Gaussian 09 GINC-KIMIK2026 CBGUSER 000140759 EM64L-G09RevD.01 13-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 124.09570000000001 0 1 AuxInfo=1/0/N:9,10,7,5,8,4,3,2,6,1/CRV:9.3,10.1/rA:28O1CCCCC3CCCCHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s1s2;s2;s6;s5;s8;s2;s3;s3;s4;s4;s5;s5;s7;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25928.inp" -scrdir="/scratch/" chk=000140759.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 000140759 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 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 2 2 2 2 3 3 3 4 4 4 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 6 3 6 7 11 4 12 13 5 14 15 9 16 17 8 18 19 20 10 21 22 23 24 25 26 27 28 1.2308 1.5367 1.527 1.5273 1.0966 1.5346 1.0979 1.0978 1.5292 1.0959 1.0974 1.5213 1.096 1.0961 1.5197 1.0959 1.0949 1.095 1.5179 1.0944 1.0951 1.0946 1.0947 1.0946 1.0952 1.0943 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A50 A51 3 3 3 6 6 7 2 2 2 4 4 12 3 3 3 5 5 14 4 4 4 9 9 16 1 1 2 2 2 2 18 18 19 6 6 6 10 10 21 5 5 5 23 23 24 8 8 8 26 26 27 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 6 7 11 7 11 11 4 12 13 12 13 13 5 14 15 14 15 15 9 16 17 16 17 17 2 8 8 18 19 20 19 20 20 10 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 111.7119 110.7461 108.3523 108.39 108.2097 109.3767 114.8768 109.8344 108.5991 108.6051 108.3015 106.2697 113.5713 110.0369 108.5526 108.7562 109.0914 106.5955 111.3496 109.7587 109.8125 109.4748 109.0834 107.269 121.5975 122.2784 116.105 111.2655 110.8652 111.1635 108.1832 107.4186 107.7878 112.665 108.5311 108.1564 109.4046 109.3171 108.6845 110.992 111.0322 110.227 108.3246 108.0888 108.0703 111.0538 110.3963 111.0371 108.2011 107.8234 108.2162 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 7 7 7 11 11 11 3 3 7 7 11 11 3 3 3 6 6 6 11 11 11 2 2 2 12 12 12 13 13 13 3 3 3 14 14 14 15 15 15 4 4 4 16 16 16 17 17 17 1 1 1 2 2 2 6 6 6 21 21 21 22 22 22 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 4 12 13 4 12 13 4 12 13 1 8 1 8 1 8 18 19 20 18 19 20 18 19 20 5 14 15 5 14 15 5 14 15 9 16 17 9 16 17 9 16 17 23 24 25 23 24 25 23 24 25 10 21 22 10 21 22 26 27 28 26 27 28 26 27 28 62.2376 -60.5215 -176.3463 -176.8352 60.4058 -55.4191 -56.8716 -179.6306 64.5445 27.8908 -150.5541 -94.3975 87.1576 147.0844 -31.3605 -62.2394 58.2052 178.0825 60.636 -178.9195 -59.0422 178.4118 -61.1436 58.7337 177.4778 -60.3456 55.9549 -59.1055 63.0711 179.3716 55.8996 178.0763 -65.6233 -176.2763 62.3405 -55.3495 60.8401 -60.5431 -178.2331 -55.0546 -176.4378 65.8722 -60.1218 60.4304 -179.8443 61.4266 -178.0211 -58.2959 178.5252 -60.9225 58.8027 0.5491 121.8617 -120.3954 178.9825 -59.705 58.038 -59.8649 -179.879 60.0987 179.3209 59.3069 -60.7154 60.4142 -59.5999 -179.6222 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 154 168 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 28 28 28 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= 4656 NPrTT= 22842 LenC2= 4419 LenP2D= 15091. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 2.43D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 154 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00092 0.00241 0.00303 0.00318 0.00395 0.00426 0.00485 0.00493 0.02782 0.03416 0.03503 0.03549 0.03836 0.04183 0.04637 0.04756 0.04820 0.04890 0.05246 0.05474 0.05541 0.05608 0.05618 0.05672 0.05707 0.05840 0.08369 0.08436 0.08489 0.09618 0.12212 0.12273 0.12316 0.13194 0.15842 0.15930 0.15978 0.16000 0.16000 0.16003 0.16022 0.16283 0.16364 0.16543 0.17658 0.21678 0.21906 0.21942 0.22407 0.24747 0.25295 0.28750 0.29066 0.29502 0.29652 0.29992 0.30325 0.30462 0.33208 0.33750 0.33940 0.33971 0.34048 0.34076 0.34103 0.34133 0.34149 0.34185 0.34218 0.34245 0.34262 0.34265 0.34279 0.34283 0.34316 0.34497 0.36934 0.85017 RFO step: Lambda=-4.42230151D-08. 1 2 3 0.00136867 0.00000247 0.00000000 0.00000233 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 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 A50 A51 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 2.38245 2.92755 2.91301 2.94147 2.09720 2.91978 2.09300 2.09623 2.92098 2.09616 2.09941 2.91761 2.09528 2.09663 2.89113 2.08762 2.08814 2.09013 2.90584 2.09731 2.10127 2.09082 2.09129 2.08926 2.08470 2.08732 2.08612 1.94799 1.94274 1.90982 1.88061 1.89068 1.89032 1.98400 1.88808 1.89691 1.91067 1.90983 1.87092 1.97024 1.91009 1.91376 1.89994 1.90456 1.86208 1.97156 1.90215 1.90615 1.91251 1.91235 1.85549 2.11542 2.12890 2.03864 1.92185 1.92179 1.95544 1.89218 1.88707 1.88386 1.99409 1.89068 1.86079 1.94661 1.93236 1.83013 1.93631 1.93828 1.94593 1.87864 1.88090 1.88100 1.93129 1.93580 1.93523 1.89797 1.86755 1.89411 1.18004 -0.94594 -2.97183 -3.00117 1.15603 -0.86985 -0.91245 -3.03843 1.21887 0.73088 -2.43308 -1.40711 1.71212 2.83461 -0.32934 -1.04024 1.04532 -3.14110 1.10098 -3.09664 -0.99988 -3.14050 -1.05494 1.04182 3.12405 -1.04025 0.99665 -1.04574 1.07314 3.11004 0.99990 3.11879 -1.12750 -3.13822 1.01481 -1.00541 1.02034 -1.10981 -3.13003 -1.00564 -3.13580 1.12717 -1.03794 1.05067 -3.13451 1.08639 -3.10818 -1.01017 3.11591 -1.07867 1.01934 0.15492 2.33626 -1.98552 -2.96413 -0.78279 1.17862 -0.98721 -3.09518 1.08227 -3.13862 1.03659 -1.06914 1.11377 -0.99420 -3.09994 0.00007 -0.00001 -0.00004 0.00003 0.00000 0.00000 0.00000 -0.00003 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00002 -0.00001 0.00000 -0.00002 -0.00002 0.00004 -0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00002 -0.00002 0.00000 0.00002 0.00002 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 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00002 0.00002 0.00001 0.00008 -0.00002 -0.00009 -0.00002 0.00003 -0.00001 0.00000 -0.00005 0.00003 -0.00003 -0.00004 -0.00004 0.00003 -0.00001 0.00009 0.00002 0.00008 -0.00010 -0.00006 0.00010 -0.00008 0.00001 0.00001 -0.00005 -0.00003 -0.00003 0.00001 -0.00005 -0.00012 0.00014 0.00024 -0.00015 -0.00006 -0.00007 -0.00004 -0.00001 -0.00008 0.00016 0.00005 -0.00009 -0.00011 0.00008 0.00009 -0.00002 0.00006 -0.00005 0.00006 -0.00003 0.00000 0.00007 -0.00005 -0.00001 -0.00010 0.00011 0.00007 -0.00021 0.00006 -0.00018 0.00019 0.00007 -0.00002 -0.00012 0.00019 -0.00011 0.00016 -0.00010 -0.00007 -0.00002 -0.00002 -0.00002 0.00006 0.00008 -0.00010 0.00000 -0.00006 0.00011 0.00004 0.00001 -0.00034 -0.00016 -0.00019 -0.00015 0.00003 0.00000 -0.00021 -0.00003 -0.00006 -0.00055 -0.00080 -0.00053 -0.00078 -0.00051 -0.00076 -0.00169 -0.00201 -0.00202 -0.00167 -0.00199 -0.00200 -0.00175 -0.00206 -0.00208 -0.00045 -0.00048 -0.00042 -0.00061 -0.00064 -0.00058 -0.00050 -0.00053 -0.00047 0.00025 0.00024 0.00028 0.00039 0.00039 0.00043 0.00028 0.00027 0.00031 0.00045 0.00035 0.00043 0.00049 0.00039 0.00047 0.00047 0.00037 0.00045 -0.00112 -0.00137 -0.00145 -0.00087 -0.00112 -0.00119 0.00387 0.00380 0.00382 0.00413 0.00405 0.00408 0.00422 0.00414 0.00417 0.00002 0.00004 -0.00006 0.00010 -0.00002 0.00003 0.00000 -0.00003 -0.00001 -0.00001 0.00001 -0.00001 -0.00003 0.00000 -0.00011 -0.00003 -0.00006 0.00002 -0.00001 0.00002 0.00003 -0.00001 -0.00002 0.00002 0.00002 0.00000 -0.00002 0.00006 0.00004 0.00003 -0.00014 0.00010 -0.00010 0.00011 0.00003 -0.00002 -0.00001 -0.00015 0.00003 0.00004 0.00000 -0.00001 -0.00006 0.00001 0.00002 0.00006 -0.00006 -0.00002 0.00002 -0.00003 0.00002 0.00000 0.00003 -0.00002 -0.00001 -0.00001 -0.00011 0.00007 0.00002 0.00005 0.00004 -0.00012 0.00009 0.00001 0.00005 -0.00007 0.00002 0.00003 0.00002 0.00000 -0.00003 -0.00004 -0.00010 0.00005 0.00012 0.00001 -0.00003 -0.00006 0.00045 0.00037 0.00033 0.00035 0.00026 0.00022 0.00027 0.00018 0.00014 0.00030 0.00037 0.00030 0.00037 0.00044 0.00051 0.00035 0.00043 0.00041 0.00036 0.00044 0.00042 0.00035 0.00043 0.00041 0.00018 0.00013 0.00015 0.00030 0.00025 0.00026 0.00024 0.00019 0.00021 -0.00050 -0.00052 -0.00051 -0.00049 -0.00051 -0.00050 -0.00048 -0.00050 -0.00049 0.00008 0.00011 0.00010 0.00006 0.00009 0.00008 0.00008 0.00011 0.00010 0.00003 -0.00002 -0.00011 -0.00004 -0.00009 -0.00018 0.00101 0.00102 0.00098 0.00113 0.00114 0.00110 0.00118 0.00120 0.00116 0.00010 0.00002 -0.00015 0.00009 0.00001 0.00002 0.00000 -0.00007 0.00002 -0.00004 -0.00003 -0.00005 0.00000 0.00000 -0.00002 -0.00001 0.00002 -0.00009 -0.00007 0.00012 -0.00006 0.00000 -0.00001 -0.00003 -0.00001 -0.00004 -0.00001 0.00001 -0.00007 0.00017 0.00010 -0.00005 -0.00016 0.00004 -0.00001 -0.00003 -0.00009 0.00001 0.00008 -0.00005 -0.00011 0.00008 0.00003 -0.00002 0.00008 0.00002 0.00000 -0.00005 0.00001 0.00004 -0.00002 -0.00002 -0.00007 0.00008 0.00006 -0.00022 -0.00005 -0.00010 0.00021 0.00012 0.00002 -0.00024 0.00027 -0.00010 0.00020 -0.00017 -0.00006 0.00001 0.00000 -0.00002 0.00003 0.00004 -0.00020 0.00005 0.00006 0.00012 0.00001 -0.00004 0.00011 0.00021 0.00014 0.00019 0.00029 0.00022 0.00006 0.00015 0.00008 -0.00025 -0.00043 -0.00023 -0.00041 -0.00007 -0.00025 -0.00134 -0.00157 -0.00160 -0.00131 -0.00155 -0.00157 -0.00140 -0.00163 -0.00166 -0.00027 -0.00034 -0.00026 -0.00031 -0.00039 -0.00031 -0.00027 -0.00035 -0.00027 -0.00026 -0.00028 -0.00023 -0.00010 -0.00012 -0.00007 -0.00020 -0.00023 -0.00018 0.00053 0.00047 0.00053 0.00054 0.00048 0.00054 0.00055 0.00049 0.00055 -0.00109 -0.00139 -0.00156 -0.00091 -0.00120 -0.00138 0.00488 0.00482 0.00480 0.00526 0.00520 0.00518 0.00540 0.00534 0.00533 2.38255 2.92757 2.91286 2.94156 2.09721 2.91979 2.09300 2.09616 2.92100 2.09612 2.09937 2.91756 2.09528 2.09663 2.89111 2.08761 2.08816 2.09004 2.90578 2.09742 2.10121 2.09082 2.09127 2.08923 2.08469 2.08728 2.08611 1.94800 1.94266 1.90999 1.88071 1.89063 1.89016 1.98404 1.88807 1.89689 1.91058 1.90984 1.87100 1.97018 1.90998 1.91383 1.89997 1.90454 1.86216 1.97157 1.90215 1.90610 1.91253 1.91239 1.85546 2.11541 2.12883 2.03872 1.92191 1.92157 1.95538 1.89207 1.88728 1.88399 1.99411 1.89045 1.86106 1.94651 1.93257 1.82995 1.93626 1.93829 1.94594 1.87862 1.88093 1.88103 1.93110 1.93585 1.93529 1.89809 1.86756 1.89406 1.18016 -0.94573 -2.97169 -3.00097 1.15632 -0.86964 -0.91239 -3.03828 1.21895 0.73063 -2.43350 -1.40734 1.71171 2.83454 -0.32959 -1.04158 1.04375 3.14048 1.09967 -3.09818 -1.00145 3.14128 -1.05657 1.04016 3.12379 -1.04059 0.99638 -1.04606 1.07275 3.10972 0.99964 3.11844 -1.12777 -3.13847 1.01453 -1.00563 1.02025 -1.10994 -3.13010 -1.00584 -3.13603 1.12700 -1.03742 1.05113 -3.13398 1.08693 -3.10770 -1.00963 3.11645 -1.07818 1.01989 0.15383 2.33487 -1.98708 -2.96504 -0.78399 1.17724 -0.98233 -3.09036 1.08707 -3.13336 1.04179 -1.06396 1.11917 -0.98886 -3.09461 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000072 0.000011 0.006727 0.001369 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.531514e-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 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 6 3 6 7 11 4 12 13 5 14 15 9 16 17 8 18 19 20 10 21 22 23 24 25 26 27 28 1.2607 1.5492 1.5415 1.5566 1.1098 1.5451 1.1076 1.1093 1.5457 1.1092 1.111 1.5439 1.1088 1.1095 1.5299 1.1047 1.105 1.106 1.5377 1.1098 1.1119 1.1064 1.1067 1.1056 1.1032 1.1046 1.1039 -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 A50 A51 3 3 3 6 6 7 2 2 2 4 4 12 3 3 3 5 5 14 4 4 4 9 9 16 1 1 2 2 2 2 18 18 19 6 6 6 10 10 21 5 5 5 23 23 24 8 8 8 26 26 27 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 6 7 11 7 11 11 4 12 13 12 13 13 5 14 15 14 15 15 9 16 17 16 17 17 2 8 8 18 19 20 19 20 20 10 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 111.6118 111.3106 109.4248 107.7513 108.3277 108.3071 113.6747 108.1791 108.6851 109.4734 109.4255 107.196 112.8862 109.4403 109.6501 108.8587 109.123 106.6894 112.9619 108.9854 109.2142 109.5788 109.5693 106.3115 121.2048 121.9769 116.8054 110.1139 110.1105 112.0383 108.4138 108.1213 107.9373 114.2528 108.3282 106.6154 111.5324 110.7162 104.8585 110.9426 111.0552 111.4938 107.6383 107.7678 107.7731 110.6549 110.9131 110.8806 108.7454 107.0025 108.5242 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 6 7 7 7 11 11 11 3 3 7 7 11 11 3 3 3 6 6 6 11 11 11 2 2 2 12 12 12 13 13 13 3 3 3 14 14 14 15 15 15 4 4 4 16 16 16 17 17 17 1 1 1 2 2 2 6 6 6 21 21 21 22 22 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 8 8 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 10 10 10 10 10 10 10 10 4 12 13 4 12 13 4 12 13 1 8 1 8 1 8 18 19 20 18 19 20 18 19 20 5 14 15 5 14 15 5 14 15 9 16 17 9 16 17 9 16 17 23 24 25 23 24 25 23 24 25 10 21 22 10 21 22 26 27 28 26 27 28 26 27 67.6115 -54.1984 -170.2731 -171.9542 66.2359 -49.8388 -52.2793 -174.0892 69.8361 41.8761 -139.4049 -80.6217 98.0972 162.4111 -18.87 -59.6013 59.8926 180.0281 63.0817 -177.4244 -57.2889 180.0624 -60.4437 59.6918 178.9949 -59.6018 57.1036 -59.9167 61.4865 178.192 57.2902 178.6935 -64.6011 -179.8067 58.1443 -57.6056 58.4614 -63.5877 -179.3375 -57.619 -179.6681 64.5821 -59.4699 60.1988 -179.594 62.2454 -178.0859 -57.8787 178.5283 -61.8031 58.4041 8.8761 133.8576 -113.7617 -169.8321 -44.8506 67.53 -56.563 -177.3408 62.0095 -179.8298 59.3925 -61.2572 63.8142 -56.9635 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 124.09570000000001 AuxInfo=1/0/N:9,10,7,5,8,4,3,2,6,1/CRV:9.3,10.1/rA:28O1CCCCC3CCCCHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s1s2;s2;s6;s5;s8;s2;s3;s3;s4;s4;s5;s5;s7;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.411619 0.000000 2.828618 1.536710 0.000000 3.226883 2.588550 1.534611 0.000000 4.413517 3.951041 2.563263 1.529193 0.000000 1.230790 1.526977 2.535603 3.107691 4.527012 0.000000 3.236416 1.527275 2.521264 3.919846 5.081406 2.477038 0.000000 2.412901 2.585214 3.864524 4.244921 5.745615 1.519704 3.306906 0.000000 5.330506 5.105445 3.903279 2.519229 1.521269 5.475150 6.394670 6.491504 0.000000 2.785277 3.923200 5.010391 5.195208 6.605967 2.528071 4.603125 1.517863 7.191937 0.000000 3.215664 1.096620 2.150638 2.797545 4.209837 2.140279 2.155573 2.638743 5.179591 4.104184 0.000000 2.650940 2.170664 1.097903 2.153023 2.789540 2.785403 2.766447 4.276956 4.211399 5.225858 3.063113 0.000000 3.883250 2.154740 1.097845 2.149043 2.759927 3.471675 2.707422 4.687258 4.151791 5.955083 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2S 27 H 1S 2S 28 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13248 0.85918 0.97458 0.85575 1.18561 1.14032 1.06414 0.39116 0.35903 0.23029 1.17427 0.81402 0.72625 0.57167 0.87489 0.86479 0.91192 0.03883 0.02899 0.14294 1.17427 0.81417 0.72414 0.62600 0.85672 0.89140 0.92417 0.07033 0.13363 0.18491 1.17426 0.81421 0.72539 0.60305 0.87544 0.89337 0.90742 0.05930 0.15039 0.16287 1.17426 0.81427 0.72626 0.59201 0.86938 0.89160 0.91470 0.08171 0.11617 0.18778 1.17465 0.81379 0.79350 0.35687 0.82143 0.80968 0.82312 0.07864 0.07657 0.05007 1.17421 0.81427 0.72613 0.69535 0.91645 0.87667 0.93140 0.21010 0.16214 0.23211 1.17421 0.81416 0.72885 0.60808 0.89718 0.90142 0.90732 0.14737 0.13054 0.18577 1.17422 0.81433 0.72680 0.66985 0.91180 0.89440 0.91620 0.20607 0.17061 0.21778 1.17420 0.81437 0.72546 0.67266 0.91514 0.89003 0.92311 0.21049 0.16893 0.18932 0.51986 0.26571 0.51444 0.26600 0.51823 0.29121 0.51868 0.25220 0.51937 0.30505 0.51880 0.27323 0.51960 0.28744 0.51279 0.25028 0.51390 0.25702 0.51644 0.26930 0.51409 0.25254 0.51328 0.25273 0.51535 0.26961 0.51579 0.27511 0.51618 0.26629 0.51254 0.25705 0.51531 0.27235 0.51248 0.25726 -0.5680 1.2817 -2.3738 2.7569 -61.4750 -63.5293 -66.4796 -0.6504 2.9565 1.6721 2.3530 0.2987 -2.6517 -0.6504 2.9565 1.6721 -21.5789 2.8505 2.0041 -4.2614 3.9474 0.8190 -0.3335 3.0371 0.9440 -4.0946 -2231.7267 -716.2069 -212.3878 18.5460 8.7101 14.2588 -11.4526 -4.1899 1.4604 -506.1655 -409.7481 -157.6031 -3.5563 1.5263 0.9437 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 0 124.09570000000001 AuxInfo=1/0/N:9,10,7,5,8,4,3,2,6,1/CRV:9.3,10.1/rA:28O1CCCCC3CCCCHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s1s2;s2;s6;s5;s8;s2;s3;s3;s4;s4;s5;s5;s7;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.445292 0.000000 2.927648 1.549190 0.000000 3.510388 2.590279 1.545078 0.000000 4.656190 3.967936 2.575674 1.545716 0.000000 1.260738 1.541499 2.556431 3.162999 4.569863 0.000000 3.156646 1.556559 2.564290 3.956091 5.134496 2.502438 0.000000 2.443981 2.616094 3.844113 4.141615 5.641894 1.529921 3.457606 0.000000 5.664793 5.166008 3.956110 2.575846 1.543931 5.568012 6.485825 6.392364 0.000000 2.854986 3.977015 5.080981 5.304496 6.705050 2.576412 4.649322 1.537707 7.345104 0.000000 3.302831 1.109790 2.185219 2.780377 4.229891 2.164196 2.177092 2.628786 5.241774 4.150551 0.000000 2.608924 2.167334 1.107568 2.180585 2.820453 2.731425 2.834440 4.212070 4.256562 5.212761 3.085218 0.000000 3.940835 2.175219 1.109278 2.181238 2.799665 3.498438 2.709927 4.711668 4.240667 6.038570 2.571163 1.784281 0.000000 2.995093 2.835171 2.181400 1.109239 2.174412 2.821158 4.306521 3.667641 2.800827 4.605236 3.098290 2.521114 3.096672 0.000000 4.187970 2.819672 2.185393 1.110958 2.179124 3.539849 4.213523 4.189710 2.799015 5.482771 2.552078 3.098943 2.546213 1.781134 0.000000 4.475634 4.252668 2.799419 2.175717 1.108776 4.682239 5.277851 5.914231 2.181838 6.824108 4.762889 2.588874 3.117187 2.520342 3.091384 0.000000 5.347042 4.243601 2.799057 2.179219 1.109491 5.149577 5.200355 6.257482 2.182248 7.450101 4.432313 3.145882 2.564654 3.090148 2.535763 1.775209 0.000000 2.960922 2.196805 2.809141 4.290878 5.296377 2.764678 1.104719 3.946402 6.723408 4.891975 3.097354 2.630946 3.018067 4.562251 4.791178 5.206709 5.403262 0.000000 4.158496 2.196969 2.811542 4.209020 5.224042 3.473721 1.104998 4.378722 6.611939 5.670888 2.515918 3.223646 2.499700 4.799951 4.341753 5.455531 5.054317 1.792378 0.000000 3.515159 2.222210 3.538024 4.796307 6.093810 2.746063 1.106049 3.250355 7.365606 4.331674 2.540505 3.837645 3.748808 5.017347 4.929678 6.279045 6.209328 1.789924 1.788064 0.000000 3.209367 2.752008 4.211467 4.719679 6.254817 2.154138 3.207958 1.109848 7.092994 2.202057 2.549197 4.688340 4.888232 4.458216 4.625702 6.599459 6.720017 3.870127 4.031999 2.700810 0.000000 3.086296 2.893912 3.903032 3.812341 5.306152 2.133068 4.045038 1.111946 5.840281 2.193318 2.585489 4.458256 4.751575 3.305333 3.641433 5.742000 5.950501 4.666676 4.812490 3.970358 1.760996 0.000000 5.398002 5.328964 4.279209 2.839553 2.197505 5.418892 6.740209 6.132187 1.106414 6.892372 5.451186 4.474253 4.805849 2.611404 3.156170 2.548373 3.108248 6.934611 7.035359 7.546959 6.957495 5.557075 0.000000 6.148917 5.326955 4.282959 2.847075 2.199117 5.835499 6.683960 6.472368 1.106661 7.522638 5.169029 4.823049 4.468256 3.173239 2.616997 3.108837 2.547510 7.088263 6.731237 7.493873 7.079246 5.780514 1.786300 0.000000 6.546622 6.103104 4.773712 3.539045 2.203841 6.549286 7.331220 7.451301 1.105591 8.374937 6.236178 4.946032 4.926260 3.813800 3.817534 2.528205 2.531721 7.487934 7.387549 8.268932 8.155104 6.933481 1.786912 1.787171 0.000000 2.731320 4.318111 5.137094 5.153234 6.417093 2.820268 5.179194 2.185930 6.929877 1.103178 4.603044 5.145893 6.185616 4.285403 5.453920 6.443576 7.278363 5.299160 6.211174 5.059277 3.116285 2.565732 6.345258 7.202298 7.915611 0.000000 3.942688 4.796046 5.967266 6.081187 7.511609 3.527243 5.460710 2.190239 8.029445 1.104560 4.761949 6.209509 6.885569 5.379841 6.103351 7.724975 8.252611 5.819778 6.424716 5.012495 2.553068 2.526528 7.545782 8.094978 9.087249 1.794502 0.000000 2.910752 4.250681 5.408816 5.887305 7.255979 2.865430 4.580296 2.189351 8.045373 1.103926 4.599679 5.386164 6.323400 5.257088 6.178953 7.257419 7.954228 4.644849 5.651379 4.153836 2.564023 3.113278 7.632278 8.307560 9.038449 1.774224 1.792622 0.000000 1.7890727 0.6037897 0.5063856 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= 135 135 135 135 135 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 4656 NPrTT= 22842 LenC2= 4405 LenP2D= 15019. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 2.74D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 135 135 135 135 135 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -428.052512007965 -428.174546095925 -0.122034087959 -428.307548164220 -0.133002068295 -427.632687114884 0.674861049337 -428.315104209376 -0.682417094492 -428.389714762139 -0.074610552763 -428.389932553480 -0.000217791341 -428.389962354987 -0.000029801507 -428.389949580788 0.000012774199 -428.389949387048 0.000000193740 -428.389949718263 -0.000000331215 -428.389949740807 -0.000000022545 -428.389949749378 -0.000000008571 -428.389949749440 -0.000000000062 -428.389949749438 0.000000000002 -428.389949749 15 4.266444871890e+02 -2.097196789933e+03 6.916654966962e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759920. IVT= 75726 IEndB= 75726 NGot= 939524096 MDV= 896049785 LenX= 896049785 LenY= 896030848 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.23475261e-01 5.04248375e-01 -9.33934072e-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 28 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.006278684 -0.016448506 0.038021634 0.009745783 -0.003735315 0.004202928 0.004275153 -0.001841099 0.002321961 -0.004283471 0.003511236 0.000043579 -0.003802989 -0.000123763 -0.002236369 -0.001905585 0.011443679 -0.033035708 -0.006811279 0.005968133 -0.000455074 -0.000457510 -0.004016195 0.007712356 0.005560348 -0.001317931 0.001614475 -0.004650740 -0.004910366 0.001517311 -0.001847602 0.000461879 -0.008500074 -0.002554355 0.000253217 0.006332103 0.002405024 0.007070611 -0.002969141 -0.003605885 -0.005615552 0.003036324 0.000968555 -0.001557150 -0.009170589 -0.000322193 0.001670049 0.007768011 0.002788042 0.007994939 -0.001362487 0.001026165 0.000169429 0.006084776 0.003219244 0.005056958 -0.002094821 -0.006968919 0.002115128 -0.002651910 -0.003499788 0.007897942 -0.006355995 0.002805102 0.002581136 -0.009018897 -0.002380422 -0.006775573 0.001575616 0.000342934 -0.001116820 -0.007277031 0.007682717 -0.002012806 0.001217629 0.003009788 -0.003933600 0.002250923 -0.005467573 -0.002891764 -0.003924767 -0.001549226 0.000102104 0.005353236 0.038021634 0.007342427 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -428.396114325721 -428.396170730047 -0.000056404326 -428.396094032956 0.000076697091 -428.396094023875 0.000000009081 -428.396094096781 -0.000000072906 -428.396094136337 -0.000000039556 -428.396094140793 -0.000000004456 -428.396094140848 -0.000000000055 -428.396094140855 -0.000000000007 -428.396094141 9 4.260534986584e+02 -2.081860954703e+03 6.843539217342e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759920. IVT= 75726 IEndB= 75726 NGot= 939524096 MDV= 896049785 LenX= 896049785 LenY= 896030848 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= 9316 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 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 -18.751074 -9.981596 -9.909976 -9.907259 -9.893054 -9.888210 -9.886216 -9.885651 -9.883395 -9.877533 -0.946287 -0.737259 -0.706922 -0.692284 -0.639301 -0.599490 -0.571496 -0.529771 -0.511900 -0.459127 -0.434775 -0.415916 -0.403057 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13254 0.85914 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0.28153 0.51134 0.27256 0.50830 0.25594 0.51073 0.27954 0.50917 0.26641 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 28 O C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.216051 -0.154909 -0.393650 -0.355418 -0.352032 0.217157 -0.723351 -0.492591 -0.697783 -0.673900 0.205848 0.223047 0.190179 0.208509 0.177950 0.202073 0.190755 0.237319 0.223952 0.213579 0.229668 0.233998 0.212216 0.207430 0.216099 0.235758 0.209728 0.224420 0.00000 -5.00222660e-02 3.72468278e-01 -1.04861190e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1271 0.9467 -2.6653 2.8313 -62.2548 -62.7792 -67.7303 -0.3791 3.9646 1.3361 2.0000 1.4755 -3.4755 -0.3791 3.9646 1.3361 -15.7703 0.3202 -3.0472 -4.3565 2.0227 -2.3071 2.3588 2.1322 0.6627 -3.7118 -2276.9610 -722.8996 -242.1934 13.5196 35.1938 15.5449 -24.3112 26.1190 -11.3086 -510.4437 -425.6146 -161.7494 -6.5477 9.7164 -0.3105 0 -428.3960941 5.713E-9 2.691E-5 1.4869387,1.0970217,-2.5839604,-0.2818333,2.947591,0.9933494 C01 [X(C9H18O1)] -0.0500223 0.3724683 -1.0486119 @ -0.000010085 -0.000010599 0.000072177 0.000029193 -0.000078842 0.000008721 -0.000003608 0.000043060 0.000004307 -0.000000972 -0.000018208 -0.000022024 0.000017506 -0.000020566 0.000001187 0.000023443 0.000043001 -0.000115923 -0.000064388 0.000056456 0.000011052 0.000050474 -0.000072011 0.000064364 0.000000529 0.000006811 0.000004896 -0.000013627 0.000016187 -0.000016619 -0.000021551 0.000005480 -0.000000483 0.000001741 -0.000009817 -0.000001044 -0.000007432 -0.000024950 0.000002340 -0.000002265 0.000009622 0.000003093 0.000003272 -0.000001207 0.000013101 -0.000000124 0.000003768 -0.000004850 -0.000003025 -0.000006265 -0.000003413 0.000012896 0.000003806 -0.000010517 0.000020811 -0.000008436 0.000000971 0.000029432 -0.000011257 -0.000007062 -0.000014517 0.000038156 -0.000007223 -0.000036514 0.000026575 -0.000017948 -0.000005519 -0.000000059 -0.000001278 -0.000001336 -0.000008545 0.000006942 -0.000012191 -0.000006149 0.000000448 0.000001183 0.000019224 0.000013759 0.000011541 0.000000973 0.000010554 -0.000004866 0.000003792 -0.000009526 124.09570000000001 AuxInfo=1/0/N:9,10,7,5,8,4,3,2,6,1/CRV:9.3,10.1/rA:28O1CCCCC3CCCCHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s1s2;s2;s6;s5;s8;s2;s3;s3;s4;s4;s5;s5;s7;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000140759 EM64L-G09RevD.01 13-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C9H18O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 124.09570000000001 0 1 AuxInfo=1/0/N:9,10,7,5,8,4,3,2,6,1/CRV:9.3,10.1/rA:28O1CCCCC3CCCCHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s1s2;s2;s6;s5;s8;s2;s3;s3;s4;s4;s5;s5;s7;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32316.inp" -scrdir="/scratch/" chk=000140759-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000140759 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 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000143 0.000049 0.033735 0.010579 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.153737e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 543.0574465898 136 312 136 40 40 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 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 0 124.09570000000001 AuxInfo=1/0/N:9,10,7,5,8,4,3,2,6,1/CRV:9.3,10.1/rA:28O1CCCCC3CCCCHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s1s2;s2;s6;s5;s8;s2;s3;s3;s4;s4;s5;s5;s7;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.445292 0.000000 2.927648 1.549190 0.000000 3.510387 2.590279 1.545078 0.000000 4.656190 3.967936 2.575674 1.545716 0.000000 1.260737 1.541499 2.556431 3.162999 4.569863 0.000000 3.156646 1.556559 2.564291 3.956091 5.134497 2.502438 0.000000 2.443981 2.616094 3.844113 4.141616 5.641894 1.529921 3.457606 0.000000 5.664793 5.166008 3.956110 2.575847 1.543931 5.568013 6.485826 6.392364 0.000000 2.854986 3.977014 5.080981 5.304496 6.705050 2.576412 4.649322 1.537706 7.345104 0.000000 3.302831 1.109791 2.185219 2.780378 4.229891 2.164197 2.177093 2.628786 5.241775 4.150551 0.000000 2.608924 2.167334 1.107568 2.180585 2.820454 2.731425 2.834440 4.212070 4.256562 5.212761 3.085219 0.000000 3.940835 2.175220 1.109278 2.181238 2.799665 3.498439 2.709927 4.711668 4.240667 6.038570 2.571164 1.784281 0.000000 2.995093 2.835171 2.181400 1.109239 2.174412 2.821158 4.306521 3.667641 2.800827 4.605236 3.098290 2.521115 3.096672 0.000000 4.187969 2.819671 2.185392 1.110958 2.179124 3.539849 4.213523 4.189709 2.799015 5.482770 2.552078 3.098943 2.546213 1.781133 0.000000 4.475634 4.252668 2.799419 2.175717 1.108775 4.682239 5.277851 5.914231 2.181838 6.824108 4.762889 2.588874 3.117187 2.520342 3.091384 0.000000 5.347042 4.243601 2.799057 2.179219 1.109491 5.149578 5.200355 6.257482 2.182249 7.450102 4.432313 3.145883 2.564654 3.090148 2.535763 1.775209 0.000000 2.960922 2.196806 2.809142 4.290878 5.296378 2.764678 1.104719 3.946403 6.723409 4.891975 3.097355 2.630947 3.018068 4.562252 4.791179 5.206710 5.403263 0.000000 4.158496 2.196969 2.811542 4.209020 5.224043 3.473720 1.104997 4.378722 6.611940 5.670887 2.515919 3.223646 2.499701 4.799951 4.341753 5.455531 5.054318 1.792378 0.000000 3.515159 2.222211 3.538025 4.796307 6.093811 2.746062 1.106050 3.250355 7.365607 4.331674 2.540506 3.837645 3.748809 5.017347 4.929678 6.279046 6.209329 1.789925 1.788063 0.000000 3.209366 2.752008 4.211467 4.719678 6.254817 2.154138 3.207958 1.109848 7.092993 2.202057 2.549196 4.688340 4.888232 4.458215 4.625701 6.599459 6.720017 3.870128 4.031999 2.700810 0.000000 3.086296 2.893912 3.903032 3.812341 5.306153 2.133068 4.045038 1.111945 5.840281 2.193317 2.585489 4.458256 4.751575 3.305332 3.641433 5.742000 5.950501 4.666676 4.812490 3.970358 1.760996 0.000000 5.398001 5.328964 4.279208 2.839553 2.197505 5.418892 6.740209 6.132187 1.106414 6.892372 5.451186 4.474254 4.805849 2.611404 3.156169 2.548372 3.108249 6.934612 7.035359 7.546959 6.957494 5.557074 0.000000 6.148916 5.326955 4.282959 2.847075 2.199116 5.835499 6.683959 6.472367 1.106661 7.522637 5.169028 4.823049 4.468256 3.173239 2.616997 3.108836 2.547510 7.088263 6.731237 7.493873 7.079245 5.780514 1.786300 0.000000 6.546621 6.103104 4.773711 3.539045 2.203841 6.549286 7.331220 7.451301 1.105591 8.374937 6.236177 4.946032 4.926260 3.813800 3.817534 2.528204 2.531721 7.487934 7.387549 8.268932 8.155103 6.933481 1.786912 1.787171 0.000000 2.731320 4.318111 5.137094 5.153235 6.417093 2.820269 5.179195 2.185931 6.929877 1.103179 4.603045 5.145893 6.185617 4.285404 5.453920 6.443577 7.278364 5.299160 6.211174 5.059278 3.116285 2.565732 6.345258 7.202298 7.915610 0.000000 3.942688 4.796047 5.967267 6.081188 7.511610 3.527244 5.460710 2.190240 8.029445 1.104560 4.761949 6.209509 6.885570 5.379841 6.103350 7.724976 8.252611 5.819779 6.424716 5.012495 2.553068 2.526528 7.545782 8.094978 9.087249 1.794502 0.000000 2.910752 4.250681 5.408816 5.887305 7.255979 2.865429 4.580296 2.189351 8.045372 1.103926 4.599679 5.386164 6.323400 5.257087 6.178952 7.257419 7.954228 4.644849 5.651378 4.153835 2.564023 3.113277 7.632278 8.307560 9.038448 1.774224 1.792623 0.000000 C9H18O 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 0 124.09570000000001 AuxInfo=1/0/N:9,10,7,5,8,4,3,2,6,1/CRV:9.3,10.1/rA:28O1CCCCC3CCCCHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s1s2;s2;s6;s5;s8;s2;s3;s3;s4;s4;s5;s5;s7;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.7890728 0.6037897 0.5063856 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= 4656 NPrTT= 22842 LenC2= 4405 LenP2D= 15019. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 2.74D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 135 135 135 135 135 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -428.075021346200 -428.188395662403 -0.113374316203 -428.293618808072 -0.105223145669 -427.574205656627 0.719413151445 -428.320115018579 -0.745909361952 -428.395463660994 -0.075348642415 -428.396020966078 -0.000557305084 -428.396086528987 -0.000065562909 -428.396088265659 -0.000001736672 -428.396089485379 -0.000001219719 -428.396089453752 0.000000031627 -428.396089571850 -0.000000118098 -428.396089613465 -0.000000041615 -428.396089615478 -0.000000002013 -428.396089615537 -0.000000000059 -428.396089615549 -0.000000000012 -428.396089616 16 4.260535705729e+02 -2.081861035711e+03 6.843539289329e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=44760152. IVT= 75958 IEndB= 75958 NGot= 939524096 MDV= 896049553 LenX= 896049553 LenY= 896030616 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= 9316 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523676 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=44692315. 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 4.41D-15 1.15D-09 XBig12= 1.03D+02 4.25D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 4.41D-15 1.15D-09 XBig12= 2.60D+01 1.18D+00. 84 vectors produced by pass 2 Test12= 4.41D-15 1.15D-09 XBig12= 2.79D-02 2.72D-02. 84 vectors produced by pass 3 Test12= 4.41D-15 1.15D-09 XBig12= 8.89D-06 2.63D-04. 32 vectors produced by pass 4 Test12= 4.41D-15 1.15D-09 XBig12= 1.91D-10 1.92D-06. 3 vectors produced by pass 5 Test12= 4.41D-15 1.15D-09 XBig12= 3.68D-15 7.15D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 371 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 99.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 110.165 1.212 98.386 2.122 -0.648 89.174 144.585 3.925 147.047 3.836 -7.085 171.467 (Enter /mnt/data/applications/G09/g09/l716.exe) PT905.300S 2017-07-13T11:59:48.000+02:00 -18.75108 -9.98160 -9.90997 -9.90726 -9.89305 -9.88821 -9.88621 -9.88565 -9.88340 -9.87753 -0.94629 -0.73726 -0.70692 -0.69228 -0.63930 -0.59949 -0.57150 -0.52977 -0.51190 -0.45913 -0.43478 -0.41592 -0.40306 -0.39225 -0.37596 -0.36536 -0.35832 -0.35147 -0.33950 -0.33201 -0.32075 -0.31404 -0.31220 -0.29743 -0.29470 -0.29072 -0.27948 -0.27339 -0.26826 -0.19454 -0.05940 0.07103 0.08693 0.09648 0.09962 0.10181 0.12033 0.13457 0.13897 0.14532 0.14914 0.15841 0.16306 0.16682 0.17612 0.17763 0.18361 0.18871 0.18999 0.19333 0.19445 0.20414 0.20550 0.21649 0.22641 0.23535 0.24934 0.25620 0.26600 0.27235 0.28061 0.29186 0.29367 0.30471 0.31301 0.32061 0.34042 0.35510 0.36100 0.37678 0.38754 0.40733 0.42627 0.43064 0.45216 0.46079 0.47844 0.49078 0.49975 0.52505 0.53011 0.55095 0.56281 0.62590 0.67185 0.71346 0.78304 0.80034 0.85584 0.87645 0.89441 0.91660 0.92105 0.95349 0.98637 1.00447 1.01789 1.03168 1.04997 1.07019 1.07580 1.08590 1.09113 1.09744 1.10270 1.11951 1.12662 1.16420 1.19647 1.21322 1.23353 1.28649 1.32185 1.37518 1.48909 1.71427 22.42674 22.52296 22.57375 22.59804 22.62086 22.64604 22.66406 22.67660 22.69232 41.55910 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 28 O C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.216053 -0.154833 -0.393667 -0.355393 -0.352094 0.217170 -0.723336 -0.492684 -0.697697 -0.673914 0.205838 0.223036 0.190179 0.208510 0.177930 0.202075 0.190762 0.237315 0.223951 0.213578 0.229681 0.234014 0.212198 0.207409 0.216089 0.235767 0.209736 0.224433 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O C C C C C C C C C -0.216053 0.051005 0.019549 0.031046 0.040743 0.217170 -0.048491 -0.028989 -0.062001 -0.003978 0.00000 -2.81380674e-02 3.00718871e-01 -1.07218657e+00 1.10165106e+02 1.21168833e+00 9.83863786e+01 2.12172254e+00 -6.47948345e-01 8.91739727e+01 -15.8338 -4.2272 -0.0011 -0.0009 -0.0009 14.9769 21.1177 53.0562 56.2882 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 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|A|A|A 19.7786 52.8384 56.0474 88.3926 111.0174 132.9288 176.7498 191.9164 216.3254 225.2447 231.9951 259.3950 306.3048 328.5756 417.4510 480.0059 557.5081 608.2105 726.3916 746.4947 795.0528 802.9177 884.0194 896.8516 922.3741 978.3293 1004.1906 1009.6124 1026.8554 1042.9406 1060.9576 1081.2578 1103.8324 1113.7083 1120.8176 1160.0612 1214.3021 1239.7956 1250.4270 1277.0297 1286.0265 1292.4742 1319.6636 1331.6803 1349.4234 1351.1584 1383.7758 1389.4051 1397.6488 1430.5726 1454.5377 1465.5998 1470.1380 1472.7953 1475.4407 1477.5121 1478.8640 1480.3041 1486.3295 1629.9718 2952.6286 2956.2780 2966.6443 2972.0245 2973.6098 2976.0261 2978.7539 2996.5957 2997.2738 3003.3308 3022.3653 3045.7260 3068.6683 3071.2371 3072.3662 3086.4923 3092.0089 3100.0539 4.3604 1.5794 3.2911 1.7430 2.9686 2.2410 1.2996 1.8835 1.9580 1.2153 1.2836 2.4771 3.8321 3.5376 3.0264 2.7831 2.0592 2.8102 1.2244 1.7402 1.4397 1.3794 2.3144 1.5753 1.3331 2.2344 1.6550 1.9962 1.6956 2.4046 1.7862 2.2113 1.9980 2.0173 2.1940 2.3158 1.4547 1.1982 1.2738 1.2412 1.2899 1.0806 1.4823 1.4339 1.7179 1.5826 1.2180 1.2170 1.2104 1.0922 1.0770 1.0723 1.0396 1.0472 1.0655 1.0426 1.0517 1.0603 1.0795 7.6415 1.0592 1.0628 1.0595 1.0368 1.0627 1.0716 1.0442 1.0377 1.0951 1.0941 1.1016 1.1029 1.1006 1.0993 1.0995 1.1007 1.1004 1.0997 0.0010 0.0026 0.0061 0.0080 0.0216 0.0233 0.0239 0.0409 0.0540 0.0363 0.0407 0.0982 0.2118 0.2250 0.3107 0.3778 0.3771 0.6125 0.3806 0.5713 0.5362 0.5239 1.0656 0.7465 0.6682 1.2600 0.9833 1.1988 1.0534 1.5410 1.1846 1.5232 1.4344 1.4742 1.6239 1.8362 1.2638 1.0852 1.1735 1.1926 1.2569 1.0636 1.5209 1.4982 1.8431 1.7023 1.3742 1.3842 1.3931 1.3170 1.3425 1.3570 1.3238 1.3383 1.3666 1.3410 1.3552 1.3689 1.4051 11.9617 5.4407 5.4728 5.4938 5.3955 5.5365 5.5920 5.4587 5.4901 5.7964 5.8148 5.9290 6.0280 6.1065 6.1095 6.1151 6.1780 6.1983 6.2266 2.6804 0.2894 2.1319 0.4781 0.3804 0.1803 0.7420 0.9407 0.1096 0.3239 0.2242 0.0306 12.0420 1.2631 0.0847 0.4285 0.2861 0.7466 13.0788 0.1618 6.4646 4.2295 2.3579 1.2864 1.0774 45.6961 4.7446 5.1955 17.0499 4.3095 1.5752 3.1188 20.1549 17.3716 2.9652 11.4859 4.1514 0.7657 1.5499 3.4447 1.2595 1.5429 11.6911 3.9956 21.7729 1.3058 20.5532 7.0743 20.3994 21.5734 3.9089 0.2196 12.3530 16.9664 5.5281 11.4870 8.1052 16.6663 17.4903 69.6113 9.9027 22.3935 29.6459 36.9359 20.2485 74.6033 27.7254 28.3095 7.0365 12.7380 11.3569 38.1780 84.2326 53.9360 42.8638 28.0162 32.1613 28.4046 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.17 0.22 0.07 -0.02 0.08 0.03 -0.01 0.02 0.01 -0.06 -0.01 -0.01 -0.05 -0.07 -0.04 -0.02 0.08 0.03 0.03 0.09 0.07 0.16 -0.09 -0.02 -0.11 -0.10 -0.06 0.24 -0.20 -0.06 -0.03 0.09 0.02 0.01 0.03 0.01 0.02 0.00 0.00 -0.09 0.01 -0.01 -0.08 -0.01 -0.01 -0.02 -0.07 -0.04 -0.02 -0.09 -0.05 0.02 0.05 0.07 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