 7.990673 8.285640 5.427613 4.119968 6.304342 6.017850 3.278724 4.160164 5.473384 4.280934 4.176593 7.453710 1.093371 7.116136 6.253406 3.821535 5.254518 3.960547 6.649374 0.000000 4.346959 2.085794 5.470398 2.866681 6.902213 7.106997 4.249494 3.074815 4.980259 4.969088 2.668794 3.686184 4.724066 3.165060 4.218825 6.325787 1.094492 5.924348 5.613708 4.285461 5.291498 3.974615 5.045572 1.777127 0.000000 5.604238 2.083019 6.424678 4.319403 6.714951 7.409778 4.799799 3.749946 5.907114 5.059416 2.715369 3.115503 4.331190 4.405780 3.012679 6.418818 1.094011 6.792480 4.966828 3.077925 4.060061 2.492994 5.866165 1.776580 1.791811 0.000000 6.302098 7.246445 4.676921 7.824942 0.981023 2.386072 4.363719 5.566768 4.911657 3.207915 5.912703 5.103369 3.711850 6.653429 5.986583 1.951671 7.898309 4.968765 3.361975 6.915644 5.683787 6.352383 4.363553 8.960655 7.833488 7.683609 0.000000 0.6613866 0.4364002 0.2795619 -18.76398 -10.05514 -10.03438 -10.02802 -9.99489 -9.95686 -9.95372 -9.95038 -9.94581 -9.94281 -9.94009 -9.91005 -1.05358 -1.04745 -1.00619 -0.98692 -0.96397 -0.95444 -0.84042 -0.76043 -0.75066 -0.69115 -0.67563 -0.65202 -0.62173 -0.60952 -0.56634 -0.54360 -0.51893 -0.49732 -0.49196 -0.47855 -0.46546 -0.44728 -0.43470 -0.43134 -0.42238 -0.41260 -0.39991 -0.39804 -0.39453 -0.37952 -0.36727 -0.36149 -0.35546 -0.34644 -0.33166 -0.31839 -0.30363 -0.29714 -0.27995 -0.26740 -0.26137 -0.25506 -0.24712 -0.24488 -0.22662 -0.10853 -0.09783 -0.03530 0.00626 0.02595 0.03523 0.04161 0.07372 0.07775 0.09063 0.10108 0.11084 0.12293 0.12531 0.13929 0.14320 0.14905 0.16030 0.16237 0.16763 0.17486 0.18265 0.19929 0.20126 0.20879 0.21780 0.22972 0.23175 0.24521 0.24871 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70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.83091 -18.80712 -18.79715 -18.79050 -18.78008 -18.76398 -10.05514 -10.03438 -10.02802 -9.99489 -9.95686 -9.95372 -9.95038 -9.94581 -9.94281 -9.94009 -9.91005 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3.971397 3.406395 3.907382 4.791270 2.167942 3.445613 2.161366 1.093515 5.369863 2.746438 2.733154 5.854221 5.151386 0.000000 6.500860 2.707163 7.225558 5.783426 5.845597 6.837902 4.851417 4.193896 6.319861 4.517671 2.858995 2.170800 3.274766 5.404954 1.104926 5.749406 4.100447 6.887304 3.515056 0.000000 6.923195 3.813209 7.037687 6.729158 4.751483 6.250069 4.846881 4.632688 6.369478 4.066536 3.469589 2.167455 2.642523 6.068598 1.102317 5.032434 5.217472 6.917376 2.381614 1.793598 0.000000 6.539861 2.666976 6.892180 5.918378 5.801840 6.924508 4.845087 4.200304 6.296011 4.516927 2.846387 2.170701 3.282748 5.471628 1.104965 5.773543 3.839662 7.060176 3.530888 1.765791 1.794634 0.000000 2.670761 5.392735 0.992565 4.366999 4.946879 3.807299 2.621163 3.247277 2.004176 3.424297 4.355405 4.888789 4.490918 3.329617 6.288103 3.840491 5.546622 2.865753 5.311095 6.989822 6.782958 6.440892 0.000000 5.723859 2.048536 7.093249 3.900014 8.323551 8.427727 5.512972 4.145722 6.397301 6.174100 3.335692 4.330139 5.642312 4.339035 4.364723 7.654140 1.099715 7.283481 6.472486 4.207286 5.443620 3.900002 6.568724 0.000000 4.226461 2.138666 5.999155 2.155907 7.872461 7.507555 4.560768 3.152368 5.155935 5.528498 2.929508 4.281732 5.375264 2.845246 4.853712 6.952011 1.098545 5.953235 6.369567 4.702657 5.942615 4.744489 5.640216 1.821978 0.000000 4.412906 2.129958 5.525659 2.999353 7.416642 7.280637 4.368809 3.101382 5.052374 5.205876 2.761748 3.950989 4.999011 3.187709 4.502106 6.619299 1.105222 6.046265 5.943858 4.722862 5.530893 4.096010 4.908184 1.809612 1.800248 0.000000 6.458330 7.333413 5.098860 8.019524 0.994681 2.383395 4.458964 5.709375 5.011795 3.251916 6.015426 5.161922 3.757994 6.805530 6.070939 1.964303 8.461798 4.859232 3.340920 6.796652 5.672097 6.782319 5.449721 9.290698 8.774986 8.336640 0.000000 0.6232837 0.4200818 0.2630869 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= 186 186 186 186 186 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 7503 NPrTT= 39168 LenC2= 6830 LenP2D= 23000. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 2.75D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 186 186 186 186 186 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -875.079902800531 -874.932565663058 0.147337137473 -875.294770481460 -0.362204818402 -875.295864786201 -0.001094304741 -875.426836714863 -0.130971928662 -875.435844441961 -0.009007727098 -875.436385444169 -0.000541002208 -875.436550750891 -0.000165306722 -875.436578569994 -0.000027819103 -875.436581016897 -0.000002446903 -875.436492715781 0.000088301116 -875.436492923751 -0.000000207970 -875.436492973056 -0.000000049305 -875.436493147416 -0.000000174361 -875.436493169043 -0.000000021627 -875.436493169993 -0.000000000950 -875.436493170123 -0.000000000131 -875.436493170123 0.000000000000 -875.436493170141 -0.000000000018 -875.436493170 19 8.730182711278e+02 -4.552035657859e+03 1.552914306603e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242609. IVT= 129184 IEndB= 129184 NGot= 939524096 MDV= 774765328 LenX= 774765328 LenY= 774728787 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.53195994e-01 -2.87179527e+00 9.94582972e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.005012651 0.051163687 -0.002725215 -0.018657443 -0.004139570 -0.025643697 0.015930322 0.021367421 -0.004657934 -0.039404100 0.026850985 -0.000274209 -0.001873617 -0.026780713 0.015173116 0.018052811 0.021941831 -0.012264146 0.002031588 -0.013095259 -0.010193135 0.000351776 0.000075552 -0.000527487 0.010305161 -0.007005313 -0.000525596 0.004533070 -0.010470008 0.003216227 0.007269051 -0.001244197 0.006218298 0.007926452 -0.024848619 -0.002630327 -0.009422061 -0.004238106 -0.000275199 0.004191243 -0.021405693 0.000443122 -0.002524446 -0.006076856 -0.005488386 0.001287278 0.004679309 -0.003906947 -0.011179036 0.002288285 0.014426992 0.005334110 0.007150924 0.001453186 0.003259983 -0.001923172 0.001100410 -0.006893533 0.001138129 -0.000081588 0.003962666 -0.003724670 0.001030023 -0.005270609 -0.004294986 0.005384865 -0.004772664 -0.008412980 0.014644138 -0.003327065 0.000964835 -0.003735319 0.001509358 0.006335038 0.004785133 0.001324592 -0.007571992 0.006646621 0.011042461 0.001276138 -0.001592947 0.051163687 0.012099251 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -875.470130694011 -875.470160919477 -0.000030225467 -875.470160530392 0.000000389086 -875.470161057275 -0.000000526884 -875.470161087370 -0.000000030095 -875.470161102767 -0.000000015397 -875.470161103641 -0.000000000874 -875.470161103669 -0.000000000027 -875.470161103706 -0.000000000037 -875.470161104 9 8.716104253691e+02 -4.492555543273e+03 1.524245767552e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242609. IVT= 129184 IEndB= 129184 NGot= 939524096 MDV= 774765328 LenX= 774765328 LenY= 774728787 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.824117 -18.822352 -18.810988 -18.792601 -18.777435 -18.774363 -10.052371 -10.047142 -10.027734 -10.011583 -9.958965 -9.958430 -9.957619 -9.954114 -9.949080 -9.941441 -9.908729 -1.027832 -1.023648 -0.999869 -0.975698 -0.947404 -0.937356 -0.824221 -0.750920 -0.737107 -0.676145 -0.672509 -0.639746 -0.608815 -0.596483 -0.552937 -0.534362 -0.511235 -0.489485 -0.480216 -0.458760 -0.455321 -0.436979 -0.428538 -0.421867 -0.411469 -0.409461 -0.392159 -0.387464 -0.385854 -0.379999 -0.366659 -0.351896 -0.347740 -0.345379 -0.331059 -0.320145 -0.312873 -0.295083 -0.286898 -0.277010 -0.264395 -0.257853 -0.243783 -0.239045 -0.228656 -0.107966 -0.103619 -0.037588 0.001680 0.016779 0.029157 0.035810 0.053124 0.079085 0.088058 0.092262 0.098192 0.113266 0.124190 0.134323 0.144388 0.147387 0.154597 0.156757 0.169781 0.171874 0.175014 0.183283 0.192654 0.198157 0.207004 0.218334 0.228573 0.236410 0.246167 0.254212 0.255517 0.264516 0.273815 0.279029 0.282094 0.297469 0.299439 0.320490 0.327306 0.343835 0.348770 0.355702 0.361898 0.369275 0.382782 0.388952 0.394581 0.401326 0.409699 0.429247 0.437076 0.448066 0.457327 0.461241 0.476001 0.496025 0.498890 0.534662 0.556327 0.564623 0.591640 0.603905 0.618021 0.628564 0.638880 0.670234 0.694897 0.702862 0.721334 0.728585 0.751469 0.772862 0.782667 0.788410 0.813753 0.818352 0.836005 0.848794 0.854546 0.872611 0.880491 0.892699 0.906083 0.912376 0.949673 0.960853 0.996741 1.022116 1.029866 1.036020 1.059861 1.069506 1.089301 1.098916 1.120512 1.136520 1.154490 1.163938 1.176828 1.203143 1.214911 1.290739 1.339887 1.378424 1.555817 1.624816 1.695316 1.716263 1.739360 1.789072 22.232048 22.465870 22.484346 22.503790 22.526490 22.569712 22.589605 22.625053 22.670756 22.710167 22.792818 41.440699 41.470997 41.506670 41.527779 41.541175 41.549948 29.116153 29.116229 29.115224 29.117221 29.116912 29.116549 15.956208 15.956201 15.959963 15.955661 15.951344 15.957850 15.951940 15.952732 15.954578 15.953365 15.955719 2.497190 2.397690 2.557765 2.596701 2.847718 2.790189 1.614654 1.666465 1.742424 1.668370 1.770937 1.632531 1.847915 1.629804 1.667460 1.909382 1.769634 1.772316 1.484754 1.466517 1.593194 1.569786 1.429250 2.273471 1.515399 1.631108 1.295647 1.402919 1.527814 1.968806 1.682102 1.362480 1.577040 1.880960 2.159705 2.036762 2.008964 2.058900 2.333857 2.328139 2.061022 1.789101 2.496692 2.443808 1.844022 1.944709 1.890639 1.963172 2.188225 2.012906 1.631936 1.569862 2.606540 1.873959 1.625689 1.568161 1.349642 2.075322 1.678093 2.567357 1.596348 1.943559 0.996864 1.923244 1.397335 1.755391 1.495762 1.688309 1.910808 1.740567 1.442614 1.582021 1.666025 1.552223 1.619935 1.569040 1.510897 1.344845 1.968820 1.714736 1.676999 1.693583 1.459035 1.852993 2.143046 1.800693 1.783043 2.054010 2.329386 2.078278 1.779759 2.339780 2.195058 1.817273 2.192226 2.124032 1.755638 2.138056 2.462304 1.647942 1.945120 1.824176 2.877114 2.329463 2.286225 2.602148 2.572659 3.021873 2.374156 2.656789 2.598973 2.496786 2.395804 2.329039 2.725626 2.612163 2.476369 2.707257 2.703155 2.579216 2.557342 2.774236 2.910273 2.878770 3.080623 2.877661 2.921473 2.729440 2.584424 2.687043 2.822588 2.779878 2.817286 2.923260 2.843593 2.614783 2.623402 2.753269 2.854098 2.991515 3.024076 2.942397 2.851555 2.744632 2.942752 3.105028 2.873009 2.899335 2.983933 2.988708 4.854089 5.005312 5.095496 5.288001 5.382943 5.146752 57.413230 57.403077 57.400681 57.391663 57.398587 57.407149 57.405983 57.393831 57.396753 57.396787 57.391851 105.853990 105.849252 105.849188 105.842030 105.841632 105.840142 8.716104253691D+02 PT3173.900S 2017-09-13T09:55:18.000+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 25 26 27 O O O O O O C C C C C C C C C C C H H H H H H H H H H -0.181360 -0.234179 -0.372825 -0.187830 -0.414738 -0.216699 0.023867 -0.079099 -0.131701 0.238303 0.066653 0.418090 -0.553074 0.162823 -0.819774 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6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.13250 0.85913 0.96202 0.89691 0.96828 1.16500 1.25531 0.14045 0.37253 0.45845 1.13229 0.85941 0.94289 0.89483 0.99426 1.21074 1.23241 0.18139 0.36944 0.43244 1.13238 0.85939 0.95483 0.89303 1.18452 1.29717 0.95476 0.40327 0.50451 0.18128 1.13252 0.85914 0.97610 0.86213 1.08181 1.27768 1.01882 0.23972 0.41154 0.36680 1.13236 0.85939 0.95203 0.89450 1.04631 1.13274 1.26674 0.27031 0.37125 0.51493 1.13254 0.85914 0.97637 0.86304 1.22731 1.12413 1.02059 0.36719 0.29308 0.36833 1.17435 0.81367 0.75166 0.48478 0.91611 0.91371 0.76867 -0.06656 -0.10792 0.21118 1.17424 0.81388 0.73986 0.48316 0.91277 0.89067 0.83934 -0.12291 0.04050 0.28699 1.17455 0.81392 0.75955 0.60001 0.79621 0.84705 0.84367 0.11073 0.09087 0.15499 1.17427 0.81388 0.74732 0.46412 0.88607 0.92559 0.82369 -0.05654 -0.16809 0.22065 1.17446 0.81374 0.77286 0.37124 0.77439 0.95435 0.79206 -0.00119 0.10427 0.17432 1.17438 0.81391 0.75590 0.39717 0.91777 0.89682 0.77006 -0.17184 -0.18329 0.21384 1.17440 0.81388 0.75426 0.59386 0.92931 0.94229 0.73395 0.12958 0.25509 0.22319 1.17460 0.81387 0.79988 0.23176 0.83439 0.87416 0.74418 0.03897 0.15739 0.15731 1.17417 0.81431 0.72311 0.73018 0.93339 0.86902 0.93500 0.21609 0.16285 0.23375 1.17461 0.81379 0.80212 0.25582 0.91161 0.79675 0.73803 0.15043 0.08856 0.17992 1.17438 0.81427 0.75273 0.70010 0.83156 0.88004 0.91661 0.13647 0.14266 0.17129 0.50885 0.20330 0.51086 0.20111 0.50553 0.24502 0.51139 0.26552 0.50565 0.25226 0.48547 0.16176 0.51316 0.25338 0.50419 0.20232 0.51160 0.26833 0.47108 0.13900 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O O O O O O C C C C C C C C C C C H H H H H H H H H H -0.210602 -0.250107 -0.365127 -0.226256 -0.440560 -0.231727 0.140351 -0.058484 -0.191556 0.169059 0.069502 0.415267 -0.549811 0.173488 -0.791884 0.088348 -0.520129 0.287849 0.288033 0.249450 0.223088 0.242097 0.352772 0.233459 0.293488 0.220071 0.389920 0.00000 -3.55608977e-01 -2.26615239e+00 6.40630748e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9039 -5.7600 1.6283 6.0536 -93.3101 -107.4900 -92.7458 -2.5154 -6.0529 1.5214 4.5385 -9.6414 5.1029 -2.5154 -6.0529 1.5214 3.3989 -29.4272 -11.5126 17.9785 -47.5204 2.1433 -1.5452 21.3583 -16.0656 -2.3365 -2409.8619 -2058.3190 -192.9419 -183.1061 -8.6556 47.2661 -75.8748 82.1430 -47.9881 -829.0566 -496.3954 -363.6539 -18.3239 -5.2683 2.8395 0 -875.4701611 8.921E-9 5.049E-5 3.3742869,-7.1681507,3.7938639,-1.8701206,-4.5002183,1.1311092 C01 [X(C11H10O6)] -0.355609 -2.2661524 0.6406307 @ 0.000009388 0.000031329 0.000022612 -0.000228391 0.000038488 0.000042004 0.000077605 0.000029722 -0.000006390 -0.000036669 0.000039552 -0.000017636 -0.000037657 0.000013332 0.000016738 0.000008035 0.000044002 -0.000005600 0.000056288 0.000061398 0.000028105 -0.000023134 -0.000020463 0.000052559 -0.000047721 -0.000005271 -0.000049804 -0.000070144 -0.000083365 -0.000015239 0.000202089 -0.000003261 -0.000034364 0.000009225 -0.000105585 0.000004672 -0.000040236 0.000102997 -0.000012528 -0.000011388 -0.000048406 -0.000028352 0.000012013 0.000009475 -0.000008937 0.000019784 -0.000053608 -0.000007265 0.000065646 -0.000145241 -0.000023574 0.000012179 -0.000004289 0.000006638 0.000031209 0.000000641 0.000004115 -0.000007156 0.000014916 0.000002167 0.000001077 0.000003224 0.000018022 -0.000007272 0.000001530 -0.000002462 -0.000042485 0.000000277 0.000014112 0.000014560 0.000006350 -0.000012010 -0.000010580 0.000027731 -0.000001921 0.000012806 0.000028925 0.000030795 0.000030931 0.000015598 -0.000016456 228.1140999999999 AuxInfo=1/0/N:15,17,13,12,10,7,8,11,16,9,14,5,6,3,4,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,13.1,15.1/rA:27OOOO1OO1C3C3CC3C3C3C3C3CC3CHHHHHHHHHH/rB:;;;;;;s7;s1s3s7;s7;s2s8;s11;s10s12;s1s4s8;s12;s5s6s10;s2;s9;s13;s15;s15;s15;s3;s17;s17;s17;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2076 CBGUSER 000178650 EM64L-G09RevD.01 13-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C11H10O6)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 228.1140999999999 0 1 AuxInfo=1/0/N:15,17,13,12,10,7,8,11,16,9,14,5,6,3,4,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,13.1,15.1/rA:27OOOO1OO1C3C3CC3C3C3C3C3CC3CHHHHHHHHHH/rB:;;;;;;s7;s1s3s7;s7;s2s8;s11;s10s12;s1s4s8;s12;s5s6s10;s2;s9;s13;s15;s15;s15;s3;s17;s17;s17;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8297.inp" -scrdir="/scratch/" chk=000178650-Freq.chk nprocshared=4 mem=3GB #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 000178650 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 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 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 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| 0.000247 0.000057 0.037844 0.007745 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.105044e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1221.2291380783 190 448 190 62 62 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 27 27 27 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 228.1140999999999 AuxInfo=1/0/N:15,17,13,12,10,7,8,11,16,9,14,5,6,3,4,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,13.1,15.1/rA:27OOOO1OO1C3C3CC3C3C3C3C3CC3CHHHHHHHHHH/rB:;;;;;;s7;s1s3s7;s7;s2s8;s11;s10s12;s1s4s8;s12;s5s6s10;s2;s9;s13;s15;s15;s15;s3;s17;s17;s17;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.614806 0.000000 2.411419 5.773789 0.000000 2.316378 3.403042 4.487074 0.000000 5.871863 6.365809 4.700444 7.252754 0.000000 4.403083 6.571999 3.155595 6.287989 2.322952 0.000000 2.373812 3.778859 2.489285 3.575295 3.707506 2.967628 0.000000 2.360497 2.526142 3.386920 2.504216 4.864692 4.373666 1.417475 0.000000 1.505409 4.929578 1.432913 3.579857 4.492811 2.941503 1.524776 2.407411 0.000000 3.751778 4.249220 3.289583 4.872357 2.397411 2.445083 1.407372 2.470112 2.639051 0.000000 3.764819 1.380434 4.632981 3.281801 5.065963 5.194623 2.463325 1.427544 3.758633 2.876683 0.000000 4.767100 2.352434 5.116268 4.670576 4.175110 4.907174 2.827722 2.465849 4.337914 2.480673 1.438834 0.000000 4.734635 3.652961 4.556567 5.281836 2.773457 3.699841 2.420049 2.813986 3.886571 1.425025 2.454948 1.404561 0.000000 1.420123 3.289430 3.387068 1.245052 6.059296 5.070924 2.358084 1.499476 2.404206 3.702175 2.673816 3.917500 4.281096 0.000000 6.199169 2.721620 6.588660 5.762112 5.097995 6.232303 4.340687 3.849596 5.848636 3.867967 2.547765 1.512985 2.543500 5.209691 0.000000 4.523337 5.731245 3.462075 6.067363 1.405948 1.254059 2.517729 3.827953 3.121719 1.483835 4.359392 3.837147 2.537121 4.848885 5.078730 0.000000 4.629327 1.482859 6.028847 2.913339 7.518798 7.441869 4.494598 3.109085 5.310605 5.275166 2.514388 3.725742 4.925389 3.250509 4.127358 6.741598 0.000000 2.116426 5.738578 2.020826 4.252415 4.505779 2.558372 2.230012 3.235486 1.096730 3.026666 4.537231 4.983556 4.361205 3.168741 6.484217 3.104131 6.201144 0.000000 5.761855 4.513198 5.351227 6.369095 2.392027 3.971397 3.406396 3.907382 4.791270 2.167942 3.445613 2.161365 1.093515 5.369864 2.746438 2.733154 5.854221 5.151386 0.000000 6.500861 2.707163 7.225559 5.783426 5.845597 6.837903 4.851417 4.193897 6.319862 4.517671 2.858996 2.170800 3.274766 5.404955 1.104926 5.749406 4.100448 6.887304 3.515056 0.000000 6.923195 3.813209 7.037687 6.729158 4.751484 6.250070 4.846882 4.632689 6.369479 4.066537 3.469589 2.167455 2.642524 6.068599 1.102317 5.032435 5.217472 6.917377 2.381615 1.793598 0.000000 6.539861 2.666975 6.892179 5.918378 5.801840 6.924509 4.845087 4.200304 6.296011 4.516928 2.846386 2.170701 3.282748 5.471629 1.104965 5.773544 3.839661 7.060177 3.530888 1.765791 1.794634 0.000000 2.670761 5.392735 0.992566 4.366999 4.946879 3.807299 2.621163 3.247277 2.004176 3.424297 4.355404 4.888789 4.490917 3.329617 6.288103 3.840490 5.546622 2.865754 5.311095 6.989822 6.782959 6.440892 0.000000 5.723859 2.048536 7.093249 3.900014 8.323551 8.427727 5.512971 4.145722 6.397300 6.174100 3.335692 4.330139 5.642311 4.339035 4.364722 7.654139 1.099714 7.283480 6.472486 4.207286 5.443620 3.900001 6.568724 0.000000 4.226461 2.138666 5.999155 2.155906 7.872462 7.507555 4.560768 3.152369 5.155935 5.528499 2.929509 4.281733 5.375264 2.845247 4.853713 6.952012 1.098545 5.953236 6.369568 4.702658 5.942616 4.744489 5.640216 1.821978 0.000000 4.412906 2.129959 5.525659 2.999353 7.416643 7.280638 4.368809 3.101383 5.052374 5.205877 2.761749 3.950990 4.999011 3.187710 4.502107 6.619300 1.105222 6.046266 5.943858 4.722863 5.530893 4.096010 4.908184 1.809612 1.800248 0.000000 6.458330 7.333413 5.098860 8.019524 0.994681 2.383396 4.458964 5.709375 5.011795 3.251916 6.015426 5.161922 3.757994 6.805530 6.070940 1.964303 8.461799 4.859232 3.340920 6.796652 5.672097 6.782320 5.449721 9.290698 8.774986 8.336641 0.000000 C11H10O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 228.1140999999999 AuxInfo=1/0/N:15,17,13,12,10,7,8,11,16,9,14,5,6,3,4,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,13.1,15.1/rA:27OOOO1OO1C3C3CC3C3C3C3C3CC3CHHHHHHHHHH/rB:;;;;;;s7;s1s3s7;s7;s2s8;s11;s10s12;s1s4s8;s12;s5s6s10;s2;s9;s13;s15;s15;s15;s3;s17;s17;s17;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6232837 0.4200817 0.2630869 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= 7503 NPrTT= 39168 LenC2= 6830 LenP2D= 23000. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 2.75D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 186 186 186 186 186 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -875.114190540709 -874.913234228505 0.200956312203 -875.316087069103 -0.402852840597 -875.340086565680 -0.023999496578 -875.461591324665 -0.121504758985 -875.469187691960 -0.007596367295 -875.469936252438 -0.000748560478 -875.470075856165 -0.000139603726 -875.470103241732 -0.000027385567 -875.470107026693 -0.000003784961 -875.470159923731 -0.000052897038 -875.470159658415 0.000000265316 -875.470160204594 -0.000000546179 -875.470160268671 -0.000000064077 -875.470160302479 -0.000000033808 -875.470160303927 -0.000000001447 -875.470160304058 -0.000000000131 -875.470160304088 -0.000000000030 -875.470160304101 -0.000000000014 -875.470160304 19 8.716104800839e+02 -4.492555691376e+03 1.524245912910e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=168242921. IVT= 129496 IEndB= 129496 NGot= 402653184 MDV= 237894104 LenX= 237894104 LenY= 237857563 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= 18145 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 402652720 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=168121573. 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 9.45D-15 1.19D-09 XBig12= 5.53D+02 1.64D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 9.45D-15 1.19D-09 XBig12= 2.48D+02 2.90D+00. 81 vectors produced by pass 2 Test12= 9.45D-15 1.19D-09 XBig12= 1.19D+00 1.32D-01. 81 vectors produced by pass 3 Test12= 9.45D-15 1.19D-09 XBig12= 6.79D-04 2.38D-03. 65 vectors produced by pass 4 Test12= 9.45D-15 1.19D-09 XBig12= 1.29D-07 3.06D-05. 14 vectors produced by pass 5 Test12= 9.45D-15 1.19D-09 XBig12= 1.18D-11 3.22D-07. 2 vectors produced by pass 6 Test12= 9.45D-15 1.19D-09 XBig12= 2.19D-15 2.75D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 405 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 145.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 203.099 1.557 158.163 0.635 3.059 74.859 426.955 12.097 315.187 -4.859 14.678 122.393 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1583.700S 2017-09-13T10:03:17.000+02:00 -18.82411 -18.82235 -18.81097 -18.79261 -18.77744 -18.77436 -10.05237 -10.04714 -10.02773 -10.01159 -9.95896 -9.95843 -9.95762 -9.95411 -9.94908 -9.94144 -9.90873 -1.02783 -1.02364 -0.99986 -0.97570 -0.94741 -0.93735 -0.82422 -0.75092 -0.73711 -0.67614 -0.67251 -0.63975 -0.60881 -0.59648 -0.55294 -0.53436 -0.51123 -0.48948 -0.48021 -0.45876 -0.45532 -0.43698 -0.42853 -0.42187 -0.41147 -0.40946 -0.39216 -0.38746 -0.38585 -0.38000 -0.36666 -0.35190 -0.34774 -0.34538 -0.33106 -0.32014 -0.31287 -0.29508 -0.28690 -0.27701 -0.26439 -0.25785 -0.24379 -0.23904 -0.22865 -0.10796 -0.10362 -0.03759 0.00168 0.01678 0.02916 0.03581 0.05313 0.07909 0.08806 0.09226 0.09820 0.11327 0.12420 0.13432 0.14440 0.14740 0.15461 0.15676 0.16978 0.17189 0.17501 0.18329 0.19266 0.19817 0.20700 0.21835 0.22859 0.23642 0.24618 0.25423 0.25551 0.26457 0.27382 0.27904 0.28210 0.29748 0.29942 0.32051 0.32731 0.34384 0.34881 0.35574 0.36191 0.36928 0.38280 0.38895 0.39458 0.40131 0.40969 0.42926 0.43710 0.44809 0.45734 0.46120 0.47602 0.49604 0.49891 0.53468 0.55633 0.56464 0.59164 0.60391 0.61801 0.62857 0.63887 0.67022 0.69489 0.70286 0.72133 0.72856 0.75146 0.77286 0.78266 0.78841 0.81375 0.81837 0.83601 0.84880 0.85454 0.87261 0.88048 0.89270 0.90609 0.91237 0.94967 0.96086 0.99675 1.02212 1.02985 1.03603 1.05987 1.06952 1.08931 1.09891 1.12053 1.13652 1.15451 1.16393 1.17681 1.20318 1.21492 1.29076 1.33989 1.37844 1.55581 1.62482 1.69531 1.71626 1.73937 1.78908 22.23205 22.46587 22.48435 22.50379 22.52650 22.56972 22.58960 22.62506 22.67076 22.71017 22.79282 41.44070 41.47100 41.50668 41.52778 41.54117 41.54995 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O O O O O O C C C C C C C C C C C H H H H H H H H H H -0.210658 -0.250103 -0.365182 -0.226258 -0.440573 -0.231713 0.140198 -0.058434 -0.191340 0.169264 0.069512 0.415328 -0.549919 0.173467 -0.791916 0.088236 -0.520205 0.287817 0.288067 0.249462 0.223090 0.242092 0.352762 0.233474 0.293512 0.220093 0.389924 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O O O O O C C C C C C C C C C C -0.210658 -0.250103 -0.012420 -0.226258 -0.050648 -0.231713 0.140198 -0.058434 0.096477 0.169264 0.069512 0.415328 -0.261852 0.173467 -0.077272 0.088236 0.226874 0.00000 3.18642600e-01 2.21662420e+00 8.10809589e-01 2.03099382e+02 1.55650233e+00 1.58162510e+02 6.35404739e-01 3.05948418e+00 7.48591831e+01 -5.9288 -2.7842 -0.0004 0.0002 0.0007 2.9701 51.5761 57.4367 79.9783 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 51.5559 57.4294 79.9779 99.2523 116.3953 131.6327 132.4939 145.4132 155.7880 213.2762 225.7156 254.3614 279.1265 308.1289 329.0616 331.3271 356.2502 396.6443 449.8427 453.4222 471.4586 507.8681 557.2344 587.4674 595.0397 620.6992 642.3864 680.9708 689.3286 714.1257 737.9046 781.3130 830.7501 867.3559 883.8382 933.8056 934.6699 981.5543 1004.0757 1033.7344 1050.8965 1054.5909 1100.2480 1116.1771 1159.1645 1197.7078 1232.1037 1242.4134 1255.6676 1267.9066 1326.6500 1372.7033 1377.6988 1402.4623 1410.6721 1434.4628 1452.9588 1455.8784 1467.9418 1473.0067 1483.5649 1576.3212 1614.7815 1641.6101 1679.6881 2989.8379 2998.0733 3068.5644 3100.6875 3113.9055 3139.5966 3152.1274 3171.8154 3531.6480 3538.5822 7.4886 4.0434 7.6221 1.5385 5.3085 6.3504 1.3646 2.7022 2.5419 3.9650 3.5719 3.4795 4.3923 3.1834 7.1639 1.8573 4.2374 4.7877 5.7587 5.7682 5.4373 3.9160 5.6226 4.1088 1.7531 4.3076 4.2519 6.3486 6.2995 5.7875 8.3847 7.2047 7.4210 6.8103 9.4191 1.6262 4.4372 4.7758 2.1517 3.2399 2.6291 1.7420 2.7062 1.2489 1.3853 1.5645 2.6719 1.6427 1.6567 2.6162 3.6354 3.2761 1.4131 1.4354 3.0320 1.6845 1.0515 1.0472 1.0569 1.5390 1.7101 9.7048 7.1872 8.8678 11.8714 1.0368 1.0328 1.0965 1.1007 1.0996 1.0874 1.1065 1.0921 1.0642 1.0660 0.0117 0.0079 0.0287 0.0089 0.0424 0.0648 0.0141 0.0337 0.0363 0.1063 0.1072 0.1326 0.2016 0.1781 0.4570 0.1201 0.3169 0.4438 0.6866 0.6987 0.7121 0.5951 1.0286 0.8355 0.3657 0.9778 1.0338 1.7346 1.7636 1.7389 2.6899 2.5913 3.0175 3.0186 4.3351 0.8355 2.2839 2.7110 1.2781 2.0398 1.7107 1.1415 1.9301 0.9167 1.0967 1.3223 2.3898 1.4940 1.5390 2.4780 3.7697 3.6371 1.5802 1.6634 3.5549 2.0422 1.3079 1.3077 1.3418 1.9675 2.2177 14.2078 11.0417 14.0802 19.7337 5.4608 5.4696 6.0834 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