Gaussian 09 GINC-KIMIK2158 CBGUSER 000112055 EM64L-G09RevD.01 9-Aug-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 168.10519999999997 0 1 AuxInfo=1/0/N:13,12,10,11,8,5,6,4,9,7,3,2,1/CRV:4.3,5.3,9.3,10.3,11.1,12.1/rA:27OO1O1CCCC3C3C3CC3CCHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s2s4;s5;s1s3s6;;s8s10;s10;s12;s4;s5;s5;s6;s6;s8;s10;s10;s11;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14171.inp" -scrdir="/scratch/" chk=000112055.chk nprocshared=12 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000112055 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 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 4 4 4 4 5 5 5 6 6 6 8 8 10 10 10 10 11 12 12 12 13 13 13 7 9 7 9 5 6 7 14 8 15 16 9 17 18 11 19 11 12 20 21 22 13 23 24 25 26 27 1.3615 1.36 1.2214 1.2213 1.5185 1.5151 1.5003 1.0975 1.5 1.0973 1.0979 1.4923 1.0945 1.0935 1.3411 1.0873 1.5009 1.5288 1.0967 1.0968 1.0873 1.5208 1.0968 1.0969 1.0948 1.0947 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A47 A48 A49 7 5 5 5 6 6 7 4 4 4 8 8 15 4 4 4 9 9 17 1 1 2 5 5 11 1 1 3 11 11 11 12 12 20 8 8 10 10 10 10 13 13 23 12 12 12 25 25 26 1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 9 6 7 14 7 14 14 8 15 16 15 16 16 9 17 18 17 18 18 2 4 4 11 19 19 3 6 6 12 20 21 20 21 21 10 22 22 13 23 24 23 24 24 25 26 27 26 27 27 111.2069 112.7054 111.956 111.2564 103.2641 109.9343 107.3242 111.3969 109.6974 110.4247 108.1558 111.1731 105.8069 103.6245 113.2131 111.1992 108.184 110.2568 110.1297 124.4539 109.5469 125.9611 123.7717 116.7934 119.4325 124.749 109.7743 125.4338 111.2514 108.3736 110.8373 109.7762 109.6479 106.8437 123.7687 119.4215 116.8076 111.4375 110.0025 110.1272 109.1119 109.01 107.041 111.0013 110.999 110.2595 108.3201 108.0791 108.0757 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D60 D61 D62 D63 D64 D65 D66 D67 D68 9 9 7 7 6 6 6 7 7 7 14 14 14 5 5 5 7 7 7 14 14 14 5 5 6 6 14 14 4 4 15 15 16 16 4 4 17 17 18 18 5 5 19 19 12 12 20 20 21 21 11 11 11 20 20 20 21 21 21 10 10 10 23 23 23 24 24 24 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 7 7 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 2 4 3 6 8 15 16 8 15 16 8 15 16 9 17 18 9 17 18 9 17 18 1 2 1 2 1 2 11 19 11 19 11 19 1 3 1 3 1 3 10 22 10 22 8 22 8 22 8 22 13 23 24 13 23 24 13 23 24 25 26 27 25 26 27 25 26 27 -176.3608 5.7692 -177.2236 5.0524 63.8664 -176.4147 -60.1799 179.769 -60.5121 55.7228 -60.1433 59.5756 175.8104 136.5569 19.5987 -105.0109 15.5563 -101.4019 133.9885 -98.7071 144.3348 19.7252 -135.1848 46.9851 -13.677 168.4929 102.4565 -75.3736 -119.3612 61.2116 120.0107 -59.4166 4.261 -175.1662 -13.3258 168.9695 107.1051 -70.5997 -132.4079 49.8873 -179.4839 -0.0369 -0.071 179.376 -119.1287 61.411 120.0937 -59.3667 3.1502 -176.3102 -178.9007 59.9506 -57.7959 -58.951 179.9003 62.1538 58.1351 -63.0136 179.2399 60.2625 -60.268 -179.9999 -178.0707 61.3988 -58.333 -61.4922 177.9774 58.2455 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 154 162 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= 5671 NPrTT= 28756 LenC2= 5116 LenP2D= 17280. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 2.35D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 154 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00027 0.00297 0.00383 0.00494 0.00550 0.00770 0.01388 0.01623 0.01681 0.02284 0.02910 0.03378 0.03605 0.04112 0.04276 0.04319 0.04570 0.04897 0.05002 0.05481 0.05562 0.05599 0.05626 0.05689 0.06414 0.08348 0.08783 0.09285 0.09429 0.10726 0.12199 0.12837 0.12922 0.14911 0.15970 0.15995 0.16003 0.16008 0.16103 0.19934 0.20287 0.21817 0.21958 0.22075 0.22173 0.22343 0.24090 0.25626 0.27494 0.29616 0.30323 0.31126 0.31271 0.31929 0.32393 0.33508 0.33942 0.33956 0.34021 0.34034 0.34040 0.34061 0.34131 0.34272 0.34286 0.34312 0.34407 0.34457 0.35115 0.35182 0.36281 0.42414 0.58015 0.93839 0.94406 RFO step: Lambda=-1.97668136D-08. 1 2 0.00107091 0.00000058 0.00000072 0.00000059 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 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 A47 A48 A49 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 D60 D61 D62 D63 D64 D65 D66 D67 D68 2.72888 2.73772 2.33017 2.32739 2.95107 2.91668 2.89856 2.09135 2.85943 2.09277 2.09222 2.88459 2.08782 2.08404 2.56881 2.08278 2.85891 2.93656 2.09907 2.09338 2.08480 2.91666 2.09356 2.09529 2.09070 2.09047 2.08832 1.91863 2.00621 1.92865 1.88245 1.83305 1.94153 1.86744 1.95283 1.87561 1.90833 1.93230 1.92346 1.86877 1.85426 1.95849 1.98708 1.90389 1.90096 1.85795 2.11624 1.91415 2.25267 2.17794 2.02878 2.07646 2.11218 1.90400 2.26699 1.97112 1.91043 1.92016 1.88601 1.91180 1.86076 2.18879 2.07125 2.02313 1.96226 1.90390 1.90505 1.91812 1.91370 1.85782 1.93788 1.93831 1.94304 1.87886 1.88175 1.88131 -3.12008 0.00620 -3.13054 0.01670 1.14442 -3.01410 -0.99149 -3.06820 -0.94353 1.07908 -1.03248 1.09219 3.11480 2.15781 0.07857 -2.03329 0.03447 -2.04477 2.12656 -1.97978 2.22416 0.11231 -2.19903 0.92570 -0.02583 3.09891 2.03915 -1.11930 -2.06039 1.08516 2.13105 -1.00659 0.06685 -3.07078 -0.03236 3.11554 2.08231 -1.05297 -2.17961 0.96829 -3.13844 -0.00067 -0.00091 3.13686 -2.13063 1.01469 2.05058 -1.08728 0.01139 -3.12648 -3.09533 1.05554 -0.96782 -0.97946 -3.11178 1.14805 1.04118 -1.09113 -3.11449 1.05004 -1.03991 -3.13640 -3.10891 1.08433 -1.01216 -1.07255 3.12068 1.02420 0.00006 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00004 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00000 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 0.00001 -0.00002 0.00000 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00031 -0.00016 -0.00007 0.00002 0.00001 0.00004 -0.00012 -0.00002 0.00002 0.00000 -0.00001 -0.00005 -0.00004 0.00001 0.00000 -0.00001 -0.00001 0.00005 -0.00004 -0.00001 -0.00002 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00004 -0.00008 0.00000 0.00001 0.00003 0.00000 0.00004 0.00005 0.00011 -0.00001 -0.00013 0.00003 -0.00005 -0.00001 0.00017 -0.00019 0.00005 -0.00006 0.00004 -0.00007 -0.00005 0.00012 -0.00003 0.00002 0.00002 0.00006 0.00007 -0.00013 -0.00010 0.00001 0.00004 0.00002 -0.00001 0.00006 -0.00002 -0.00001 0.00003 0.00001 -0.00004 0.00002 0.00000 -0.00001 0.00002 0.00002 0.00001 0.00000 0.00001 -0.00002 -0.00002 0.00015 0.00013 -0.00052 -0.00042 -0.00038 -0.00044 -0.00044 -0.00039 -0.00045 -0.00045 -0.00034 -0.00039 -0.00040 -0.00047 -0.00062 -0.00065 -0.00044 -0.00059 -0.00063 -0.00051 -0.00066 -0.00070 0.00028 0.00026 0.00021 0.00018 0.00024 0.00022 -0.00085 -0.00077 -0.00093 -0.00085 -0.00080 -0.00073 0.00054 0.00065 0.00076 0.00087 0.00081 0.00091 -0.00012 0.00019 -0.00020 0.00012 0.00161 0.00130 0.00165 0.00134 0.00155 0.00124 0.00002 0.00005 0.00003 -0.00002 0.00000 -0.00002 0.00005 0.00008 0.00006 -0.00004 -0.00007 -0.00006 -0.00008 -0.00012 -0.00010 -0.00006 -0.00010 -0.00008 0.00008 0.00000 0.00001 0.00002 0.00000 -0.00005 -0.00005 0.00001 -0.00001 0.00003 0.00000 0.00002 0.00000 0.00001 0.00001 -0.00001 0.00005 -0.00003 0.00000 0.00000 0.00000 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00006 0.00004 -0.00005 0.00004 0.00000 -0.00002 0.00000 0.00000 -0.00017 0.00007 0.00007 0.00007 -0.00003 -0.00003 0.00004 -0.00001 0.00003 -0.00002 -0.00001 0.00000 0.00003 -0.00002 0.00004 -0.00004 -0.00004 0.00005 -0.00002 0.00001 -0.00004 0.00003 0.00001 0.00000 0.00000 0.00003 -0.00002 -0.00001 0.00000 0.00000 -0.00003 -0.00002 0.00001 0.00002 0.00002 -0.00013 -0.00017 0.00018 0.00011 0.00004 0.00003 0.00002 0.00002 0.00000 -0.00001 0.00008 0.00007 0.00006 -0.00012 -0.00011 0.00001 -0.00009 -0.00009 0.00003 -0.00016 -0.00015 -0.00003 0.00022 0.00017 0.00016 0.00012 0.00019 0.00014 0.00021 0.00009 0.00025 0.00014 0.00027 0.00015 0.00000 -0.00008 -0.00016 -0.00024 -0.00013 -0.00021 -0.00025 -0.00017 -0.00013 -0.00005 0.00063 0.00055 0.00056 0.00049 0.00059 0.00052 -0.00017 -0.00014 -0.00016 -0.00016 -0.00013 -0.00015 -0.00013 -0.00010 -0.00012 0.00026 0.00027 0.00028 0.00025 0.00025 0.00026 0.00023 0.00023 0.00024 0.00038 -0.00016 -0.00006 0.00004 0.00000 -0.00001 -0.00017 -0.00001 0.00001 0.00003 0.00000 -0.00003 -0.00004 0.00002 0.00001 -0.00002 0.00004 0.00002 -0.00003 -0.00002 -0.00003 0.00003 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 -0.00011 -0.00013 0.00000 0.00001 0.00004 0.00000 0.00009 0.00009 0.00005 0.00003 -0.00013 0.00000 -0.00005 0.00000 0.00000 -0.00012 0.00012 0.00001 0.00001 -0.00010 -0.00001 0.00011 0.00000 0.00000 0.00000 0.00006 0.00010 -0.00015 -0.00006 -0.00003 0.00000 0.00007 -0.00004 0.00007 -0.00006 0.00002 0.00004 0.00001 -0.00004 0.00005 -0.00003 -0.00002 0.00003 0.00002 -0.00002 -0.00002 0.00002 0.00000 0.00000 0.00002 -0.00004 -0.00034 -0.00032 -0.00034 -0.00041 -0.00042 -0.00037 -0.00044 -0.00046 -0.00025 -0.00032 -0.00034 -0.00058 -0.00073 -0.00065 -0.00054 -0.00068 -0.00060 -0.00067 -0.00081 -0.00073 0.00050 0.00043 0.00037 0.00030 0.00043 0.00036 -0.00064 -0.00068 -0.00068 -0.00072 -0.00053 -0.00057 0.00054 0.00057 0.00060 0.00063 0.00068 0.00071 -0.00037 0.00002 -0.00033 0.00006 0.00223 0.00185 0.00221 0.00183 0.00214 0.00176 -0.00015 -0.00010 -0.00014 -0.00018 -0.00013 -0.00016 -0.00008 -0.00002 -0.00006 0.00022 0.00020 0.00022 0.00016 0.00014 0.00016 0.00017 0.00014 0.00016 2.72926 2.73755 2.33012 2.32743 2.95107 2.91667 2.89839 2.09134 2.85944 2.09280 2.09222 2.88456 2.08778 2.08406 2.56882 2.08276 2.85895 2.93658 2.09903 2.09336 2.08478 2.91669 2.09355 2.09527 2.09069 2.09047 2.08833 1.91852 2.00608 1.92865 1.88247 1.83308 1.94153 1.86754 1.95292 1.87566 1.90836 1.93217 1.92347 1.86872 1.85426 1.95849 1.98696 1.90401 1.90097 1.85796 2.11614 1.91414 2.25278 2.17794 2.02878 2.07646 2.11224 1.90409 2.26683 1.97106 1.91040 1.92016 1.88608 1.91176 1.86083 2.18873 2.07127 2.02317 1.96227 1.90386 1.90511 1.91809 1.91368 1.85784 1.93790 1.93830 1.94302 1.87889 1.88175 1.88131 -3.12006 0.00616 -3.13089 0.01638 1.14408 -3.01450 -0.99191 -3.06857 -0.94397 1.07862 -1.03274 1.09187 3.11446 2.15723 0.07784 -2.03393 0.03394 -2.04545 2.12596 -1.98045 2.22335 0.11158 -2.19853 0.92613 -0.02546 3.09921 2.03958 -1.11894 -2.06103 1.08448 2.13037 -1.00730 0.06631 -3.07136 -0.03183 3.11610 2.08291 -1.05234 -2.17894 0.96899 -3.13881 -0.00065 -0.00124 3.13692 -2.12839 1.01655 2.05279 -1.08546 0.01353 -3.12472 -3.09548 1.05544 -0.96796 -0.97964 -3.11190 1.14788 1.04111 -1.09116 -3.11456 1.05026 -1.03971 -3.13618 -3.10874 1.08446 -1.01200 -1.07239 3.12082 1.02436 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000061 0.000008 0.003512 0.001071 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.578155e-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 R20 R21 R22 R23 R24 R25 R26 R27 1 1 2 3 4 4 4 4 5 5 5 6 6 6 8 8 10 10 10 10 11 12 12 12 13 13 13 7 9 7 9 5 6 7 14 8 15 16 9 17 18 11 19 11 12 20 21 22 13 23 24 25 26 27 1.4441 1.4487 1.2331 1.2316 1.5616 1.5434 1.5338 1.1067 1.5131 1.1074 1.1072 1.5265 1.1048 1.1028 1.3594 1.1022 1.5129 1.554 1.1108 1.1078 1.1032 1.5434 1.1079 1.1088 1.1064 1.1062 1.1051 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A47 A48 A49 7 5 5 5 6 6 7 4 4 4 8 8 15 4 4 4 9 9 17 1 1 2 5 5 11 1 1 3 11 11 11 12 12 20 8 8 10 10 10 10 13 13 23 12 12 12 25 25 26 1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 9 6 7 14 7 14 14 8 15 16 15 16 16 9 17 18 17 18 18 2 4 4 11 19 19 3 6 6 12 20 21 20 21 21 10 22 22 13 23 24 23 24 24 25 26 27 26 27 27 109.9294 114.9472 110.5034 107.8567 105.0258 111.2415 106.9966 111.8892 107.4647 109.3391 110.7127 110.2064 107.0727 106.2413 112.213 113.8516 109.0851 108.9169 106.4528 121.2518 109.6725 129.0687 124.7867 116.2407 118.9722 121.0192 109.0909 129.8889 112.9371 109.4594 110.0171 108.0605 109.538 106.6138 125.4085 118.6742 115.917 112.4292 109.0853 109.1516 109.9001 109.6469 106.4451 111.0324 111.057 111.328 107.6509 107.8163 107.7912 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D59 D60 D61 D62 D63 D64 D65 D66 D67 9 9 7 7 6 6 6 7 7 7 14 14 14 5 5 5 7 7 7 14 14 14 5 5 6 6 14 14 4 4 15 15 16 16 4 4 17 17 18 18 5 5 19 19 12 12 20 20 21 21 11 11 11 20 20 20 21 21 21 10 10 10 23 23 23 24 24 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 7 7 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 2 4 3 6 8 15 16 8 15 16 8 15 16 9 17 18 9 17 18 9 17 18 1 2 1 2 1 2 11 19 11 19 11 19 1 3 1 3 1 3 10 22 10 22 8 22 8 22 8 22 13 23 24 13 23 24 13 23 24 25 26 27 25 26 27 25 26 -178.7674 0.3554 -179.3669 0.9566 65.5702 -172.6951 -56.8081 -175.7948 -54.06 61.8269 -59.1569 62.5779 178.4648 123.6336 4.5017 -116.4987 1.9752 -117.1567 121.8429 -113.4331 127.435 6.4346 -125.9953 53.0388 -1.4797 177.5544 116.8347 -64.1312 -118.0517 62.1751 122.1 -57.6731 3.8302 -175.943 -1.8542 178.5072 119.3077 -60.3309 -124.8827 55.4787 -179.8196 -0.0384 -0.0521 179.7291 -122.0759 58.1376 117.4897 -62.2968 0.6527 -179.1339 -177.3494 60.478 -55.452 -56.119 -178.2916 65.7783 59.6553 -62.5173 -178.4473 60.1628 -59.5825 -179.7022 -178.1273 62.1274 -57.9923 -61.4527 178.802 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 168.10519999999997 AuxInfo=1/0/N:13,12,10,11,8,5,6,4,9,7,3,2,1/CRV:4.3,5.3,9.3,10.3,11.1,12.1/rA:27OO1O1CCCC3C3C3CC3CCHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s2s4;s5;s1s3s6;;s8s10;s10;s12;s4;s5;s5;s6;s6;s8;s10;s10;s11;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.286324 0.000000 2.287977 4.525735 0.000000 2.339144 2.427979 3.546048 0.000000 3.544289 2.969726 4.756618 1.518487 0.000000 2.334526 3.548172 2.414956 1.515082 2.525338 0.000000 1.361521 1.221425 3.414455 1.500318 2.502076 2.364214 0.000000 4.722721 4.405814 5.441276 2.493515 1.499966 3.034741 3.830509 0.000000 1.360032 3.412540 1.221322 2.363830 3.609957 1.492323 2.245683 4.435958 0.000000 6.884984 6.867112 7.010084 4.827846 3.908731 4.807793 6.205565 2.507828 6.273517 0.000000 5.554911 5.459844 5.942417 3.553075 2.506989 3.671827 4.829236 1.341125 5.088312 1.500941 0.000000 7.251021 7.677528 6.886515 5.466585 4.831348 5.010156 6.836648 3.558446 6.392202 1.528806 2.500703 0.000000 8.703629 9.106464 8.236957 6.864170 6.229357 6.422995 8.278630 4.854318 7.804579 2.519808 3.850985 1.520760 0.000000 2.921363 2.833002 4.027260 1.097488 2.172246 2.152622 2.106197 2.764719 2.939747 5.058575 3.986454 5.753920 7.028327 0.000000 4.022723 2.765642 5.581612 2.152468 1.097310 3.466907 2.754522 2.116538 4.381155 4.492955 3.191774 5.621285 6.934881 2.504013 0.000000 3.590621 3.146026 4.757733 2.162089 1.097855 2.786419 2.728822 2.155167 3.683830 4.144476 2.644769 4.947035 6.409790 3.080806 1.750909 0.000000 2.960505 4.090029 2.801015 2.191037 2.594866 1.094509 2.995407 2.949170 2.108180 4.355600 3.195411 4.425047 5.898603 3.024587 3.658326 2.488782 0.000000 3.145671 4.377552 2.716346 2.165533 3.158281 1.093538 3.213072 3.232330 2.133748 4.692399 3.838553 4.743520 6.025991 2.311588 4.071763 3.626868 1.793762 0.000000 5.173187 4.781765 5.872578 2.844575 2.214158 3.485200 4.244205 1.087308 4.882287 2.726349 2.100948 3.822592 4.906535 2.676966 2.537266 3.109054 3.657151 3.404667 0.000000 7.674033 7.455772 7.930159 5.618617 4.496058 5.717735 6.915000 3.195100 7.157162 1.096693 2.119736 2.162071 2.755408 5.900649 4.927254 4.601104 5.193761 5.709658 3.467617 0.000000 7.126252 7.012256 7.308603 4.931773 4.137722 5.047825 6.378850 2.638725 6.540071 1.096797 2.151037 2.160512 2.747022 4.920697 4.594799 4.626847 4.819587 4.769946 2.395268 1.761471 0.000000 5.499625 5.491570 5.858391 3.817318 2.725596 3.793900 4.878753 2.100848 5.059225 2.215212 1.087327 2.850957 4.259674 4.493549 3.465124 2.401700 3.062496 4.177381 3.064856 2.541129 3.106348 0.000000 6.681991 7.354550 6.100866 5.018850 4.687442 4.367759 6.403094 3.508214 5.704676 2.165062 2.751007 1.096844 2.146638 5.239505 5.575253 4.902999 3.888816 3.933543 3.686744 3.070924 2.515665 3.182146 0.000000 7.277654 7.792011 6.846845 5.708047 5.018755 5.140815 6.951105 3.953626 6.416809 2.166659 2.736015 1.096864 2.145347 6.180449 5.863382 4.891947 4.358325 5.043868 4.466126 2.513744 3.070957 2.645000 1.763893 0.000000 9.367676 9.593324 9.050605 7.472905 6.649204 7.153945 8.854802 5.277962 8.553780 2.781524 4.165613 2.168996 1.094757 7.688208 7.262603 6.748360 6.564554 6.868806 5.389276 2.565277 3.106118 4.468955 3.065768 2.502593 0.000000 8.911246 9.241080 8.497519 6.958943 6.402995 6.617963 8.430338 4.952723 8.031088 2.781512 4.177003 2.168928 1.094705 6.951124 7.032519 6.758064 6.261768 6.096058 4.761024 3.117578 2.556155 4.809719 2.503450 3.064762 1.774900 0.000000 9.120968 9.753216 8.387945 7.460642 6.960692 6.819492 8.843182 5.662468 8.108711 3.470718 4.653411 2.159477 1.094492 7.657486 7.754907 7.082364 6.250241 6.365130 5.759999 3.758292 3.751562 4.937949 2.472566 2.470461 1.772027 1.771947 0.000000 1.4629271 0.3183547 0.2685419 -9.94656 -9.93534 -9.92017 -9.91026 -9.90911 -9.90053 -9.89714 -9.88408 -1.09950 -1.00878 -0.98060 -0.79721 -0.74953 -0.71533 -0.68191 -0.65624 -0.62086 -0.58383 -0.53542 -0.53236 -0.51477 -0.49095 -0.44764 -0.44201 -0.42681 -0.41727 -0.41320 -0.41059 -0.39639 -0.38488 -0.37740 -0.36872 -0.35618 -0.34958 -0.33933 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4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 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 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0.51554 0.27155 0.51554 0.26166 -5.3387 -0.7324 -1.0807 5.4960 -95.3954 -91.7773 -72.0471 -1.9714 -3.7443 0.2780 -8.9888 -5.3707 14.3595 -1.9714 -3.7443 0.2780 -34.4299 -17.9203 -0.0883 -22.3840 -1.4446 -5.9714 20.9271 -1.4139 -3.5384 -1.0802 -4441.8639 -969.8183 -148.2470 59.5388 -62.3066 -23.8846 -0.3383 -3.8756 3.0284 -968.9488 -697.2560 -164.0539 0.0405 -9.2429 16.3118 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 0 168.10519999999997 AuxInfo=1/0/N:13,12,10,11,8,5,6,4,9,7,3,2,1/CRV:4.3,5.3,9.3,10.3,11.1,12.1/rA:27OO1O1CCCC3C3C3CC3CCHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s2s4;s5;s1s3s6;;s8s10;s10;s12;s4;s5;s5;s6;s6;s8;s10;s10;s11;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.335245 0.000000 2.335516 4.623137 0.000000 2.435018 2.501445 3.666043 0.000000 3.593843 3.088711 4.805392 1.561637 0.000000 2.423943 3.652462 2.501638 1.543440 2.618045 0.000000 1.444059 1.233075 3.529386 1.533850 2.543499 2.441807 0.000000 4.832320 4.512850 5.582545 2.547590 1.513144 3.164628 3.892370 0.000000 1.448738 3.532850 1.231600 2.455636 3.655574 1.526459 2.368620 4.541502 0.000000 7.034846 7.034943 7.170321 4.914612 3.966665 4.966594 6.323540 2.553375 6.392660 0.000000 5.663170 5.627079 6.031304 3.620727 2.546462 3.811546 4.930823 1.359355 5.160481 1.512867 0.000000 7.476766 7.919349 7.113188 5.612092 4.943358 5.226733 7.034163 3.661270 6.569509 1.553961 2.556556 0.000000 8.974236 9.363813 8.537279 7.041819 6.365244 6.673688 8.502268 4.981995 8.036418 2.574330 3.926059 1.543431 0.000000 3.124153 2.844834 4.325539 1.106697 2.173335 2.201065 2.137728 2.764275 3.168176 5.093977 4.000478 5.861629 7.171861 0.000000 4.003855 2.782353 5.600564 2.168689 1.107446 3.533285 2.703594 2.168269 4.400911 4.602081 3.276105 5.772453 7.112860 2.487668 0.000000 3.569003 3.344247 4.652705 2.193088 1.107155 2.846359 2.795895 2.161642 3.619105 4.185493 2.673192 5.026283 6.509880 3.089218 1.781057 0.000000 3.152895 4.347496 2.859292 2.211826 2.650806 1.104824 3.191826 2.934126 2.157213 4.324140 3.189017 4.433518 5.926637 2.995372 3.719224 2.580724 0.000000 3.186807 4.412841 2.830777 2.230476 3.362867 1.102827 3.238298 3.547556 2.153560 5.069517 4.173774 5.174788 6.498054 2.393194 4.245839 3.785042 1.768345 0.000000 5.326609 4.836412 6.121680 2.899973 2.231390 3.622002 4.290671 1.102157 5.059161 2.782797 2.124625 3.945195 5.060384 2.671690 2.584073 3.127945 3.619581 3.734601 0.000000 7.817475 7.641665 8.067283 5.720366 4.564940 5.895600 7.041951 3.244585 7.271510 1.110778 2.154587 2.172299 2.767135 5.943127 5.047283 4.664407 5.212082 6.100196 3.515412 0.000000 7.292660 7.142531 7.529157 5.007999 4.193035 5.189867 6.476727 2.680538 6.691578 1.107767 2.159454 2.189370 2.817292 4.942228 4.707979 4.670252 4.748027 5.128959 2.445288 1.778935 0.000000 5.558326 5.697381 5.825908 3.879050 2.765684 3.911339 4.989241 2.122297 5.052419 2.228197 1.103231 2.880431 4.308640 4.512793 3.549184 2.426313 3.091872 4.465939 3.098733 2.590161 3.125763 0.000000 6.948928 7.606117 6.392317 5.176445 4.815076 4.589289 6.622537 3.624946 5.922330 2.183570 2.806913 1.107862 2.184853 5.368367 5.737146 4.991500 3.872369 4.363395 3.827506 3.087372 2.531030 3.208282 0.000000 7.442217 8.023998 6.965738 5.819722 5.094946 5.324812 7.123180 4.023263 6.517022 2.185111 2.769422 1.108779 2.182280 6.259512 5.974217 4.933573 4.377350 5.429754 4.558891 2.534111 3.099828 2.644282 1.775457 0.000000 9.600039 9.834218 9.298077 7.634975 6.765707 7.395163 9.054475 5.388150 8.750436 2.841079 4.234261 2.198154 1.106352 7.811491 7.422350 6.833529 6.604209 7.336903 5.522927 2.577830 3.187821 4.515889 3.110149 2.545089 0.000000 9.224361 9.495773 8.879800 7.155753 6.556892 6.885157 8.666073 5.095250 8.319027 2.836827 4.258631 2.198373 1.106230 7.114138 7.231271 6.877154 6.283176 6.586164 4.930829 3.121345 2.628658 4.870708 2.553132 3.108847 1.786046 0.000000 9.432542 10.049677 8.727751 7.667233 7.122726 7.098468 9.108188 5.814074 8.373396 3.538781 4.749124 2.200934 1.105093 7.836156 7.953426 7.204454 6.308469 6.853047 5.939035 3.787899 3.829404 5.003739 2.530195 2.531102 1.787011 1.786626 0.000000 1.4125841 0.3003854 0.2550949 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= 155 155 155 155 155 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 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= 5671 NPrTT= 28756 LenC2= 5084 LenP2D= 17073. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 2.36D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 154 154 155 155 155 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -613.935494140242 -613.751488509484 0.184005630758 -614.193159837844 -0.441671328360 -614.280775565356 -0.087615727512 -614.301338399336 -0.020562833980 -614.326866957326 -0.025528557989 -614.327691610160 -0.000824652834 -614.327714000596 -0.000022390436 -614.327720855266 -0.000006854670 -614.327750584346 -0.000029729079 -614.327748587299 0.000001997047 -614.327751044921 -0.000002457622 -614.327751029150 0.000000015771 -614.327751075347 -0.000000046197 -614.327751077743 -0.000000002396 -614.327751077934 -0.000000000191 -614.327751077952 -0.000000000018 -614.327751077967 -0.000000000015 -614.327751078 18 6.124071743758e+02 -2.964934104740e+03 9.725202727310e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81001741. IVT= 96340 IEndB= 96340 NGot= 2818572288 MDV= 2739580308 LenX= 2739580308 LenY= 2739554903 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.10040963e+00 -2.88133369e-01 -4.25166593e-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 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.059567744 0.006202095 0.015907342 0.018606419 -0.018845868 0.006883970 0.017158426 0.023073803 0.003187644 -0.009819335 0.001611763 0.003564826 -0.006481206 -0.015721648 -0.003774651 -0.008186469 0.000168868 -0.013414972 -0.018334625 -0.036356734 -0.014319447 0.009487385 -0.001723224 0.002855467 -0.031817850 0.035727322 -0.002822268 0.006629222 -0.000496944 0.004616101 -0.010610659 -0.001049262 -0.003630815 -0.004074901 0.001251470 -0.000230967 -0.003892164 0.004671150 0.000116682 -0.001575826 -0.003958342 -0.005411078 0.005276647 -0.006338606 -0.001145324 -0.000389584 0.002949999 0.005235036 -0.006512162 0.000908550 0.002181616 -0.004584773 0.007678089 0.002052483 -0.001161718 -0.001595601 -0.009063789 -0.007936163 -0.003431579 0.003647037 0.000461898 -0.001985555 -0.006316835 0.001192484 0.001940523 0.009310503 0.005977142 0.003141094 -0.002442242 0.002544358 0.001399509 0.007064145 -0.005371645 -0.004075851 0.002813879 -0.001852841 -0.001544699 -0.006906865 -0.004299806 0.006399677 0.000042521 0.059567744 0.011898600 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -614.345989569977 -614.346036202208 -0.000046632231 -614.346035876952 0.000000325256 -614.345992734115 0.000043142837 -614.345991639765 0.000001094350 -614.345993027578 -0.000001387813 -614.345993002737 0.000000024841 -614.345993035692 -0.000000032955 -614.345993036663 -0.000000000971 -614.345993036862 -0.000000000198 -614.345993036880 -0.000000000018 -614.345993037 11 6.113723998184e+02 -2.928175865368e+03 9.548873438974e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81001741. IVT= 96340 IEndB= 96340 NGot= 2818572288 MDV= 2739580308 LenX= 2739580308 LenY= 2739554903 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 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 -18.836984 -18.793781 -18.793676 -10.058771 -10.055937 -9.958699 -9.947692 -9.930674 -9.919210 -9.918397 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0.820307 0.832852 0.834998 0.863111 0.869040 0.886582 0.924350 0.934447 0.967096 0.977605 0.988791 1.014719 1.045171 1.058264 1.080516 1.097699 1.102694 1.115330 1.147807 1.156923 1.182876 1.245567 1.351774 1.362253 1.384552 1.408037 1.594075 1.656820 1.680838 22.314852 22.398759 22.440491 22.515578 22.535664 22.605521 22.627559 22.635823 22.651060 22.717494 41.461256 41.499920 41.515249 29.114771 29.116578 29.116439 15.957148 15.955975 15.956964 15.955043 15.957225 15.955673 15.957040 15.957663 15.959172 15.957690 2.470535 2.699974 2.838709 1.476754 1.450545 1.449741 1.580518 1.665174 1.757752 1.647037 1.323390 1.367238 1.312688 1.164196 1.530373 1.379932 1.363147 1.692837 1.491941 1.505769 1.789652 1.405000 1.771152 1.162739 1.313824 1.745111 1.680264 1.356793 1.254300 1.153049 1.386282 1.384915 2.161464 2.280862 2.416393 1.338770 2.227154 2.259377 1.442356 2.021266 1.327223 1.384958 1.241350 1.633068 1.225575 1.260164 1.486097 1.200946 1.325651 1.169806 1.376111 1.440320 1.274350 1.265579 0.934603 1.177351 1.335465 1.179416 1.260419 1.581417 1.685242 1.366943 1.596450 1.581334 1.734134 1.456942 1.301376 1.519266 1.428676 1.800736 1.962399 1.701199 1.349068 1.930164 1.467629 1.388954 1.514870 1.740122 1.663184 1.788845 1.929066 1.898033 1.702695 1.973926 1.801048 2.342186 2.409992 2.278198 1.779776 3.001707 3.149432 2.039633 1.582264 1.875647 2.443599 2.711883 2.146677 2.464632 2.424033 2.395977 2.639274 2.611580 2.635752 2.671608 2.629653 2.905739 2.857003 2.689390 2.939107 2.992193 2.913870 3.043385 3.020549 3.058667 2.662314 2.651624 2.585806 2.594071 3.131226 2.581957 2.683958 2.679640 2.692465 2.658899 2.677677 2.801003 2.890189 2.817056 2.750102 5.077073 5.254053 5.206789 57.407929 57.403943 57.406173 57.411702 57.406526 57.401245 57.388634 57.378162 57.374063 57.394484 105.850481 105.842954 105.842592 6.113723998184D+02 PT1783.200S Wed Aug 9 08:24:30 2017 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 C C C C C C C C C C H H H H H H H H H H H H H H -0.128540 -0.160650 -0.154491 -0.229836 -0.522666 -0.574145 0.172289 -0.196539 0.180316 -0.445644 -0.190722 -0.356172 -0.691046 0.295407 0.251045 0.223614 0.290683 0.276633 0.243784 0.205696 0.205859 0.240685 0.212103 0.204382 0.212237 0.212913 0.222803 0.00000 -9.95870 -9.94769 -9.93067 -9.91921 -9.91840 -9.90858 -9.90497 -9.89148 -1.04669 -1.00244 -0.96171 -0.78411 -0.74360 -0.71028 -0.67551 -0.63927 -0.59958 -0.57350 -0.53506 -0.52552 -0.51126 -0.47317 -0.44289 -0.43559 -0.42418 -0.41830 -0.40361 -0.40012 -0.39508 -0.38346 -0.38028 -0.36747 -0.35519 -0.34791 -0.33793 -0.32973 -0.32240 -0.30751 -0.30295 -0.29458 -0.29385 -0.26820 -0.24578 -0.23112 -0.08990 -0.06641 -0.03600 0.04052 0.07133 0.07389 0.07654 0.08644 0.08945 0.10114 0.10859 0.11104 0.12671 0.13141 0.13869 0.14488 0.15329 0.15693 0.16910 0.17426 0.18905 0.19142 0.19994 0.20002 0.20830 0.21369 0.23275 0.23823 0.24816 0.25707 0.26599 0.27120 0.27728 0.28688 0.30000 0.30919 0.31552 0.31879 0.32843 0.34047 0.34569 0.36416 0.36829 0.37719 0.38694 0.39762 0.40190 0.42127 0.43032 0.45250 0.46351 0.47596 0.47942 0.49158 0.50341 0.52496 0.54099 0.55002 0.56965 0.61290 0.64495 0.66470 0.69129 0.71652 0.74231 0.76616 0.78101 0.82031 0.83285 0.83500 0.86311 0.86904 0.88658 0.92435 0.93445 0.96710 0.97761 0.98879 1.01472 1.04517 1.05826 1.08052 1.09770 1.10269 1.11533 1.14781 1.15692 1.18288 1.24557 1.35177 1.36225 1.38455 1.40804 1.59408 1.65682 1.68084 22.31485 22.39876 22.44049 22.51558 22.53566 22.60552 22.62756 22.63582 22.65106 22.71749 41.46126 41.49992 41.51525 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 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 -18.83698 -18.79378 -18.79368 -10.05877 -10.05594 -9.95870 -9.94769 -9.93067 -9.91921 -9.91840 -9.90858 -9.90497 -9.89148 -1.04669 -1.00244 -0.96171 -0.78411 -0.74360 -0.71028 -0.67551 -0.63927 -0.59958 -0.57350 -0.53506 -0.52552 -0.51126 -0.47317 -0.44289 -0.43559 -0.42418 -0.41830 -0.40361 -0.40012 -0.39508 -0.38346 -0.38028 -0.36747 -0.35519 -0.34791 -0.33793 -0.32973 -0.32240 -0.30751 -0.30295 -0.29458 -0.29385 -0.26820 -0.24578 -0.23112 -0.08990 -0.06641 -0.03600 0.04052 0.07133 0.07389 0.07654 0.08644 0.08945 0.10114 0.10859 0.11104 0.12671 0.13141 0.13869 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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 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 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.13253 0.85909 0.96773 0.88857 1.18796 1.00057 1.19577 0.36740 0.15477 0.44970 1.13256 0.85908 0.98423 0.84794 1.22939 1.10459 1.03478 0.36138 0.25003 0.35801 1.13257 0.85909 0.98542 0.84336 1.26801 1.08388 1.01636 0.39815 0.22747 0.34089 1.17431 0.81411 0.72891 0.58084 0.84518 0.86579 0.92509 0.04508 0.01163 0.18971 1.17429 0.81418 0.72614 0.67533 0.85980 0.90642 0.90213 0.09038 0.19673 0.16582 1.17421 0.81421 0.72680 0.65852 0.88570 0.87829 0.93823 0.13522 0.08524 0.25439 1.17469 0.81383 0.80768 0.27931 0.88126 0.81140 0.72593 0.14207 0.04353 0.15181 1.17445 0.81410 0.75309 0.48511 0.88741 0.78669 0.90931 0.03174 0.22059 0.12312 1.17471 0.81396 0.80976 0.26734 0.85197 0.82877 0.73477 0.13160 0.03325 0.14881 1.17429 0.81422 0.72653 0.64648 0.87517 0.87526 0.91771 0.10430 0.11422 0.18843 1.17450 0.81407 0.75899 0.48726 0.90066 0.76047 0.90647 0.03031 0.22548 0.11639 1.17433 0.81431 0.72663 0.60178 0.86975 0.85945 0.91545 0.07813 0.11287 0.19419 1.17426 0.81437 0.72515 0.68533 0.86749 0.91972 0.91414 0.13529 0.22906 0.21973 0.50964 0.21493 0.50782 0.24190 0.51196 0.26690 0.50276 0.21484 0.50547 0.21881 0.51485 0.25267 0.50904 0.28958 0.51306 0.28333 0.51508 0.25847 0.51363 0.27921 0.51417 0.28676 0.51033 0.27909 0.51080 0.27752 0.51083 0.26782 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 C C C C C C C C C C H H H H H H H H H H H H H H -0.204105 -0.162000 -0.155220 -0.180641 -0.511227 -0.550811 0.168485 -0.185609 0.205083 -0.436617 -0.174607 -0.346894 -0.684557 0.275429 0.250278 0.221145 0.282400 0.275726 0.232474 0.201381 0.203611 0.226444 0.207160 0.199070 0.210580 0.211679 0.221344 0.00000 -2.35167885e+00 -1.83691553e-01 -6.21783128e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.9774 -0.4669 -1.5804 6.2004 -97.5580 -90.4426 -73.2806 -1.6677 -5.0140 -1.7678 -10.4643 -3.3489 13.8132 -1.6677 -5.0140 -1.7678 -61.8554 -10.7952 -4.9172 -23.2302 2.1414 -11.8434 17.0604 -1.5406 -8.8484 -8.0767 -4696.2914 -978.3056 -163.8128 65.4028 -79.6743 -5.0674 -41.0260 -13.6739 -21.4099 -1013.5583 -746.5523 -171.9871 -28.5306 -19.5132 16.7559 0 -614.345993 9.856E-9 1.815E-5 -7.7799287,-2.4898167,10.2697454,-1.239866,-3.7277908,-1.3143144 C01 [X(C10H14O3)] -2.3516789 -0.1836916 -0.6217831 @ 0.000036164 0.000067691 0.000026922 0.000000028 0.000017415 -0.000003696 -0.000007131 0.000021195 -0.000000640 0.000052468 -0.000014218 0.000002503 0.000002766 0.000042217 -0.000004616 0.000002556 0.000020310 0.000011736 -0.000067961 -0.000041635 -0.000032397 -0.000003724 -0.000008606 -0.000008801 0.000002996 -0.000045132 -0.000018392 -0.000025904 0.000015837 -0.000014931 0.000013302 -0.000012918 0.000024583 0.000022129 -0.000011607 0.000001485 -0.000015134 -0.000006031 0.000001769 -0.000005123 0.000004766 0.000001328 -0.000004582 -0.000006743 -0.000003384 0.000004142 -0.000004008 -0.000000844 -0.000001882 -0.000006691 -0.000007779 -0.000008477 0.000000982 -0.000003574 0.000001707 0.000000533 0.000005863 0.000013322 -0.000001758 0.000007556 0.000001426 -0.000005812 0.000006225 -0.000001984 -0.000008711 -0.000002646 -0.000005708 -0.000002358 0.000002321 -0.000006945 -0.000002662 -0.000001505 0.000001419 -0.000002144 0.000004156 0.000000617 -0.000006180 0.000004496 -0.000000486 -0.000003734 0.000002262 168.10519999999997 AuxInfo=1/0/N:13,12,10,11,8,5,6,4,9,7,3,2,1/CRV:4.3,5.3,9.3,10.3,11.1,12.1/rA:27OO1O1CCCC3C3C3CC3CCHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s2s4;s5;s1s3s6;;s8s10;s10;s12;s4;s5;s5;s6;s6;s8;s10;s10;s11;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2097 CBGUSER 000112055 EM64L-G09RevD.01 9-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C10H14O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 168.10519999999997 0 1 AuxInfo=1/0/N:13,12,10,11,8,5,6,4,9,7,3,2,1/CRV:4.3,5.3,9.3,10.3,11.1,12.1/rA:27OO1O1CCCC3C3C3CC3CCHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s2s4;s5;s1s3s6;;s8s10;s10;s12;s4;s5;s5;s6;s6;s8;s10;s10;s11;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1449.inp" -scrdir="/scratch/" chk=000112055-Freq.chk nprocshared=8 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000112055 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 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000118 0.000037 0.060624 0.019171 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.841251e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 747.5701857428 158 368 158 49 49 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 0 168.10519999999997 AuxInfo=1/0/N:13,12,10,11,8,5,6,4,9,7,3,2,1/CRV:4.3,5.3,9.3,10.3,11.1,12.1/rA:27OO1O1CCCC3C3C3CC3CCHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s2s4;s5;s1s3s6;;s8s10;s10;s12;s4;s5;s5;s6;s6;s8;s10;s10;s11;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.335244 0.000000 2.335516 4.623136 0.000000 2.435017 2.501445 3.666043 0.000000 3.593843 3.088711 4.805391 1.561637 0.000000 2.423943 3.652461 2.501637 1.543440 2.618045 0.000000 1.444059 1.233075 3.529386 1.533849 2.543498 2.441807 0.000000 4.832320 4.512850 5.582545 2.547591 1.513145 3.164628 3.892370 0.000000 1.448738 3.532849 1.231600 2.455635 3.655574 1.526458 2.368620 4.541502 0.000000 7.034846 7.034943 7.170321 4.914612 3.966666 4.966595 6.323539 2.553374 6.392659 0.000000 5.663169 5.627078 6.031303 3.620727 2.546462 3.811546 4.930823 1.359354 5.160481 1.512868 0.000000 7.476766 7.919349 7.113188 5.612092 4.943358 5.226733 7.034162 3.661269 6.569509 1.553961 2.556556 0.000000 8.974236 9.363813 8.537279 7.041820 6.365245 6.673689 8.502268 4.981995 8.036418 2.574330 3.926059 1.543431 0.000000 3.124152 2.844833 4.325539 1.106697 2.173335 2.201066 2.137728 2.764275 3.168176 5.093977 4.000478 5.861629 7.171861 0.000000 4.003855 2.782353 5.600563 2.168689 1.107446 3.533285 2.703593 2.168269 4.400910 4.602081 3.276105 5.772453 7.112860 2.487667 0.000000 3.569003 3.344247 4.652705 2.193088 1.107155 2.846359 2.795895 2.161642 3.619105 4.185492 2.673192 5.026283 6.509879 3.089218 1.781057 0.000000 3.152895 4.347496 2.859292 2.211826 2.650806 1.104825 3.191826 2.934126 2.157213 4.324140 3.189016 4.433518 5.926637 2.995373 3.719224 2.580724 0.000000 3.186807 4.412840 2.830776 2.230476 3.362867 1.102827 3.238298 3.547556 2.153559 5.069518 4.173774 5.174789 6.498054 2.393195 4.245839 3.785042 1.768345 0.000000 5.326609 4.836411 6.121680 2.899973 2.231391 3.622003 4.290671 1.102157 5.059161 2.782797 2.124624 3.945195 5.060384 2.671691 2.584073 3.127945 3.619580 3.734602 0.000000 7.817475 7.641665 8.067283 5.720367 4.564941 5.895600 7.041950 3.244584 7.271510 1.110778 2.154587 2.172298 2.767135 5.943127 5.047283 4.664407 5.212082 6.100196 3.515411 0.000000 7.292660 7.142531 7.529157 5.008000 4.193036 5.189868 6.476727 2.680538 6.691578 1.107766 2.159454 2.189369 2.817291 4.942229 4.707980 4.670252 4.748026 5.128960 2.445288 1.778934 0.000000 5.558326 5.697380 5.825908 3.879050 2.765684 3.911339 4.989240 2.122297 5.052419 2.228197 1.103231 2.880430 4.308640 4.512793 3.549183 2.426313 3.091872 4.465939 3.098732 2.590161 3.125763 0.000000 6.948928 7.606116 6.392317 5.176444 4.815075 4.589289 6.622536 3.624945 5.922329 2.183569 2.806913 1.107863 2.184853 5.368367 5.737146 4.991500 3.872369 4.363395 3.827506 3.087372 2.531029 3.208282 0.000000 7.442218 8.023998 6.965738 5.819722 5.094947 5.324813 7.123180 4.023263 6.517022 2.185111 2.769422 1.108779 2.182280 6.259513 5.974217 4.933573 4.377350 5.429755 4.558891 2.534110 3.099827 2.644282 1.775458 0.000000 9.600039 9.834217 9.298076 7.634975 6.765707 7.395163 9.054475 5.388150 8.750435 2.841078 4.234261 2.198154 1.106352 7.811491 7.422349 6.833528 6.604208 7.336904 5.522927 2.577829 3.187820 4.515889 3.110149 2.545088 0.000000 9.224361 9.495772 8.879799 7.155753 6.556892 6.885157 8.666072 5.095249 8.319027 2.836827 4.258631 2.198373 1.106230 7.114138 7.231271 6.877153 6.283175 6.586164 4.930829 3.121344 2.628657 4.870708 2.553132 3.108846 1.786047 0.000000 9.432542 10.049677 8.727751 7.667233 7.122727 7.098468 9.108187 5.814073 8.373396 3.538781 4.749124 2.200934 1.105092 7.836156 7.953426 7.204454 6.308468 6.853047 5.939035 3.787898 3.829403 5.003739 2.530196 2.531102 1.787010 1.786626 0.000000 C10H14O3 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 0 168.10519999999997 AuxInfo=1/0/N:13,12,10,11,8,5,6,4,9,7,3,2,1/CRV:4.3,5.3,9.3,10.3,11.1,12.1/rA:27OO1O1CCCC3C3C3CC3CCHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s2s4;s5;s1s3s6;;s8s10;s10;s12;s4;s5;s5;s6;s6;s8;s10;s10;s11;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4125844 0.3003854 0.2550950 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= 5671 NPrTT= 28756 LenC2= 5084 LenP2D= 17073. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 2.36D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 154 154 155 155 155 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -613.974150742446 -613.732644479740 0.241506262705 -614.183986527081 -0.451342047340 -614.269221979708 -0.085235452627 -614.299044995260 -0.029823015552 -614.343991192789 -0.044946197529 -614.345868986651 -0.001877793861 -614.345947585160 -0.000078598509 -614.345966737249 -0.000019152089 -614.345970732445 -0.000003995195 -614.345983910703 -0.000013178258 -614.345983334715 0.000000575988 -614.345984167062 -0.000000832347 -614.345984169756 -0.000000002694 -614.345984198187 -0.000000028431 -614.345984201261 -0.000000003074 -614.345984201407 -0.000000000146 -614.345984201452 -0.000000000045 -614.345984201458 -0.000000000006 -614.345984201 19 6.113723971580e+02 -2.928175994705e+03 9.548874276029e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=81001373. IVT= 95972 IEndB= 95972 NGot= 2818572288 MDV= 2739580676 LenX= 2739580676 LenY= 2739555271 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= 12561 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= 2818571856 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=80913401. 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= 12561 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= 6.36D-15 1.19D-09 XBig12= 1.66D+02 7.06D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 6.36D-15 1.19D-09 XBig12= 9.66D+01 2.21D+00. 81 vectors produced by pass 2 Test12= 6.36D-15 1.19D-09 XBig12= 3.21D-01 6.86D-02. 81 vectors produced by pass 3 Test12= 6.36D-15 1.19D-09 XBig12= 1.40D-04 1.02D-03. 43 vectors produced by pass 4 Test12= 6.36D-15 1.19D-09 XBig12= 1.10D-08 1.15D-05. 6 vectors produced by pass 5 Test12= 6.36D-15 1.19D-09 XBig12= 1.71D-12 1.41D-07. 2 vectors produced by pass 6 Test12= 6.36D-15 1.19D-09 XBig12= 3.64D-16 1.90D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 375 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 116.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 147.388 8.667 118.821 -1.673 -3.801 83.622 211.397 24.216 226.092 -10.028 -15.448 148.355 (Enter /mnt/data/applications/G09/g09/l716.exe) PT767.100S Wed Aug 9 08:27:20 2017 -18.83698 -18.79378 -18.79367 -10.05877 -10.05593 -9.95870 -9.94769 -9.93067 -9.91921 -9.91840 -9.90858 -9.90498 -9.89149 -1.04668 -1.00244 -0.96171 -0.78411 -0.74360 -0.71028 -0.67551 -0.63927 -0.59958 -0.57350 -0.53506 -0.52551 -0.51126 -0.47317 -0.44289 -0.43559 -0.42418 -0.41830 -0.40361 -0.40012 -0.39508 -0.38346 -0.38028 -0.36747 -0.35520 -0.34791 -0.33793 -0.32973 -0.32240 -0.30751 -0.30295 -0.29459 -0.29385 -0.26820 -0.24578 -0.23112 -0.08990 -0.06641 -0.03600 0.04052 0.07133 0.07390 0.07654 0.08645 0.08945 0.10114 0.10859 0.11103 0.12671 0.13140 0.13869 0.14488 0.15328 0.15693 0.16910 0.17426 0.18905 0.19141 0.19994 0.20002 0.20830 0.21370 0.23275 0.23823 0.24820 0.25707 0.26598 0.27120 0.27727 0.28689 0.30000 0.30919 0.31552 0.31877 0.32841 0.34046 0.34569 0.36416 0.36828 0.37720 0.38694 0.39762 0.40190 0.42127 0.43033 0.45250 0.46350 0.47595 0.47942 0.49159 0.50340 0.52496 0.54099 0.55002 0.56965 0.61288 0.64496 0.66470 0.69128 0.71652 0.74229 0.76617 0.78101 0.82030 0.83284 0.83499 0.86311 0.86904 0.88659 0.92435 0.93445 0.96709 0.97760 0.98879 1.01472 1.04517 1.05827 1.08051 1.09771 1.10270 1.11534 1.14781 1.15693 1.18288 1.24557 1.35178 1.36226 1.38454 1.40804 1.59407 1.65681 1.68083 22.31486 22.39876 22.44049 22.51557 22.53566 22.60552 22.62756 22.63582 22.65105 22.71750 41.46126 41.49992 41.51525 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 C C C C C C C C C C H H H H H H H H H H H H H H -0.204112 -0.161998 -0.155222 -0.180486 -0.511342 -0.550925 0.168452 -0.185511 0.205123 -0.436618 -0.174711 -0.346979 -0.684560 0.275409 0.250288 0.221161 0.282420 0.275731 0.232483 0.201400 0.203609 0.226469 0.207182 0.199100 0.210592 0.211697 0.221348 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O O C C C C C C C C C C -0.204112 -0.161998 -0.155222 0.094923 -0.039892 0.007226 0.168452 0.046972 0.205123 -0.031609 0.051759 0.059303 -0.040925 0.00000 2.35151902e+00 -2.86570474e-01 5.82555964e-01 1.47388424e+02 8.66653030e+00 1.18820825e+02 -1.67264829e+00 -3.80122969e+00 8.36224596e+01 -14.7279 0.0005 0.0007 0.0008 6.7507 7.8320 13.4368 31.5207 33.5982 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 10.0306 31.2775 33.5648 67.2630 92.4760 120.1284 132.9952 167.9838 206.6031 231.4353 296.8731 305.7694 370.0357 384.0186 400.6527 511.7173 518.2161 558.0125 576.2548 589.9305 684.0015 737.7633 765.4013 808.0365 824.4036 858.7564 874.3123 888.2139 902.8864 972.0344 987.3730 1016.8294 1038.5467 1050.3631 1076.9143 1092.1282 1095.5248 1113.8216 1128.8468 1168.3851 1204.0735 1226.4260 1234.8132 1260.0163 1276.1653 1282.4453 1294.1907 1298.7645 1309.8373 1330.9092 1344.8682 1392.1355 1438.7106 1457.8747 1464.9784 1472.8752 1478.3562 1484.9896 1683.6938 1699.1434 1769.7116 2957.5357 2975.0745 2976.6218 2984.4206 3010.8801 3011.8873 3024.3824 3036.0292 3045.6141 3062.1148 3072.4463 3075.8258 3076.7512 3083.9315 3.3053 3.0996 4.8902 1.8376 3.4997 2.8287 15.2762 3.0915 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