Gaussian 09 GINC-KIMIK2025 CBGUSER 000247475 EM64L-G09RevD.01 26-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 150.11309999999997 0 1 AuxInfo=1/0/N:5,6,10,12,9,11,4,3,8,7,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.2,12.1/rA:25O1N2CCCCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s4;s2s7;s8;s9;s2;s10s11;s3;s4;s4;s5;s5;s5;s6;s6;s6;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24409.inp" -scrdir="/scratch/" chk=000247475.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000247475 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 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 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 0 2 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 8 9 9 10 10 11 11 12 7 8 11 4 5 6 13 7 14 15 16 17 18 19 20 21 8 9 10 22 12 23 12 24 25 1.2106 1.3603 1.3551 1.5429 1.5324 1.5329 1.1208 1.5008 1.1151 1.1103 1.0938 1.0953 1.0982 1.0952 1.096 1.0951 1.5213 1.4041 1.3995 1.0915 1.396 1.0902 1.408 1.0965 1.0878 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 4 4 4 5 5 6 3 3 3 7 7 14 3 3 3 16 16 17 3 3 3 19 19 20 1 1 4 2 2 7 8 8 10 9 9 12 2 2 12 10 10 11 2 3 3 3 3 3 3 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 11 11 11 12 12 12 11 5 6 13 6 13 13 7 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 4 8 8 7 9 9 10 22 22 12 23 23 12 24 24 11 25 25 117.8822 110.8383 109.906 108.0382 110.9283 108.2535 108.7915 113.3265 110.4056 110.5163 108.4219 110.0285 103.6882 112.2152 111.2217 110.6877 107.4551 107.9486 107.0923 111.8619 110.9941 111.6873 107.1876 107.5994 107.2674 125.0337 118.9628 116.0019 117.279 122.8968 119.8183 118.5053 119.9915 121.4986 119.2859 120.1983 120.5153 122.7269 116.0273 121.2458 118.7001 120.9499 120.3498 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 8 8 5 5 5 6 6 6 13 13 13 4 4 4 6 6 6 13 13 13 4 4 4 5 5 5 13 13 13 3 3 14 14 15 15 1 1 4 4 2 2 7 7 8 8 22 22 9 9 23 23 2 2 24 24 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 8 8 11 11 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 7 9 12 24 7 14 15 7 14 15 7 14 15 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 1 8 1 8 1 8 2 9 2 9 10 22 10 22 12 23 12 23 11 25 11 25 10 25 10 25 -179.1999 -0.0875 -0.384 179.6336 70.7338 -167.4228 -53.2941 -166.288 -44.4447 69.6841 -47.7182 74.1251 -171.7461 60.1543 -179.4368 -60.5121 -62.2307 58.1782 177.103 178.4758 -61.1153 57.8094 -60.7161 179.6137 59.9592 62.209 -57.4612 -177.1157 -178.8208 61.509 -58.1455 5.5025 -174.0293 -117.4428 63.0254 129.7959 -49.7359 152.9844 -26.1565 -27.4537 153.4053 0.475 -178.7525 179.5657 0.3383 -0.3928 179.8761 178.8225 -0.9086 -0.0424 -179.863 179.6879 -0.1328 0.4509 -179.7273 -179.5676 0.2541 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 135 150 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 25 25 25 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= 4851 NPrTT= 24601 LenC2= 4528 LenP2D= 15583. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 1.68D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00143 0.00332 0.00339 0.00429 0.00467 0.01571 0.02034 0.02050 0.02074 0.02083 0.02095 0.02131 0.02274 0.03229 0.03641 0.03866 0.04757 0.04974 0.05330 0.05451 0.05518 0.05542 0.05578 0.09882 0.13390 0.15681 0.15987 0.15995 0.16000 0.16000 0.16001 0.16004 0.16011 0.16035 0.16138 0.16732 0.17472 0.21983 0.22381 0.23150 0.24471 0.24768 0.25342 0.26174 0.28531 0.29359 0.29651 0.31231 0.31638 0.32013 0.32531 0.33971 0.34060 0.34108 0.34198 0.34228 0.34314 0.34344 0.34625 0.34831 0.35022 0.35194 0.41317 0.44219 0.45364 0.45813 0.52507 0.53641 0.85384 RFO step: Lambda=-6.76009393D-08. 1 2 0.00122323 0.00000077 0.00000038 0.00000011 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 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 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 2.39158 2.59295 2.57334 2.92018 2.92483 2.92198 2.09409 2.87581 2.10050 2.09307 2.09345 2.08971 2.08587 2.09288 2.08959 2.09116 2.86387 2.68026 2.66494 2.06734 2.67360 2.06915 2.67558 2.07117 2.06848 2.05300 1.94000 1.92244 1.88251 1.93676 1.88026 1.90017 2.00055 1.93356 1.94792 1.85951 1.89799 1.81294 1.93202 1.93333 1.93976 1.88109 1.89416 1.88153 1.93633 1.93533 1.94593 1.87901 1.88168 1.88296 2.14697 2.08145 2.05452 2.05361 2.14365 2.08592 2.07417 2.06913 2.13989 2.07288 2.10531 2.10499 2.15175 2.02417 2.10726 2.07092 2.11668 2.09559 -3.13929 -0.00053 -0.00129 3.14092 1.23267 -2.94575 -0.93467 -2.89655 -0.79178 1.21930 -0.82488 1.27988 -2.99222 1.06723 -3.13033 -1.03908 -1.07853 1.00710 3.09835 3.12614 -1.07141 1.01984 -1.05742 3.13863 1.04014 1.09844 -0.98870 -3.08719 -3.11823 1.07781 -1.02068 0.17860 -2.98713 -1.96659 1.15086 2.37221 -0.79352 -3.13684 0.00749 0.02796 -3.11090 0.00185 -3.14011 3.14056 -0.00140 -0.00136 3.14074 3.14062 -0.00047 -0.00031 3.14083 3.14078 -0.00126 0.00171 -3.13944 -3.14052 0.00152 0.00011 -0.00002 0.00006 0.00000 0.00000 0.00001 0.00000 0.00009 -0.00003 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00006 -0.00001 0.00003 -0.00001 0.00001 0.00000 -0.00003 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00003 0.00002 0.00000 -0.00002 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00001 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 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00011 0.00000 0.00004 0.00005 0.00001 0.00007 -0.00001 0.00018 -0.00001 -0.00007 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 0.00013 -0.00003 0.00003 -0.00003 0.00003 -0.00001 -0.00005 0.00001 -0.00001 0.00003 -0.00003 0.00010 -0.00003 0.00001 -0.00005 0.00000 -0.00008 -0.00005 0.00010 -0.00011 -0.00002 0.00017 -0.00003 0.00001 0.00002 -0.00005 -0.00001 0.00006 -0.00005 0.00009 -0.00001 -0.00001 -0.00002 0.00001 -0.00014 -0.00004 0.00019 0.00007 -0.00002 -0.00005 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00005 -0.00002 0.00001 0.00003 -0.00003 -0.00024 -0.00008 -0.00006 -0.00005 -0.00048 -0.00071 -0.00047 -0.00042 -0.00066 -0.00042 -0.00038 -0.00062 -0.00038 0.00007 0.00000 0.00009 -0.00004 -0.00011 -0.00002 -0.00001 -0.00008 0.00001 -0.00024 -0.00025 -0.00031 -0.00020 -0.00022 -0.00028 -0.00027 -0.00028 -0.00034 0.00140 0.00168 0.00159 0.00188 0.00146 0.00175 0.00071 0.00056 0.00044 0.00028 0.00014 0.00016 0.00030 0.00033 -0.00006 -0.00035 -0.00008 -0.00038 -0.00007 0.00005 0.00022 0.00034 0.00013 0.00002 0.00012 0.00001 0.00003 -0.00006 0.00007 -0.00005 0.00001 -0.00006 0.00002 0.00014 -0.00006 0.00002 0.00002 0.00000 0.00000 0.00002 -0.00001 0.00001 0.00005 0.00001 0.00004 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00002 -0.00001 0.00004 -0.00002 0.00001 0.00000 -0.00018 0.00004 0.00011 -0.00005 -0.00012 0.00024 0.00003 -0.00003 -0.00002 -0.00003 0.00000 0.00005 -0.00001 -0.00007 -0.00001 0.00003 0.00003 0.00004 0.00001 0.00004 -0.00005 -0.00002 0.00005 -0.00003 -0.00004 0.00012 -0.00008 0.00001 -0.00001 0.00001 -0.00001 -0.00003 0.00004 0.00001 0.00000 0.00000 0.00052 -0.00040 0.00004 0.00020 0.00009 -0.00007 0.00031 0.00005 -0.00012 0.00027 0.00007 -0.00010 0.00028 -0.00004 -0.00008 -0.00005 0.00000 -0.00004 -0.00001 0.00000 -0.00003 -0.00001 -0.00038 -0.00036 -0.00035 -0.00042 -0.00041 -0.00040 -0.00042 -0.00040 -0.00039 0.00027 0.00013 0.00038 0.00024 0.00019 0.00004 -0.00090 -0.00001 -0.00076 0.00013 0.00056 0.00055 -0.00038 -0.00038 -0.00034 -0.00034 -0.00033 -0.00034 0.00000 -0.00010 0.00000 -0.00010 0.00016 0.00026 -0.00001 0.00009 0.00015 -0.00006 0.00011 0.00000 0.00002 0.00001 0.00001 0.00032 -0.00007 -0.00005 0.00003 -0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00018 -0.00002 0.00007 -0.00004 0.00003 0.00000 -0.00007 0.00000 0.00000 0.00002 -0.00005 0.00009 0.00001 -0.00001 -0.00004 0.00000 -0.00026 -0.00001 0.00022 -0.00016 -0.00014 0.00040 0.00001 -0.00003 0.00000 -0.00008 -0.00001 0.00010 -0.00006 0.00002 -0.00002 0.00002 0.00001 0.00004 -0.00013 0.00000 0.00014 0.00005 0.00003 -0.00008 -0.00004 0.00013 -0.00009 0.00001 -0.00002 0.00001 -0.00004 0.00002 0.00002 0.00001 0.00002 -0.00004 0.00028 -0.00048 -0.00002 0.00015 -0.00039 -0.00079 -0.00016 -0.00037 -0.00077 -0.00015 -0.00031 -0.00072 -0.00009 0.00003 -0.00008 0.00004 -0.00004 -0.00015 -0.00003 0.00000 -0.00011 0.00000 -0.00062 -0.00062 -0.00067 -0.00063 -0.00062 -0.00067 -0.00068 -0.00068 -0.00073 0.00167 0.00181 0.00197 0.00211 0.00165 0.00179 -0.00019 0.00055 -0.00032 0.00041 0.00070 0.00072 -0.00008 -0.00005 -0.00039 -0.00069 -0.00042 -0.00071 -0.00007 -0.00006 0.00023 0.00024 0.00029 0.00028 0.00011 0.00010 2.39173 2.59289 2.57345 2.92019 2.92484 2.92199 2.09410 2.87613 2.10043 2.09302 2.09348 2.08970 2.08586 2.09289 2.08958 2.09115 2.86405 2.68024 2.66501 2.06730 2.67363 2.06915 2.67551 2.07117 2.06849 2.05302 1.93995 1.92252 1.88252 1.93675 1.88021 1.90016 2.00029 1.93355 1.94814 1.85935 1.89784 1.81334 1.93203 1.93330 1.93977 1.88101 1.89415 1.88164 1.93626 1.93535 1.94591 1.87903 1.88169 1.88300 2.14683 2.08145 2.05466 2.05366 2.14368 2.08584 2.07413 2.06926 2.13980 2.07290 2.10529 2.10500 2.15171 2.02419 2.10728 2.07093 2.11670 2.09555 -3.13902 -0.00101 -0.00131 3.14107 1.23228 -2.94654 -0.93483 -2.89692 -0.79255 1.21916 -0.82520 1.27917 -2.99231 1.06726 -3.13040 -1.03904 -1.07857 1.00696 3.09832 3.12614 -1.07153 1.01984 -1.05804 3.13801 1.03947 1.09782 -0.98932 -3.08786 -3.11891 1.07713 -1.02141 0.18028 -2.98531 -1.96462 1.15297 2.37386 -0.79173 -3.13702 0.00803 0.02764 -3.11049 0.00254 -3.13940 3.14049 -0.00145 -0.00175 3.14005 3.14021 -0.00118 -0.00038 3.14078 3.14101 -0.00102 0.00200 -3.13916 -3.14041 0.00161 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000109 0.000018 0.004268 0.001223 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.834299e-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 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 8 9 9 10 10 11 11 12 7 8 11 4 5 6 13 7 14 15 16 17 18 19 20 21 8 9 10 22 12 23 12 24 25 1.2656 1.3721 1.3618 1.5453 1.5478 1.5462 1.1081 1.5218 1.1115 1.1076 1.1078 1.1058 1.1038 1.1075 1.1058 1.1066 1.5155 1.4183 1.4102 1.094 1.4148 1.0949 1.4159 1.096 1.0946 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-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 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 8 4 4 4 5 5 6 3 3 3 7 7 14 3 3 3 16 16 17 3 3 3 19 19 20 1 1 4 2 2 7 8 8 10 9 9 12 2 2 12 10 10 11 2 3 3 3 3 3 3 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 11 11 11 12 12 12 11 5 6 13 6 13 13 7 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 4 8 8 7 9 9 10 22 22 12 23 23 12 24 24 11 25 25 117.6283 111.1537 110.1474 107.8596 110.9679 107.7308 108.8714 114.6229 110.7848 111.6075 106.5419 108.7466 103.8739 110.6966 110.7716 111.1401 107.7785 108.5275 107.8038 110.9433 110.8863 111.4937 107.6593 107.8122 107.8854 123.0121 119.2581 117.7156 117.663 122.8221 119.5147 118.841 118.5524 122.6066 118.7675 120.6254 120.607 123.2861 115.9766 120.7373 118.6548 121.2766 120.0685 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 8 8 5 5 5 6 6 6 13 13 13 4 4 4 6 6 6 13 13 13 4 4 4 5 5 5 13 13 13 3 3 14 14 15 15 1 1 4 4 2 2 7 7 8 8 22 22 9 9 23 23 2 2 24 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 8 8 11 11 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 7 9 12 24 7 14 15 7 14 15 7 14 15 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 1 8 1 8 1 8 2 9 2 9 10 22 10 22 12 23 12 23 11 25 11 25 10 25 10 -179.8681 -0.0302 -0.0737 179.9615 70.6267 -168.779 -53.5524 -165.96 -45.3656 69.861 -47.2624 73.332 -171.4414 61.1476 -179.3545 -59.5346 -61.7951 57.7028 177.5227 179.1147 -61.3874 58.4324 -60.5854 179.8302 59.5954 62.9361 -56.6482 -176.8831 -178.6614 61.7542 -58.4806 10.2333 -171.1497 -112.6776 65.9395 135.9178 -45.4652 -179.7274 0.429 1.6018 -178.2417 0.1059 -179.9153 179.941 -0.0803 -0.0778 179.951 179.9444 -0.0269 -0.0177 179.9564 179.9536 -0.0723 0.098 -179.8764 -179.9387 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 150.11309999999997 AuxInfo=1/0/N:5,6,10,12,9,11,4,3,8,7,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.2,12.1/rA:25O1N2CCCCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s4;s2s7;s8;s9;s2;s10s11;s3;s4;s4;s5;s5;s5;s6;s6;s6;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.510486 0.000000 2.841053 4.398789 0.000000 2.409140 2.870924 1.542864 0.000000 3.169255 5.188450 1.532380 2.531936 0.000000 4.320783 5.209779 1.532866 2.518049 2.525063 0.000000 1.210570 2.462069 2.542978 1.500834 3.137266 3.860909 0.000000 2.358689 1.360325 3.930798 2.562961 4.474568 5.076852 1.521295 0.000000 2.856855 2.428364 5.023648 3.810833 5.278769 6.305849 2.531863 1.404144 0.000000 4.236192 2.812255 6.277461 4.938487 6.574138 7.455400 3.808080 2.409537 1.399500 0.000000 4.648225 1.355115 5.741653 4.206511 6.454962 6.512140 3.707397 2.326150 2.756747 2.412235 0.000000 4.980308 2.425224 6.588178 5.104872 7.091445 7.551319 4.273653 2.752544 2.412201 1.395981 1.407963 0.000000 2.602284 4.754066 1.120798 2.169687 2.163398 2.170878 2.688886 4.169276 5.178901 6.486123 6.102102 6.886976 0.000000 3.092185 2.678398 2.196283 1.115121 3.492790 2.653073 2.133954 2.833328 4.215651 5.176361 3.978752 5.087179 2.609847 0.000000 3.167081 2.872637 2.194085 1.110319 2.736462 2.852998 2.150990 2.757995 3.932832 4.910106 4.067188 4.971214 3.099149 1.749938 0.000000 3.844703 5.249254 2.193648 2.806285 1.093821 2.818111 3.562699 4.663998 5.455432 6.639796 6.428848 7.072608 3.096688 3.763874 2.555947 0.000000 3.962530 6.237123 2.182395 3.493541 1.095263 2.771862 4.111628 5.513228 6.285590 7.610215 7.523451 8.164876 2.514640 4.343373 3.760627 1.764868 0.000000 2.558630 5.072138 2.177928 2.788059 1.098237 3.483423 2.826105 4.115898 4.669518 6.007512 6.277038 6.713412 2.486501 3.849129 3.067110 1.772836 1.764311 0.000000 4.885143 5.267364 2.190788 2.788617 2.813474 1.095243 4.243964 5.271384 6.502331 7.555592 6.485342 7.554665 3.100597 2.948192 2.681662 2.665556 3.155190 3.829626 0.000000 4.945942 6.255625 2.180493 3.482325 2.763194 1.095955 4.695342 6.019586 7.182022 8.394104 7.573734 8.573322 2.522960 3.692654 3.844063 3.147394 2.557922 3.764304 1.763541 0.000000 4.634544 5.123773 2.188501 2.779856 3.488267 1.095090 4.098282 5.192387 6.511520 7.583634 6.391100 7.538422 2.511001 2.458565 3.252563 3.836163 3.773277 4.335946 1.767506 1.764323 0.000000 2.602430 3.403805 5.091921 4.139627 5.119379 6.508765 2.732025 2.166856 1.091513 2.178587 3.847381 3.413366 5.137562 4.729559 4.356321 5.389347 6.038520 4.326015 6.786969 7.270098 6.827703 0.000000 4.936140 3.902486 7.171162 5.907304 7.333611 8.417479 4.692455 3.404370 2.163822 1.090233 3.409034 2.164015 7.338639 6.216896 5.874481 7.398962 8.338282 6.659599 8.527135 9.319222 8.595008 2.518242 0.000000 5.562437 2.083870 6.312098 4.782276 7.140074 6.867693 4.545814 3.301304 3.852585 3.417720 1.096456 2.187719 6.719423 4.353283 4.574086 7.056000 8.194328 7.091596 6.760328 7.955208 6.626701 4.942644 4.334468 0.000000 6.053806 3.399773 7.650638 6.151274 8.149014 8.564260 5.360730 3.839876 3.406976 2.166575 2.171049 1.087809 7.963319 6.078127 5.960917 8.082598 9.228228 7.773021 8.519959 9.602435 8.517777 4.328827 2.509022 2.526357 0.000000 2.2978096 0.4650552 0.4099545 -9.93471 -9.92996 -9.92646 -9.89498 -9.89238 -9.87164 -9.86661 -0.98562 -0.88475 -0.75033 -0.73153 -0.71552 -0.65062 -0.60796 -0.59298 -0.58429 -0.52227 -0.48924 -0.46316 -0.45408 -0.43020 -0.41340 -0.40840 -0.39313 -0.38020 -0.37029 -0.36609 -0.35720 -0.34033 -0.33505 -0.32891 -0.31222 -0.28506 -0.27952 -0.27704 -0.27220 -0.25321 -0.22575 -0.19807 -0.09446 -0.06882 -0.01946 0.08085 0.08922 0.09773 0.11880 0.12002 0.12180 0.12553 0.13275 0.14353 0.15503 0.15891 0.17313 0.17882 0.18652 0.18975 0.20483 0.20884 0.21566 0.22585 0.23079 0.24244 0.25409 0.25599 0.26502 0.27700 0.28375 0.29493 0.30876 0.31247 0.31441 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137 138 139 140 141 142 143 144 145 146 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 -18.75972 -14.01157 -9.98692 -9.94970 -9.94926 -9.93471 -9.92996 -9.92646 -9.89498 -9.89238 -9.87164 -9.86661 -0.98562 -0.88475 -0.75033 -0.73153 -0.71552 -0.65062 -0.60796 -0.59298 -0.58429 -0.52227 -0.48924 -0.46316 -0.45408 -0.43020 -0.41340 -0.40840 -0.39313 -0.38020 -0.37029 -0.36609 -0.35720 -0.34033 -0.33505 -0.32891 -0.31222 -0.28506 -0.27952 -0.27704 -0.27220 -0.25321 -0.22575 -0.19807 -0.09446 -0.06882 -0.01946 0.08085 0.08922 0.09773 0.11880 0.12002 0.12180 0.12553 0.13275 0.14353 0.15503 0.15891 0.17313 0.17882 0.18652 0.18975 0.20483 0.20884 0.21566 0.22585 0.23079 0.24244 0.25409 0.25599 0.26502 0.27700 0.28375 0.29493 0.30876 0.31247 0.31441 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4.244431 2.843528 6.372003 5.034325 6.759185 7.565350 3.823449 2.435178 1.410224 0.000000 4.738782 1.361751 5.753550 4.224265 6.315722 6.562712 3.718213 2.338819 2.772441 2.434641 0.000000 5.038556 2.444443 6.647195 5.168897 7.115719 7.638421 4.290724 2.775288 2.431216 1.414806 1.415854 0.000000 2.604558 4.868180 1.108146 2.160155 2.160600 2.174232 2.718868 4.204549 5.163049 6.501269 6.212156 6.956205 0.000000 3.085979 2.875986 2.200567 1.111536 3.513913 2.679513 2.124769 2.870031 4.179012 5.188541 4.155049 5.181057 2.600030 0.000000 3.227448 2.602274 2.208006 1.107606 2.772457 2.883967 2.150844 2.756101 4.127763 5.078573 3.885708 4.982467 3.094990 1.747204 0.000000 3.955045 4.948137 2.198800 2.818535 1.107806 2.820866 3.613762 4.687097 5.771049 6.899326 6.177105 7.078761 3.091771 3.777668 2.585435 0.000000 4.040499 6.102364 2.198264 3.516234 1.105827 2.788316 4.171498 5.551602 6.495575 7.791663 7.413421 8.201417 2.514850 4.366214 3.804081 1.788349 0.000000 2.659838 4.878275 2.201402 2.810655 1.103796 3.515754 2.879882 4.133918 4.905372 6.189434 6.112482 6.717375 2.499957 3.868690 3.095493 1.795191 1.785397 0.000000 4.943532 5.175834 2.200379 2.796980 2.833410 1.107506 4.279092 5.308581 6.657715 7.710464 6.427848 7.612914 3.103295 2.973853 2.703321 2.653991 3.175794 3.852437 0.000000 4.993748 6.290894 2.198344 3.504828 2.781362 1.105765 4.750739 6.078952 7.281937 8.507663 7.625951 8.662773 2.535030 3.726350 3.882528 3.147342 2.562499 3.792875 1.786698 0.000000 4.660960 5.284273 2.206646 2.796938 3.521154 1.106593 4.139369 5.255586 6.525395 7.635174 6.557066 7.651635 2.523388 2.484101 3.278735 3.848863 3.798836 4.376842 1.789109 1.788534 0.000000 2.490352 3.417317 5.182299 4.219981 5.468097 6.588653 2.711545 2.166040 1.093987 2.201871 3.864546 3.443679 5.040936 4.603118 4.633419 5.901477 6.360656 4.731560 6.983510 7.357290 6.759392 0.000000 4.924802 3.938474 7.289545 6.022470 7.611008 8.545448 4.713758 3.436091 2.181941 1.094948 3.435497 2.185878 7.331464 6.198721 6.118510 7.799455 8.607298 6.944824 8.738102 9.452352 8.620886 2.557614 0.000000 5.674310 2.088793 6.301515 4.779523 6.895135 6.903919 4.560390 3.314403 3.867999 3.437183 1.096015 2.189097 6.867562 4.597664 4.277468 6.627474 7.986397 6.821287 6.625143 7.992281 6.850329 4.959330 4.357256 0.000000 6.119933 3.420945 7.713485 6.219418 8.168972 8.656250 5.384294 3.869102 3.435295 2.192676 2.180774 1.094595 8.041943 6.183239 5.970342 8.078061 9.260753 7.771680 8.577832 9.696758 8.642100 4.373444 2.540586 2.524466 0.000000 2.2655626 0.4552592 0.4030416 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= 144 144 144 144 144 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 4851 NPrTT= 24601 LenC2= 4524 LenP2D= 15534. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 1.62D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 144 144 144 144 144 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -517.879403446583 -517.967932575341 -0.088529128759 -518.058948265093 -0.091015689752 -517.274411865466 0.784536399627 -518.044558666826 -0.770146801360 -518.133347297774 -0.088788630948 -518.134974399327 -0.001627101553 -518.135190108858 -0.000215709531 -518.135240609102 -0.000050500244 -518.135243220423 -0.000002611320 -518.135421627391 -0.000178406968 -518.135421639557 -0.000000012165 -518.135421772139 -0.000000132582 -518.135421842270 -0.000000070132 -518.135421855200 -0.000000012930 -518.135421855678 -0.000000000477 -518.135421855711 -0.000000000034 -518.135421855725 -0.000000000014 -518.135421856 18 5.160074764098e+02 -2.527814317602e+03 8.328530056633e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255034. IVT= 84300 IEndB= 84300 NGot= 939524096 MDV= 881857251 LenX= 881857251 LenY= 881835494 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.04828980e+00 -4.92560155e-01 -3.95829558e-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 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.020600314 0.075357099 0.006746946 -0.004416413 -0.008565092 0.000301441 0.000947984 0.001378440 0.006442160 -0.012231615 -0.009394883 0.004790540 0.001034491 0.008509687 0.000353394 -0.002918394 0.001207019 0.002191442 0.030632950 -0.065939658 -0.007287889 -0.007766527 0.000231981 0.001634505 -0.001234462 0.008870051 -0.001301483 0.005401248 0.010427694 -0.004535732 0.001095551 -0.005739564 0.002575807 0.005829918 -0.009406491 0.002758350 0.001307127 -0.004602745 -0.005658952 0.001984812 0.003108079 -0.002284843 0.001471821 0.001414133 0.000384009 0.001443722 -0.007264970 -0.005395523 -0.006811945 0.001853041 0.000112956 0.002242024 0.003087140 -0.000768079 0.002009134 -0.004952136 -0.005935173 -0.006346885 0.002399198 -0.000510975 0.001615128 -0.003171846 0.006714241 -0.001863214 0.001087315 -0.000148298 0.002548520 0.001865530 -0.001324014 0.000452178 0.000382491 -0.000019069 0.004173162 -0.002141509 0.000164237 0.075357099 0.013105982 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -518.143571983082 -518.143645410076 -0.000073426994 -518.143621691343 0.000023718733 -518.143621307311 0.000000384032 -518.143621919435 -0.000000612124 -518.143621982364 -0.000000062929 -518.143621994874 -0.000000012510 -518.143621998680 -0.000000003806 -518.143621998844 -0.000000000164 -518.143621998867 -0.000000000023 -518.143621998866 0.000000000002 -518.143621999 11 5.155110520641e+02 -2.515314661366e+03 8.269390701202e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255034. IVT= 84300 IEndB= 84300 NGot= 939524096 MDV= 881857251 LenX= 881857251 LenY= 881835494 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= 10731 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 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 -18.758262 -14.016642 -9.990251 -9.956467 -9.953257 -9.940585 -9.936453 -9.930702 -9.895081 -9.894204 -9.875469 -9.869458 -0.953163 -0.881933 -0.748380 -0.727036 -0.714409 -0.648005 -0.603384 -0.594350 -0.583654 -0.522302 -0.488274 -0.463696 -0.451361 -0.426415 -0.411274 -0.406332 -0.385457 -0.380368 -0.370218 -0.366509 -0.350975 -0.338107 -0.329538 -0.323816 -0.309132 -0.284308 -0.278594 -0.276037 -0.271556 -0.252839 -0.226588 -0.200736 -0.107360 -0.073107 -0.020435 0.079567 0.088177 0.096147 0.113635 0.116295 0.119702 0.125787 0.136623 0.143979 0.152373 0.156007 0.170722 0.175113 0.182209 0.185921 0.197884 0.206153 0.216512 0.218924 0.222938 0.238747 0.250279 0.254163 0.260787 0.278842 0.280466 0.294014 0.303049 0.307737 0.311857 0.322388 0.326959 0.334170 0.346131 0.350453 0.356523 0.371448 0.372065 0.379824 0.386283 0.388728 0.406449 0.434791 0.453847 0.467807 0.478766 0.488829 0.501456 0.515822 0.543687 0.557579 0.567700 0.582874 0.597411 0.629451 0.642644 0.668567 0.713508 0.768953 0.787805 0.796434 0.828842 0.856972 0.875782 0.891174 0.921858 0.946413 0.957112 0.978089 0.992684 1.048854 1.057686 1.065587 1.095130 1.113086 1.129195 1.141738 1.146807 1.170196 1.199667 1.254445 1.273512 1.320144 1.387880 1.444402 1.466758 1.675008 22.320686 22.451576 22.506250 22.541518 22.597233 22.630948 22.648700 22.664905 22.691640 22.722861 31.521465 41.542980 29.116989 22.045742 15.955581 15.953464 15.955359 15.955783 15.955406 15.954021 15.959893 15.955030 15.957105 15.957129 2.611303 1.856129 1.684169 1.498581 1.606434 1.513136 1.342770 1.580471 1.595138 1.451243 1.276096 1.376923 1.435295 1.372394 1.077508 1.257935 1.376112 1.148264 1.413305 1.194363 1.307207 1.643347 1.161652 1.269435 1.334994 1.336734 1.311836 1.274557 1.167441 1.356413 1.944939 2.257900 1.791297 1.539720 1.774596 1.892016 1.117070 1.247353 1.290409 1.173544 1.175827 1.029054 1.088600 1.319510 1.040155 1.396664 1.095030 1.311538 1.258468 1.320524 1.235369 1.023227 1.157359 1.295118 1.359264 1.513469 1.472724 1.324838 1.435211 1.549159 1.284457 1.526409 1.514001 1.986591 1.469709 1.563772 1.396241 1.594860 1.454724 1.952627 1.350906 1.581402 1.783009 1.686450 1.506685 1.944917 2.049852 2.340613 2.388367 2.343784 2.512792 2.148723 2.117104 2.381860 2.155259 2.646061 2.003991 2.722534 2.537203 2.254702 2.159681 2.234183 2.208210 2.372824 2.486658 2.297666 2.663492 3.057849 2.879326 2.762911 2.780610 2.939520 2.872403 3.102456 2.931397 2.684148 2.817325 2.735567 2.687242 2.821272 2.579470 2.595443 2.603795 2.632598 2.714448 2.615875 2.671355 2.824276 3.182894 3.184448 3.342686 5.156887 57.410215 57.415047 57.405208 57.413006 57.399068 57.396705 57.397553 57.386575 57.374306 57.384754 80.069815 105.844325 5.155110520641D+02 PT1049.500S 2018-01-26T03:19:09.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O N C C C C C C C C C C H H H H H H H H H H H H H -0.168618 -0.012068 -0.013732 -0.513070 -0.729944 -0.730350 0.143667 0.007602 -0.287318 -0.187965 -0.373935 -0.169401 0.216588 0.261607 0.238389 0.201377 0.214865 0.251876 0.208888 0.220407 0.216855 0.273100 0.246892 0.246031 0.238256 0.00000 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-0.13337 -0.15675 0.29924 0.31516 -0.12592 -0.44689 -0.59376 -0.07844 0.16440 -0.32484 0.30190 0.11183 -0.55292 -0.23145 -0.44034 0.02322 -0.08018 0.40601 -0.04070 0.97322 0.15474 0.35140 0.23312 -0.49524 1.34460 0.62696 1.70476 -0.66167 -0.83518 -0.33968 -0.17213 0.41973 -0.21122 -1.07697 -0.86857 0.49754 -0.75916 -0.25628 -0.62263 -1.32862 -1.72101 -0.58583 2.00064 -2.03027 0.27523 1.00620 0.41235 -0.78414 -0.14227 0.27473 -0.30469 0.82770 0.29799 -0.26872 0.59367 0.53543 0.89268 -0.16650 0.21784 0.12317 0.28056 0.43215 -0.06990 -0.05469 -2.01387 -1.43970 0.32134 -0.85014 -0.92990 0.07365 1.88577 1.63305 2.20150 0.52255 1.69689 0.07380 2.10995 -0.06825 -0.04426 -0.09707 0.03553 -0.02391 0.05206 0.06474 -0.00005 0.03890 0.02510 0.04010 0.02281 -0.00081 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13254 0.85915 0.97590 0.87126 1.33834 1.07599 0.95012 0.43780 0.22176 0.35261 1.15977 0.83028 0.88947 0.75865 1.06872 1.03637 0.81323 0.09962 0.07751 0.28131 1.17433 0.81419 0.72339 0.54729 0.83929 0.89484 0.87447 0.03169 0.06640 0.05987 1.17425 0.81410 0.72540 0.65777 0.87073 0.89610 0.91889 0.06891 0.13966 0.23694 1.17426 0.81433 0.72492 0.69321 0.91989 0.91818 0.86346 0.23484 0.22737 0.14238 1.17427 0.81430 0.72460 0.69982 0.89768 0.89073 0.91017 0.19843 0.18127 0.22363 1.17468 0.81371 0.79447 0.36945 0.92929 0.86932 0.64449 0.04840 0.02314 0.17451 1.17442 0.81385 0.76609 0.44858 0.92707 0.86892 0.77116 -0.01083 0.00182 0.23367 1.17439 0.81403 0.75768 0.53272 0.91695 0.96440 0.72697 -0.02155 0.19051 0.21270 1.17444 0.81414 0.75953 0.52257 0.93804 0.92937 0.72942 0.06666 0.02542 0.23238 1.17443 0.81415 0.77062 0.49476 0.86968 0.96382 0.74792 0.13569 0.17571 0.22069 1.17443 0.81415 0.76007 0.51209 0.94341 0.91801 0.74099 0.12594 -0.06581 0.23844 0.51417 0.26373 0.50352 0.25373 0.50410 0.24312 0.51030 0.29325 0.51156 0.27864 0.51081 0.24220 0.51042 0.28450 0.51127 0.27228 0.51156 0.27729 0.50759 0.21026 0.51413 0.24041 0.51592 0.23797 0.51286 0.25157 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 O N C C C C C C C C C C H H H H H H H H H H H H H -0.215457 -0.014934 -0.025768 -0.502750 -0.712840 -0.714903 0.158530 0.005264 -0.268814 -0.191955 -0.367469 -0.161736 0.222102 0.242748 0.252779 0.196449 0.209800 0.246983 0.205082 0.216447 0.211151 0.282150 0.245461 0.246107 0.235573 0.00000 1.19412891e+00 -5.18259112e-01 3.24264485e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.0352 -1.3173 0.0824 3.3097 -57.4762 -74.6483 -73.6593 2.2578 -0.5410 -0.0858 11.1184 -6.0537 -5.0648 2.2578 -0.5410 -0.0858 82.8731 -0.8656 16.0542 29.7365 1.1512 4.3410 1.6048 2.6650 2.8287 -0.7342 -2773.3805 -544.6434 -222.3143 -42.5564 -67.2144 -4.7064 30.5568 -74.3592 29.4488 -561.7743 -579.1771 -129.7502 9.5267 -18.7219 1.1171 0 -518.143622 5.125E-9 3.244E-5 8.2662818,-4.500761,-3.7655208,1.6786373,-0.4021898,-0.0638042 C01 [X(C10H13N1O1)] 1.1941289 -0.5182591 0.0324264 @ -0.000043230 0.000102100 -0.000011002 -0.000042243 0.000053663 0.000017470 0.000023752 -0.000005815 0.000005613 -0.000092555 -0.000131984 0.000040577 0.000003327 0.000026578 -0.000000627 -0.000024970 -0.000004358 0.000010076 0.000049798 -0.000023109 0.000018110 0.000067627 -0.000042935 -0.000056741 -0.000070736 0.000026829 0.000006469 0.000027732 0.000008777 0.000021545 0.000081318 -0.000006820 -0.000000663 -0.000019142 -0.000014349 0.000002194 -0.000008275 0.000001862 -0.000003666 0.000003630 0.000031914 -0.000017491 0.000016939 0.000022946 -0.000014121 -0.000003106 -0.000009079 -0.000005457 -0.000001955 -0.000017876 0.000000728 0.000001272 -0.000011877 0.000003886 0.000006447 -0.000004875 -0.000005526 0.000003810 -0.000010096 0.000000604 0.000006648 -0.000007225 -0.000007357 0.000012599 -0.000004907 0.000018312 -0.000006046 0.000008905 -0.000019378 0.000007140 0.000006263 -0.000002060 0.000000217 0.000005468 -0.000001497 150.11309999999997 AuxInfo=1/0/N:5,6,10,12,9,11,4,3,8,7,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.2,12.1/rA:25O1N2CCCCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s4;s2s7;s8;s9;s2;s10s11;s3;s4;s4;s5;s5;s5;s6;s6;s6;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000247475 EM64L-G09RevD.01 26-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C10H13NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 150.11309999999997 0 1 AuxInfo=1/0/N:5,6,10,12,9,11,4,3,8,7,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.2,12.1/rA:25O1N2CCCCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s4;s2s7;s8;s9;s2;s10s11;s3;s4;s4;s5;s5;s5;s6;s6;s6;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6013.inp" -scrdir="/scratch/" chk=000247475-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 000247475 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 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 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 0 2 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000183 0.000054 0.048195 0.013608 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.995534e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 654.7209291460 146 340 146 44 44 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 25 25 25 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 0 150.11309999999997 AuxInfo=1/0/N:5,6,10,12,9,11,4,3,8,7,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.2,12.1/rA:25O1N2CCCCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s4;s2s7;s8;s9;s2;s10s11;s3;s4;s4;s5;s5;s5;s6;s6;s6;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.613649 0.000000 2.883980 4.392686 0.000000 2.452788 2.863567 1.545295 0.000000 3.252597 5.014976 1.547751 2.551408 0.000000 4.367949 5.241440 1.546245 2.534721 2.549353 0.000000 1.265570 2.471907 2.581366 1.521812 3.188830 3.907963 0.000000 2.402745 1.372130 3.967050 2.599591 4.502231 5.131965 1.515495 0.000000 2.835775 2.450337 5.113290 3.898794 5.500743 6.400849 2.535007 1.418334 0.000000 4.244431 2.843528 6.372002 5.034324 6.759185 7.565350 3.823449 2.435178 1.410224 0.000000 4.738781 1.361752 5.753550 4.224265 6.315722 6.562713 3.718213 2.338820 2.772441 2.434641 0.000000 5.038555 2.444444 6.647195 5.168897 7.115719 7.638421 4.290724 2.775289 2.431216 1.414806 1.415854 0.000000 2.604558 4.868180 1.108146 2.160155 2.160600 2.174232 2.718869 4.204549 5.163049 6.501269 6.212156 6.956205 0.000000 3.085979 2.875986 2.200568 1.111536 3.513913 2.679513 2.124769 2.870031 4.179011 5.188541 4.155050 5.181058 2.600031 0.000000 3.227448 2.602274 2.208007 1.107607 2.772457 2.883968 2.150844 2.756101 4.127762 5.078572 3.885709 4.982467 3.094990 1.747205 0.000000 3.955045 4.948137 2.198799 2.818535 1.107806 2.820866 3.613762 4.687097 5.771048 6.899325 6.177105 7.078760 3.091771 3.777668 2.585434 0.000000 4.040499 6.102364 2.198264 3.516234 1.105826 2.788317 4.171498 5.551602 6.495574 7.791662 7.413421 8.201417 2.514850 4.366214 3.804081 1.788349 0.000000 2.659838 4.878275 2.201402 2.810656 1.103797 3.515754 2.879883 4.133918 4.905372 6.189434 6.112483 6.717375 2.499958 3.868691 3.095493 1.795191 1.785397 0.000000 4.943532 5.175834 2.200380 2.796980 2.833410 1.107506 4.279092 5.308581 6.657714 7.710464 6.427849 7.612915 3.103295 2.973853 2.703322 2.653991 3.175794 3.852437 0.000000 4.993748 6.290894 2.198344 3.504828 2.781362 1.105765 4.750739 6.078952 7.281936 8.507663 7.625951 8.662773 2.535031 3.726350 3.882529 3.147341 2.562499 3.792875 1.786698 0.000000 4.660959 5.284273 2.206646 2.796938 3.521154 1.106593 4.139369 5.255585 6.525394 7.635174 6.557066 7.651636 2.523388 2.484101 3.278736 3.848863 3.798836 4.376842 1.789109 1.788534 0.000000 2.490352 3.417318 5.182299 4.219981 5.468097 6.588653 2.711545 2.166040 1.093987 2.201870 3.864546 3.443679 5.040936 4.603118 4.633419 5.901477 6.360656 4.731560 6.983510 7.357290 6.759392 0.000000 4.924801 3.938474 7.289544 6.022470 7.611008 8.545447 4.713758 3.436091 2.181941 1.094947 3.435496 2.185878 7.331464 6.198720 6.118509 7.799454 8.607297 6.944824 8.738102 9.452352 8.620886 2.557614 0.000000 5.674310 2.088793 6.301515 4.779523 6.895135 6.903919 4.560390 3.314403 3.867999 3.437183 1.096015 2.189098 6.867562 4.597663 4.277468 6.627474 7.986397 6.821288 6.625143 7.992280 6.850329 4.959331 4.357255 0.000000 6.119932 3.420945 7.713484 6.219417 8.168972 8.656250 5.384294 3.869102 3.435295 2.192677 2.180774 1.094595 8.041943 6.183239 5.970342 8.078060 9.260752 7.771680 8.577832 9.696758 8.642100 4.373444 2.540586 2.524467 0.000000 C10H13NO 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 0 150.11309999999997 AuxInfo=1/0/N:5,6,10,12,9,11,4,3,8,7,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.2,12.1/rA:25O1N2CCCCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s4;s2s7;s8;s9;s2;s10s11;s3;s4;s4;s5;s5;s5;s6;s6;s6;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 2.2655628 0.4552592 0.4030416 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= 4851 NPrTT= 24601 LenC2= 4524 LenP2D= 15534. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 1.62D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 144 144 144 144 144 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -517.894517518517 -517.977003919956 -0.082486401439 -518.045701805186 -0.068697885230 -517.598669652132 0.447032153054 -518.105430908242 -0.506761256109 -518.139884988739 -0.034454080497 -518.143417874880 -0.003532886142 -518.143575605467 -0.000157730587 -518.143585849838 -0.000010244371 -518.143590604946 -0.000004755108 -518.143585111200 0.000005493745 -518.143584700847 0.000000410353 -518.143585248801 -0.000000547954 -518.143585251211 -0.000000002410 -518.143585267099 -0.000000015888 -518.143585267645 -0.000000000547 -518.143585267682 -0.000000000036 -518.143585267676 0.000000000005 -518.143585268 18 5.155112918010e+02 -2.515315185152e+03 8.269393789376e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=59255278. IVT= 84544 IEndB= 84544 NGot= 939524096 MDV= 881857007 LenX= 881857007 LenY= 881835250 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= 10731 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 939523696 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=59178135. 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 5.75D-15 1.28D-09 XBig12= 2.58D+02 1.16D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 5.75D-15 1.28D-09 XBig12= 9.80D+01 1.83D+00. 75 vectors produced by pass 2 Test12= 5.75D-15 1.28D-09 XBig12= 4.75D-01 6.94D-02. 75 vectors produced by pass 3 Test12= 5.75D-15 1.28D-09 XBig12= 2.07D-04 1.53D-03. 40 vectors produced by pass 4 Test12= 5.75D-15 1.28D-09 XBig12= 2.28D-08 1.43D-05. 5 vectors produced by pass 5 Test12= 5.75D-15 1.28D-09 XBig12= 2.22D-12 1.10D-07. 2 vectors produced by pass 6 Test12= 5.75D-15 1.28D-09 XBig12= 4.69D-16 2.18D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 347 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 114.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 156.793 4.610 116.105 -4.684 -3.903 69.287 255.747 20.338 251.348 -12.936 -18.928 109.816 (Enter /mnt/data/applications/G09/g09/l716.exe) PT876.700S 2018-01-26T03:23:18.000+01:00 -18.75826 -14.01663 -9.99025 -9.95646 -9.95325 -9.94057 -9.93644 -9.93069 -9.89508 -9.89420 -9.87547 -9.86946 -0.95316 -0.88193 -0.74838 -0.72703 -0.71441 -0.64800 -0.60338 -0.59435 -0.58365 -0.52230 -0.48827 -0.46369 -0.45136 -0.42641 -0.41127 -0.40633 -0.38545 -0.38037 -0.37021 -0.36650 -0.35097 -0.33810 -0.32954 -0.32381 -0.30913 -0.28431 -0.27859 -0.27603 -0.27155 -0.25285 -0.22658 -0.20074 -0.10736 -0.07310 -0.02043 0.07958 0.08820 0.09619 0.11364 0.11630 0.11971 0.12579 0.13663 0.14399 0.15237 0.15601 0.17072 0.17512 0.18222 0.18593 0.19790 0.20616 0.21653 0.21894 0.22296 0.23876 0.25029 0.25436 0.26089 0.27886 0.28047 0.29404 0.30305 0.30774 0.31187 0.32239 0.32696 0.33422 0.34616 0.35049 0.35652 0.37146 0.37220 0.37982 0.38629 0.38871 0.40647 0.43481 0.45385 0.46782 0.47878 0.48886 0.50147 0.51582 0.54366 0.55754 0.56770 0.58286 0.59737 0.62938 0.64267 0.66860 0.71348 0.76895 0.78783 0.79644 0.82888 0.85697 0.87577 0.89118 0.92192 0.94648 0.95717 0.97812 0.99269 1.04886 1.05769 1.06559 1.09526 1.11310 1.12921 1.14175 1.14681 1.17020 1.19967 1.25445 1.27351 1.32015 1.38792 1.44443 1.46678 1.67501 22.32070 22.45158 22.50626 22.54152 22.59724 22.63096 22.64870 22.66490 22.69164 22.72287 31.52148 41.54298 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 O N C C C C C C C C C C H H H H H H H H H H H H H -0.215484 -0.015118 -0.025623 -0.502741 -0.712810 -0.714982 0.158578 0.005611 -0.268972 -0.191904 -0.367339 -0.161853 0.222049 0.242731 0.252756 0.196433 0.209788 0.246954 0.205093 0.216458 0.211155 0.282123 0.245440 0.246076 0.235578 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O N C C C C C C C C C C -0.215484 -0.015118 0.196427 -0.007253 -0.059634 -0.082275 0.158578 0.005611 0.013151 0.053536 -0.121263 0.073725 0.00000 -1.19511559e+00 -5.07674158e-01 9.89159552e-02 1.56793485e+02 4.60971270e+00 1.16105387e+02 -4.68372789e+00 -3.90290133e+00 6.92872570e+01 -16.5034 -8.0629 -4.6961 -0.0010 -0.0008 -0.0007 27.6338 40.4780 89.0974 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 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 27.2297 40.4360 89.0696 111.1228 147.6456 204.8430 213.9796 235.3869 277.2548 338.2525 383.7407 387.6400 411.0436 419.0384 486.6503 574.0968 610.4735 667.6582 747.3845 780.0407 789.0046 828.6474 876.4064 914.3711 918.7968 945.0627 960.8646 965.0597 973.3592 1012.7202 1015.7406 1037.3412 1082.8753 1099.0486 1138.1459 1159.5332 1181.3486 1210.1318 1224.5401 1280.6733 1294.6885 1321.3754 1327.5508 1354.5796 1373.3095 1391.2192 1412.2424 1414.3391 1444.7472 1466.0200 1470.4252 1480.6923 1488.8092 1557.4441 1569.8309 1602.6956 2964.7806 2965.9642 2971.4819 2994.3549 3026.8970 3056.8331 3064.6579 3069.1829 3085.0538 3131.1806 3145.1425 3164.8178 3175.9264 2.8550 4.1066 3.0156 3.9950 4.7743 1.0532 2.2913 1.3612 3.4105 2.8739 2.6582 2.6997 2.5130 3.6769 4.9792 2.5589 7.4862 6.5337 2.3614 1.5483 5.2367 2.6448 1.8272 1.1876 1.3172 2.0445 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