Gaussian 09 GINC-KIMIK2034 CBGUSER 000242998 EM64L-G09RevD.01 21-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 112.08500000000001 0 1 AuxInfo=1/0/N:8,9,6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3/rA:21OCCCCCCC3C3HHHHHHHHHHHH/rB:;s2;s1s2;s1s3;s2;s3;s6;s7s8;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13820.inp" -scrdir="/scratch/" chk=000242998.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 000242998 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 12 12 12 12 12 12 12 12 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 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 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 (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 1 1 2 2 2 2 3 3 3 4 4 5 5 6 6 6 7 7 7 8 8 9 4 5 3 4 6 10 5 7 11 12 13 14 15 8 16 17 9 18 19 9 20 21 1.448 1.448 1.5588 1.5416 1.5392 1.1153 1.5416 1.5392 1.1153 1.1007 1.1019 1.1019 1.1007 1.5006 1.1062 1.1121 1.5006 1.112 1.1062 1.3377 1.085 1.085 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 3 3 3 4 4 6 2 2 2 5 5 7 1 1 1 2 2 12 1 1 1 3 3 14 2 2 2 8 8 16 3 3 3 9 9 18 6 6 9 7 7 8 1 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 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 5 4 6 10 6 10 10 5 7 11 7 11 11 2 12 13 12 13 13 3 14 15 14 15 15 8 16 17 16 17 17 9 18 19 18 19 19 9 20 20 8 21 21 108.9298 104.9982 114.5294 107.7222 112.1131 109.481 107.849 104.9992 114.5284 107.723 112.1128 109.4824 107.8472 107.3064 103.9707 107.2981 114.032 113.4071 110.1219 107.3094 107.297 103.9703 113.4079 114.0302 110.1215 111.3117 109.6533 110.2149 111.2235 108.3845 105.906 111.3069 110.2173 109.6535 108.3889 111.2231 105.9044 119.9679 116.7602 123.2698 119.9661 116.7612 123.2706 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 5 5 5 4 4 4 4 4 4 6 6 6 10 10 10 3 3 3 6 6 6 10 10 10 3 3 3 4 4 4 10 10 10 2 2 2 7 7 7 11 11 11 2 2 2 5 5 5 11 11 11 2 2 16 16 17 17 3 3 18 18 19 19 6 6 20 20 1 1 1 1 1 1 2 2 2 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 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 4 4 4 5 5 5 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 2 12 13 3 14 15 5 7 11 5 7 11 5 7 11 1 12 13 1 12 13 1 12 13 8 16 17 8 16 17 8 16 17 1 14 15 1 14 15 1 14 15 9 18 19 9 18 19 9 18 19 9 20 9 20 9 20 8 21 8 21 8 21 7 21 7 21 -25.4921 -146.6287 96.7059 25.4768 -96.7233 146.6126 -0.0233 123.3871 -116.6459 -123.4339 -0.0235 119.9435 116.5969 -119.9927 -0.0258 15.0238 129.5943 -103.2869 139.9686 -105.461 21.6579 -100.3833 14.1871 141.3059 -39.8674 -163.3676 80.4252 -159.3705 77.1293 -39.0779 80.0312 -43.469 -159.6762 -14.9848 103.327 -129.5556 -139.9289 -21.6171 105.5002 100.4245 -141.2637 -14.1464 39.9002 -80.3964 163.3968 159.4038 39.1072 -77.0996 -79.9976 159.7059 43.4991 42.3285 -138.1845 164.9293 -15.5837 -79.0381 100.4489 -42.3292 138.1811 79.0403 -100.4493 -164.9267 15.5836 -0.0067 179.4483 -179.4588 -0.0038 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 126 126 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 21 21 21 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= 3081 NPrTT= 15450 LenC2= 3027 LenP2D= 11241. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 1.48D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00229 0.00562 0.00770 0.01197 0.01414 0.01825 0.02067 0.03308 0.03383 0.03811 0.04413 0.04417 0.05059 0.05149 0.05240 0.05592 0.05664 0.05872 0.05922 0.06896 0.07946 0.09129 0.09218 0.10210 0.10499 0.11112 0.11232 0.11840 0.12465 0.14194 0.15867 0.16003 0.19555 0.20614 0.21364 0.24358 0.26181 0.26575 0.28046 0.29398 0.30449 0.31929 0.32047 0.32319 0.32384 0.32459 0.33006 0.33041 0.33460 0.33487 0.33610 0.33656 0.35401 0.35539 0.36300 0.36567 0.52866 RFO step: Lambda=-6.95894807D-08. 1 2 3 0.00216890 0.00000262 0.00000000 0.00001022 0.00001003 0.00001003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 2.78834 2.78810 2.98267 2.93700 2.94000 2.08738 2.93705 2.94045 2.08727 2.08218 2.10408 2.10410 2.08221 2.87244 2.08902 2.10238 2.87244 2.10228 2.08900 2.56910 2.07239 2.07236 1.82521 1.81704 1.98430 1.88671 1.98340 1.90715 1.88226 1.81598 1.98403 1.88692 1.98348 1.90800 1.88248 1.85334 1.86173 1.91797 1.99532 1.92774 1.90524 1.85293 1.91876 1.86177 1.92657 1.99560 1.90577 1.94393 1.92331 1.89503 1.94121 1.90138 1.85620 1.94480 1.89422 1.92308 1.90162 1.94097 1.85631 2.07495 2.08683 2.12131 2.07518 2.08696 2.12094 -0.65970 -2.79457 1.42544 0.66275 -1.42118 2.79775 0.00438 2.17095 -2.02277 -2.16300 0.00357 2.09305 2.03097 -2.08564 0.00383 0.39394 2.44161 -1.68481 2.56189 -1.67363 0.48314 -1.61830 0.42937 2.58614 -0.74229 -2.90535 1.35131 -2.81677 1.30335 -0.72318 1.34945 -0.81361 -2.84014 -0.40137 1.67744 -2.44898 -2.56830 -0.48948 1.66728 1.61094 -2.59343 -0.43667 0.73724 -1.35668 2.90043 2.81018 0.71627 -1.30981 -1.35475 2.83452 0.80845 0.78265 -2.37323 2.93553 -0.22035 -1.30719 1.82011 -0.78248 2.37421 1.30706 -1.81944 -2.93552 0.22117 0.00092 3.12712 -3.12609 0.00011 0.00001 -0.00002 0.00001 0.00000 -0.00003 -0.00001 -0.00001 -0.00004 0.00000 0.00000 0.00000 0.00001 0.00000 0.00004 0.00001 0.00000 0.00003 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00002 0.00002 -0.00002 0.00000 0.00000 0.00002 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00002 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00009 -0.00002 0.00019 -0.00001 -0.00019 0.00001 -0.00005 -0.00011 0.00001 0.00002 0.00000 0.00004 0.00001 0.00012 0.00005 0.00005 0.00013 0.00004 0.00005 -0.00010 0.00002 0.00002 -0.00022 -0.00003 0.00000 0.00000 0.00005 0.00005 -0.00005 -0.00015 0.00013 -0.00005 0.00010 -0.00010 0.00005 -0.00025 0.00000 0.00016 0.00000 0.00011 -0.00003 -0.00041 0.00026 0.00007 0.00007 0.00000 0.00002 0.00002 0.00007 0.00015 -0.00016 0.00011 -0.00019 0.00025 0.00011 0.00006 -0.00002 -0.00021 -0.00021 0.00005 -0.00048 0.00043 0.00011 -0.00054 0.00042 -0.00068 -0.00054 -0.00060 0.00139 0.00140 0.00121 0.00106 0.00116 0.00127 0.00103 0.00113 0.00124 0.00110 0.00120 0.00131 -0.00030 -0.00046 -0.00042 -0.00030 -0.00046 -0.00041 -0.00030 -0.00047 -0.00042 -0.00048 -0.00033 -0.00024 -0.00047 -0.00032 -0.00022 -0.00052 -0.00038 -0.00028 -0.00150 -0.00139 -0.00131 -0.00162 -0.00151 -0.00143 -0.00168 -0.00157 -0.00149 -0.00117 -0.00138 -0.00122 -0.00120 -0.00140 -0.00124 -0.00122 -0.00143 -0.00127 -0.00024 -0.00043 -0.00025 -0.00044 -0.00050 -0.00070 0.00049 0.00091 0.00078 0.00119 0.00038 0.00080 0.00020 -0.00024 0.00041 -0.00003 0.00004 -0.00008 -0.00001 0.00010 -0.00010 -0.00003 -0.00009 -0.00007 -0.00001 -0.00003 -0.00001 0.00000 -0.00003 0.00006 0.00000 -0.00004 0.00009 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00025 -0.00001 0.00000 -0.00004 0.00006 0.00006 -0.00007 -0.00015 0.00027 -0.00017 0.00011 -0.00027 0.00017 0.00026 -0.00009 -0.00010 0.00001 -0.00008 0.00000 0.00002 0.00003 -0.00003 -0.00013 0.00013 -0.00001 -0.00009 -0.00005 0.00011 -0.00003 -0.00002 0.00009 0.00032 0.00005 -0.00010 -0.00027 -0.00007 0.00005 0.00008 0.00007 -0.00014 0.00016 -0.00002 -0.00014 0.00045 0.00034 0.00045 0.00070 0.00083 0.00085 0.00171 0.00190 0.00216 0.00164 0.00183 0.00210 0.00176 0.00195 0.00222 -0.00132 -0.00125 -0.00131 -0.00130 -0.00122 -0.00128 -0.00130 -0.00123 -0.00128 -0.00090 -0.00077 -0.00091 -0.00093 -0.00080 -0.00094 -0.00100 -0.00087 -0.00101 -0.00157 -0.00160 -0.00163 -0.00187 -0.00190 -0.00192 -0.00196 -0.00199 -0.00202 -0.00180 -0.00169 -0.00173 -0.00172 -0.00161 -0.00165 -0.00187 -0.00177 -0.00180 -0.00022 -0.00008 -0.00037 -0.00023 -0.00029 -0.00015 0.00074 0.00091 0.00083 0.00100 0.00069 0.00087 0.00025 0.00007 0.00010 -0.00007 0.00013 -0.00009 0.00018 0.00009 -0.00029 -0.00002 -0.00014 -0.00018 0.00000 -0.00002 -0.00001 0.00003 -0.00002 0.00018 0.00005 0.00000 0.00021 0.00002 0.00004 -0.00013 0.00001 0.00002 -0.00041 -0.00002 -0.00001 -0.00005 0.00009 0.00011 -0.00012 -0.00028 0.00040 -0.00023 0.00020 -0.00037 0.00022 0.00005 -0.00010 0.00005 0.00000 0.00002 -0.00002 -0.00035 0.00027 0.00002 -0.00006 0.00012 0.00001 -0.00006 0.00002 0.00025 -0.00020 0.00009 -0.00009 0.00058 0.00016 -0.00004 -0.00029 -0.00028 -0.00016 0.00013 -0.00042 0.00029 0.00027 -0.00056 0.00028 -0.00024 -0.00021 -0.00015 0.00211 0.00224 0.00207 0.00277 0.00306 0.00343 0.00267 0.00296 0.00334 0.00286 0.00315 0.00352 -0.00162 -0.00171 -0.00173 -0.00159 -0.00168 -0.00169 -0.00160 -0.00169 -0.00171 -0.00138 -0.00110 -0.00114 -0.00141 -0.00113 -0.00118 -0.00152 -0.00124 -0.00129 -0.00308 -0.00299 -0.00294 -0.00349 -0.00341 -0.00336 -0.00364 -0.00356 -0.00351 -0.00297 -0.00308 -0.00296 -0.00290 -0.00301 -0.00289 -0.00309 -0.00319 -0.00308 -0.00046 -0.00051 -0.00062 -0.00067 -0.00079 -0.00085 0.00124 0.00183 0.00161 0.00220 0.00108 0.00167 0.00045 -0.00016 0.00051 -0.00010 2.78848 2.78801 2.98286 2.93709 2.93971 2.08736 2.93690 2.94027 2.08727 2.08217 2.10407 2.10413 2.08219 2.87262 2.08907 2.10239 2.87265 2.10230 2.08904 2.56897 2.07239 2.07238 1.82481 1.81702 1.98429 1.88666 1.98349 1.90726 1.88214 1.81570 1.98443 1.88669 1.98368 1.90762 1.88271 1.85340 1.86163 1.91802 1.99531 1.92776 1.90522 1.85258 1.91904 1.86179 1.92650 1.99572 1.90578 1.94387 1.92332 1.89528 1.94102 1.90146 1.85611 1.94538 1.89438 1.92303 1.90133 1.94069 1.85615 2.07507 2.08642 2.12160 2.07546 2.08640 2.12122 -0.65994 -2.79478 1.42529 0.66485 -1.41894 2.79982 0.00714 2.17401 -2.01933 -2.16032 0.00654 2.09638 2.03383 -2.08249 0.00736 0.39232 2.43990 -1.68653 2.56030 -1.67531 0.48145 -1.61991 0.42768 2.58443 -0.74367 -2.90644 1.35016 -2.81819 1.30222 -0.72435 1.34793 -0.81485 -2.84143 -0.40445 1.67446 -2.45193 -2.57179 -0.49289 1.66392 1.60730 -2.59698 -0.44018 0.73426 -1.35976 2.89747 2.80728 0.71326 -1.31269 -1.35784 2.83132 0.80537 0.78219 -2.37375 2.93491 -0.22102 -1.30799 1.81927 -0.78124 2.37603 1.30867 -1.81724 -2.93444 0.22283 0.00137 3.12696 -3.12558 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000039 0.000010 0.009685 0.002169 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.722625e-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 1 1 2 2 2 2 3 3 3 4 4 5 5 6 6 6 7 7 7 8 8 9 4 5 3 4 6 10 5 7 11 12 13 14 15 8 16 17 9 18 19 9 20 21 1.4755 1.4754 1.5784 1.5542 1.5558 1.1046 1.5542 1.556 1.1045 1.1018 1.1134 1.1134 1.1019 1.52 1.1055 1.1125 1.52 1.1125 1.1055 1.3595 1.0967 1.0966 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 3 3 3 4 4 6 2 2 2 5 5 7 1 1 1 2 2 12 1 1 1 3 3 14 2 2 2 8 8 16 3 3 3 9 9 18 6 6 9 7 7 8 1 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 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 5 4 6 10 6 10 10 5 7 11 7 11 11 2 12 13 12 13 13 3 14 15 14 15 15 8 16 17 16 17 17 9 18 19 18 19 19 9 20 20 8 21 21 104.577 104.1086 113.6919 108.1006 113.6406 109.2715 107.8455 104.0478 113.6766 108.1123 113.6453 109.3203 107.8584 106.1887 106.6691 109.8916 114.3232 110.4512 109.1624 106.1649 109.9371 106.6716 110.384 114.3396 109.1925 111.3789 110.1974 108.5771 111.2233 108.9408 106.3526 111.429 108.5309 110.1841 108.9549 111.2094 106.3587 118.8857 119.5668 121.5423 118.8993 119.5742 121.5207 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 5 5 5 4 4 4 4 4 4 6 6 6 10 10 10 3 3 3 6 6 6 10 10 10 3 3 3 4 4 4 10 10 10 2 2 2 7 7 7 11 11 11 2 2 2 5 5 5 11 11 11 2 2 16 16 17 17 3 3 18 18 19 19 6 6 20 1 1 1 1 1 1 2 2 2 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 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 4 4 4 5 5 5 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 2 12 13 3 14 15 5 7 11 5 7 11 5 7 11 1 12 13 1 12 13 1 12 13 8 16 17 8 16 17 8 16 17 1 14 15 1 14 15 1 14 15 9 18 19 9 18 19 9 18 19 9 20 9 20 9 20 8 21 8 21 8 21 7 21 7 -37.7981 -160.1169 81.6717 37.9727 -81.4277 160.2992 0.2507 124.3861 -115.8959 -123.9306 0.2048 119.9228 116.3662 -119.4984 0.2196 22.571 139.8939 -96.5322 146.7854 -95.8917 27.6821 -92.7218 24.6011 148.175 -42.5301 -166.4641 77.4241 -161.3893 74.6767 -41.4351 77.3177 -46.6162 -162.7281 -22.997 96.1105 -140.3164 -147.1526 -28.0452 95.528 92.3001 -148.5925 -25.0193 42.2405 -77.7321 166.1825 161.0116 41.039 -75.0464 -77.6215 162.406 46.3206 44.8424 -135.9763 168.1935 -12.6252 -74.8965 104.2848 -44.8326 136.0321 74.8892 -104.246 -168.1927 12.672 0.0528 179.1706 -179.1116 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 112.08500000000001 AuxInfo=1/0/N:8,9,6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3/rA:21OCCCCCCC3C3HHHHHHHHHHHH/rB:;s2;s1s2;s1s3;s2;s3;s6;s7s8;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.408599 0.000000 2.408650 1.558765 0.000000 1.448018 1.541587 2.459666 0.000000 1.448023 2.459684 1.541587 2.356680 0.000000 3.670788 1.539153 2.605920 2.555748 3.635741 0.000000 3.670587 2.605908 1.539154 3.635326 2.555745 2.836730 0.000000 4.706089 2.509870 2.895518 3.851269 4.240957 1.500553 2.458910 0.000000 4.706042 2.895646 2.509802 4.240782 3.851330 2.458928 1.500558 1.337673 0.000000 3.006052 1.115282 2.175312 2.183369 3.168542 2.159895 3.318747 2.907687 3.383618 0.000000 3.006466 2.175330 1.115292 3.168924 2.183395 3.318440 2.159880 3.383041 2.907298 2.237771 0.000000 2.019341 2.229330 3.306710 1.100650 3.198141 3.226287 4.611088 4.576156 5.104841 2.375824 3.769479 0.000000 2.063955 2.222707 3.109170 1.101935 2.891624 2.631099 3.939777 4.009041 4.486362 3.052281 4.012861 1.805595 0.000000 2.063945 3.109530 2.222719 2.891760 1.101935 3.940808 2.630966 4.487000 4.009251 4.012848 3.052152 3.855411 3.032919 0.000000 2.019342 3.306476 2.229311 3.198068 1.100653 4.611248 3.226560 5.104833 4.576231 3.768651 2.375745 3.825906 3.855318 1.805593 0.000000 4.274201 2.176676 3.531605 2.944443 4.512688 1.106193 3.911433 2.162663 3.363723 2.383944 4.097003 3.277695 2.990141 4.898273 5.452309 0.000000 3.705896 2.188275 3.035689 2.661469 3.711996 1.112060 3.048227 2.130946 2.887771 3.070044 3.972335 3.470779 2.282625 3.718719 4.787041 1.770484 0.000000 3.705516 3.035459 2.188296 3.711153 2.661683 3.048187 1.112044 2.887820 2.130995 3.972355 3.070110 4.786317 3.717126 2.282882 3.471447 4.150167 2.839504 0.000000 4.273941 3.531667 2.176686 4.512330 2.944192 3.911454 1.106201 3.363712 2.162670 4.097448 2.384095 5.452332 4.897198 2.989362 3.277865 4.961952 4.150206 1.770458 0.000000 5.697160 3.399978 3.936956 4.716416 5.310660 2.212445 3.473668 1.084971 2.135155 3.588147 4.304369 5.317826 4.827461 5.565573 6.160432 2.405647 2.810282 3.882877 4.281508 0.000000 5.697081 3.937122 3.399906 5.310501 4.716379 3.473674 2.212453 2.135155 1.084962 4.305085 3.587765 6.160534 5.564873 4.827437 5.317847 4.281517 3.882768 2.810337 2.405662 2.528073 0.000000 3.1415841 1.4289425 1.0637383 -9.89734 -9.89731 -9.89235 -9.89173 -0.93524 -0.76543 -0.69445 -0.68499 -0.63926 -0.56997 -0.53193 -0.52248 -0.45969 -0.45166 -0.43574 -0.40680 -0.39653 -0.36775 -0.35610 -0.35130 -0.34892 -0.34279 -0.32722 -0.27824 -0.27594 -0.27164 -0.25189 -0.21292 -0.18556 -0.01660 0.05728 0.07668 0.09695 0.10740 0.11046 0.12670 0.13040 0.13444 0.14446 0.15331 0.16483 0.18094 0.18342 0.19292 0.20084 0.23029 0.23369 0.24772 0.25442 0.26208 0.27038 0.28305 0.29537 0.29951 0.31695 0.33031 0.33936 0.34300 0.35409 0.36352 0.38042 0.39072 0.40025 0.41301 0.43100 0.43570 0.46393 0.47682 0.48944 0.49283 0.50448 0.56024 0.57613 0.62896 0.67778 0.69030 0.71152 0.82854 0.86110 0.88185 0.88421 0.94975 0.95420 0.98648 1.00253 1.01405 1.06268 1.06353 1.07160 1.10016 1.13662 1.15628 1.17638 1.18148 1.18510 1.28048 1.29796 1.47654 1.58600 1.72777 22.37475 22.50564 22.56257 22.59548 22.65010 22.65278 22.70280 22.74514 41.54906 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 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 -18.74154 -9.92739 -9.92738 -9.90473 -9.90466 -9.89734 -9.89731 -9.89235 -9.89173 -0.93524 -0.76543 -0.69445 -0.68499 -0.63926 -0.56997 -0.53193 -0.52248 -0.45969 -0.45166 -0.43574 -0.40680 -0.39653 -0.36775 -0.35610 -0.35130 -0.34892 -0.34279 -0.32722 -0.27824 -0.27594 -0.27164 -0.25189 -0.21292 -0.18556 -0.01660 0.05728 0.07668 0.09695 0.10740 0.11046 0.12670 0.13040 0.13444 0.14446 0.15331 0.16483 0.18094 0.18342 0.19292 0.20084 0.23029 0.23369 0.24772 0.25442 0.26208 0.27038 0.28305 0.29537 0.29951 0.31695 0.33031 0.33936 0.34300 0.35409 0.36352 0.38042 0.39072 0.40025 0.41301 0.43100 0.43570 0.46393 0.47682 0.48944 0.49283 0.50448 0.56024 0.57613 0.62896 0.67778 0.69030 0.71152 0.82854 0.86110 0.88185 0.88421 0.94975 0.95420 0.98648 1.00253 1.01405 1.06268 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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 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 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 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 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13235 0.85942 0.94651 0.87793 1.12761 0.94233 1.36151 0.36944 0.14421 0.48398 1.17434 0.81408 0.72750 0.55857 0.86717 0.85117 0.90045 0.02825 0.07229 0.15016 1.17434 0.81408 0.72751 0.55851 0.85964 0.85406 0.90509 0.03241 0.04820 0.16993 1.17441 0.81413 0.74996 0.60301 0.79986 0.84540 0.95079 0.09878 0.11318 0.19692 1.17441 0.81413 0.74996 0.60301 0.88543 0.75847 0.95214 0.13303 0.07384 0.20216 1.17425 0.81421 0.72543 0.65046 0.87578 0.90900 0.89982 0.09402 0.18477 0.18909 1.17425 0.81421 0.72543 0.65049 0.87414 0.90696 0.90349 0.08954 0.18191 0.19651 1.17441 0.81414 0.75379 0.47893 0.91316 0.92335 0.76757 0.11819 0.01583 0.23832 1.17441 0.81414 0.75379 0.47892 0.89539 0.93970 0.76898 0.06373 0.06759 0.24108 0.51578 0.22942 0.51578 0.22946 0.51950 0.26049 0.52044 0.28176 0.52044 0.28170 0.51950 0.26051 0.51503 0.26868 0.50851 0.27974 0.50852 0.27972 0.51502 0.26867 0.52121 0.25183 0.52121 0.25181 1.9162 -0.3790 0.1771 1.9613 -63.0861 -50.0400 -54.4812 2.7957 -0.1012 -0.2693 -7.2170 5.8291 1.3879 2.7957 -0.1012 -0.2693 30.8309 -1.7995 -14.0113 -0.0253 -7.8794 -1.1199 -5.1018 -0.3750 -1.5723 -0.3108 -969.3330 -469.1478 -124.3588 73.5317 8.4757 33.5541 8.7855 3.8312 8.8135 -214.9376 -183.8307 -100.9868 -0.2850 1.7452 17.6237 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 112.08500000000001 AuxInfo=1/0/N:8,9,6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3/rA:21OCCCCCCC3C3HHHHHHHHHHHH/rB:;s2;s1s2;s1s3;s2;s3;s6;s7s8;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.423103 0.000000 2.422644 1.578362 0.000000 1.475528 1.554194 2.470359 0.000000 1.475399 2.469356 1.554219 2.334480 0.000000 3.758142 1.555783 2.623944 2.602920 3.655304 0.000000 3.759899 2.623913 1.556019 3.660061 2.603209 2.828364 0.000000 4.805141 2.540683 2.933832 3.914103 4.299335 1.520028 2.481149 0.000000 4.805556 2.932439 2.541637 4.301267 3.913765 2.480976 1.520028 1.359509 0.000000 2.943644 1.104593 2.189677 2.183771 3.172723 2.166533 3.330272 2.906911 3.394401 0.000000 2.940050 2.189790 1.104536 3.170013 2.184382 3.333239 2.166868 3.399852 2.910752 2.264927 0.000000 2.079411 2.245053 3.380487 1.101844 3.265887 3.203119 4.660316 4.584548 5.150083 2.412621 3.869331 0.000000 2.129527 2.205574 3.035527 1.113433 2.766902 2.660132 3.859155 4.045798 4.486120 3.057790 3.947411 1.805325 0.000000 2.129995 3.029914 2.204738 2.765188 1.113440 3.846867 2.660831 4.478204 4.042753 3.945331 3.058963 3.791832 2.746339 0.000000 2.079340 3.381913 2.245284 3.266444 1.101857 4.657649 3.200767 5.149903 4.584314 3.876304 2.415092 4.049624 3.792745 1.805679 0.000000 4.334809 2.197743 3.562940 2.979905 4.527356 1.105459 3.913007 2.179241 3.394241 2.421423 4.142374 3.220498 3.037325 4.781780 5.525787 0.000000 3.822807 2.181977 3.001913 2.703006 3.682777 1.112533 2.977208 2.155466 2.883111 3.064640 3.936982 3.433498 2.300484 3.553630 4.758596 1.775471 0.000000 3.825465 3.003844 2.181538 3.691417 2.699993 2.978107 1.112478 2.883434 2.155609 3.936633 3.063798 4.766918 3.571078 2.296459 3.425416 4.073234 2.697240 0.000000 4.337258 3.562341 2.197777 4.531994 2.983101 3.912828 1.105453 3.394222 2.179063 4.138171 2.419930 5.527181 4.795119 3.045149 3.219983 4.981285 4.072453 1.775493 0.000000 5.806853 3.450200 3.983843 4.806088 5.380075 2.271172 3.499815 1.096660 2.147279 3.603846 4.325288 5.338917 4.917354 5.569082 6.218120 2.472166 2.894810 3.891176 4.312511 0.000000 5.807587 3.982120 3.451374 5.381791 4.807037 3.499552 2.271245 2.147046 1.096647 4.318702 3.607966 6.217323 5.577453 4.916794 5.339974 4.312392 3.891006 2.894787 2.472110 2.506536 0.000000 3.1515570 1.3806568 1.0374824 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= 114 114 114 114 114 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 3081 NPrTT= 15450 LenC2= 3025 LenP2D= 11232. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 1.60D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 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= 114 114 114 114 114 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -386.544420654526 -386.595032771950 -0.050612117424 -386.705645081677 -0.110612309727 -386.706185169184 -0.000540087507 -386.708552027868 -0.002366858684 -386.708618904796 -0.000066876929 -386.708624948208 -0.000006043411 -386.708669642592 -0.000044694385 -386.708669730840 -0.000000088247 -386.708669736261 -0.000000005421 -386.708669748343 -0.000000012082 -386.708669749055 -0.000000000713 -386.708669749103 -0.000000000048 -386.708669749105 -0.000000000002 -386.708669749104 0.000000000001 -386.708669749 15 3.850900252153e+02 -1.831065056138e+03 5.939262869293e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=22532026. IVT= 58948 IEndB= 58948 NGot= 939524096 MDV= 917977859 LenX= 917977859 LenY= 917964422 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= 6555 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.53894758e-01 -1.49119220e-01 6.96663327e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.019884467 0.004556660 0.007109190 -0.000407782 0.008576734 0.005795428 -0.003659344 -0.007191565 0.006771596 -0.007142628 0.005645141 0.002230485 -0.008544884 -0.002118033 0.002725952 0.000266280 0.005844362 -0.003712352 -0.002041888 -0.005887082 -0.003061537 0.008296274 0.017061790 0.000664721 0.000948829 -0.018759546 0.002725337 -0.000355838 -0.001495740 -0.006286579 0.000150143 0.000810485 -0.006448020 0.004114358 0.005702327 -0.001672527 0.007454016 0.004993263 -0.004222111 0.004883362 -0.007941463 -0.003457485 0.001504376 -0.007024635 -0.000955700 0.000461736 -0.000271786 -0.000671804 -0.002530418 0.000095172 0.000364626 -0.002307663 0.000995381 0.000325209 0.000466778 0.000005244 -0.000683114 0.009280947 -0.001226002 0.001193574 0.009047813 -0.002370705 0.001265113 0.019884467 0.005980430 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -386.715287181442 -386.715313135742 -0.000025954300 -386.715312620011 0.000000515731 -386.715313646727 -0.000001026716 -386.715313674969 -0.000000028242 -386.715313680798 -0.000000005829 -386.715313681869 -0.000000001071 -386.715313681943 -0.000000000074 -386.715313681946 -0.000000000003 -386.715313682 9 3.847034842940e+02 -1.822083108597e+03 5.896663322825e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=22531106. IVT= 58948 IEndB= 58948 NGot= 939524096 MDV= 917977859 LenX= 917977859 LenY= 917964422 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= 6555 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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-1.16065 -1.30136 1.96839 0.21804 -2.17780 0.15457 -1.04420 0.45342 0.08850 0.00613 -0.57550 -0.83708 0.19294 -0.59980 -0.15413 -0.35795 -1.25939 0.32736 -0.27258 -0.64678 -1.62391 -0.97874 -0.64157 1.54757 -0.69466 2.82942 -0.86941 1.70542 0.96264 -0.11218 -0.07423 0.02195 0.00184 0.00693 -0.01028 -0.03738 -0.01349 -0.04161 -0.00837 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 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 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 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 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13245 0.85932 0.95330 0.89944 1.12358 0.93541 1.33546 0.37480 0.16307 0.47163 1.17437 0.81409 0.72768 0.55709 0.85664 0.84637 0.90101 0.02532 0.08621 0.15503 1.17437 0.81409 0.72770 0.55707 0.85055 0.84704 0.90629 0.02809 0.06465 0.17436 1.17444 0.81412 0.74667 0.61974 0.78520 0.85717 0.93599 0.08920 0.13138 0.18561 1.17444 0.81412 0.74670 0.61958 0.87256 0.76270 0.94306 0.12991 0.08294 0.19287 1.17428 0.81422 0.72485 0.66113 0.86670 0.90773 0.89650 0.09360 0.18779 0.17965 1.17428 0.81422 0.72483 0.66113 0.86334 0.90683 0.90075 0.09141 0.18294 0.18627 1.17446 0.81417 0.75422 0.49525 0.90264 0.91272 0.76219 0.11664 0.01722 0.24246 1.17446 0.81417 0.75421 0.49530 0.88501 0.92870 0.76385 0.06427 0.06633 0.24577 0.51946 0.22622 0.51948 0.22610 0.51775 0.25625 0.51497 0.30115 0.51497 0.30160 0.51773 0.25604 0.51478 0.26953 0.50836 0.28704 0.50838 0.28715 0.51479 0.26958 0.51573 0.26287 0.51574 0.26291 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O C C C C C C C C H H H H H H H H H H H H -0.248466 -0.143818 -0.144237 -0.339513 -0.338885 -0.506456 -0.506002 -0.191966 -0.192084 0.254324 0.254424 0.225999 0.183874 0.183429 0.226229 0.215695 0.204593 0.204471 0.215635 0.221398 0.221354 0.00000 7.56830736e-01 -1.59519595e-01 -1.03631547e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.9237 -0.4055 -0.2634 1.9835 -63.1505 -49.7846 -55.0805 2.9542 1.3573 -0.6256 -7.1453 6.2206 0.9247 2.9542 1.3573 -0.6256 34.9656 -1.3355 -18.6073 -0.7053 -9.3846 -5.2842 -4.0515 -0.7763 -2.4549 0.5059 -999.1829 -463.1702 -127.9125 79.2038 28.0293 37.5088 7.1115 11.9132 7.2479 -218.7805 -191.5792 -103.0112 -4.1005 3.6711 19.2049 0 -386.7153137 5.062E-9 2.804E-5 -5.3123474,4.6248783,0.6874692,2.1963569,1.0090841,-0.4651486 C01 [X(C8H12O1)] 0.7568307 -0.1595196 -0.1036315 @ -0.000014225 -0.000012980 0.000068076 0.000020056 0.000034064 0.000031820 0.000027086 -0.000058286 -0.000049735 0.000014965 -0.000021821 -0.000048215 0.000005182 0.000067474 -0.000022883 -0.000070325 0.000005381 -0.000002708 -0.000077143 0.000018224 0.000027757 0.000018250 -0.000059450 0.000031605 0.000031993 0.000037334 -0.000004585 0.000028350 -0.000014638 -0.000004170 -0.000034412 0.000010798 -0.000005365 0.000005549 0.000001924 0.000017951 0.000010134 0.000027522 0.000006767 0.000007413 0.000000996 -0.000012280 -0.000010900 0.000003362 -0.000018399 0.000015234 0.000004567 0.000018753 0.000017262 0.000005683 0.000006040 0.000013041 -0.000008393 -0.000011248 -0.000003379 -0.000005983 0.000004859 0.000006769 -0.000000111 -0.000007877 -0.000010899 -0.000035667 -0.000026165 112.08500000000001 AuxInfo=1/0/N:8,9,6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3/rA:21OCCCCCCC3C3HHHHHHHHHHHH/rB:;s2;s1s2;s1s3;s2;s3;s6;s7s8;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000242998 EM64L-G09RevD.01 21-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C8H12O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 112.08500000000001 0 1 AuxInfo=1/0/N:8,9,6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3/rA:21OCCCCCCC3C3HHHHHHHHHHHH/rB:;s2;s1s2;s1s3;s2;s3;s6;s7s8;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16913.inp" -scrdir="/scratch/" chk=000242998-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 000242998 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 12 12 12 12 12 12 12 12 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 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 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 (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| 0.000162 0.000060 0.013115 0.004342 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.155752e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 460.9979744579 114 264 114 34 34 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 21 21 21 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 0 112.08500000000001 AuxInfo=1/0/N:8,9,6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3/rA:21OCCCCCCC3C3HHHHHHHHHHHH/rB:;s2;s1s2;s1s3;s2;s3;s6;s7s8;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.423103 0.000000 2.422643 1.578362 0.000000 1.475528 1.554195 2.470359 0.000000 1.475398 2.469356 1.554218 2.334479 0.000000 3.758142 1.555782 2.623944 2.602920 3.655303 0.000000 3.759899 2.623913 1.556019 3.660061 2.603209 2.828363 0.000000 4.805141 2.540682 2.933833 3.914103 4.299335 1.520028 2.481149 0.000000 4.805556 2.932439 2.541637 4.301268 3.913764 2.480976 1.520028 1.359509 0.000000 2.943644 1.104594 2.189677 2.183772 3.172723 2.166534 3.330272 2.906911 3.394401 0.000000 2.940050 2.189790 1.104537 3.170013 2.184382 3.333239 2.166869 3.399853 2.910752 2.264926 0.000000 2.079411 2.245053 3.380487 1.101844 3.265887 3.203120 4.660316 4.584548 5.150084 2.412621 3.869331 0.000000 2.129527 2.205574 3.035526 1.113433 2.766902 2.660132 3.859155 4.045798 4.486121 3.057790 3.947411 1.805325 0.000000 2.129996 3.029915 2.204738 2.765188 1.113440 3.846867 2.660831 4.478204 4.042753 3.945331 3.058963 3.791832 2.746339 0.000000 2.079340 3.381914 2.245284 3.266444 1.101858 4.657649 3.200768 5.149904 4.584315 3.876305 2.415093 4.049624 3.792745 1.805679 0.000000 4.334809 2.197743 3.562940 2.979904 4.527356 1.105460 3.913007 2.179242 3.394242 2.421424 4.142374 3.220498 3.037325 4.781780 5.525787 0.000000 3.822807 2.181977 3.001913 2.703006 3.682777 1.112533 2.977208 2.155466 2.883112 3.064641 3.936983 3.433499 2.300484 3.553631 4.758597 1.775471 0.000000 3.825466 3.003844 2.181538 3.691417 2.699993 2.978107 1.112478 2.883434 2.155609 3.936634 3.063799 4.766919 3.571079 2.296459 3.425416 4.073235 2.697241 0.000000 4.337258 3.562340 2.197776 4.531994 2.983101 3.912827 1.105452 3.394221 2.179063 4.138171 2.419930 5.527181 4.795119 3.045149 3.219983 4.981285 4.072453 1.775493 0.000000 5.806854 3.450200 3.983844 4.806088 5.380075 2.271172 3.499815 1.096659 2.147280 3.603846 4.325289 5.338917 4.917354 5.569083 6.218121 2.472166 2.894810 3.891176 4.312511 0.000000 5.807587 3.982120 3.451374 5.381791 4.807037 3.499552 2.271245 2.147046 1.096647 4.318702 3.607967 6.217324 5.577454 4.916794 5.339974 4.312392 3.891006 2.894787 2.472109 2.506537 0.000000 C8H12O 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 0 112.08500000000001 AuxInfo=1/0/N:8,9,6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3/rA:21OCCCCCCC3C3HHHHHHHHHHHH/rB:;s2;s1s2;s1s3;s2;s3;s6;s7s8;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;; 3.1515572 1.3806567 1.0374825 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= 3081 NPrTT= 15450 LenC2= 3025 LenP2D= 11232. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 1.60D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 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= 114 114 114 114 114 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -386.563449640302 -386.611430117355 -0.047980477053 -386.712517850203 -0.101087732848 -386.712588917692 -0.000071067489 -386.715185252011 -0.002596334319 -386.715261939418 -0.000076687406 -386.715267991624 -0.000006052206 -386.715299302385 -0.000031310761 -386.715299431438 -0.000000129054 -386.715299433300 -0.000000001861 -386.715299449500 -0.000000016200 -386.715299451730 -0.000000002229 -386.715299451844 -0.000000000114 -386.715299451846 -0.000000000003 -386.715299451847 -0.000000000001 -386.715299452 15 3.847034882661e+02 -1.822082921452e+03 5.896661592764e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=22531298. IVT= 59140 IEndB= 59140 NGot= 939524096 MDV= 917977667 LenX= 917977667 LenY= 917964230 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= 6555 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 939523768 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=22532641. 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= 6555 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 4.12D-15 1.52D-09 XBig12= 1.21D+02 7.01D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 4.12D-15 1.52D-09 XBig12= 3.36D+01 2.17D+00. 63 vectors produced by pass 2 Test12= 4.12D-15 1.52D-09 XBig12= 6.46D-02 4.73D-02. 63 vectors produced by pass 3 Test12= 4.12D-15 1.52D-09 XBig12= 1.62D-05 6.60D-04. 29 vectors produced by pass 4 Test12= 4.12D-15 1.52D-09 XBig12= 1.03D-09 3.80D-06. 3 vectors produced by pass 5 Test12= 4.12D-15 1.52D-09 XBig12= 1.23D-13 4.76D-08. 1 vectors produced by pass 6 Test12= 4.12D-15 1.52D-09 XBig12= 1.04D-16 1.66D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 285 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 80.09 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 86.945 0.015 91.576 -1.449 -0.013 61.747 127.096 0.033 165.160 -1.883 -0.060 105.117 (Enter /mnt/data/applications/G09/g09/l716.exe) PT578.900S 2018-01-21T12:52:47.000+01:00 -18.75171 -9.93248 -9.93245 -9.90538 -9.90532 -9.90065 -9.90063 -9.89751 -9.89700 -0.92713 -0.75850 -0.68825 -0.68107 -0.63273 -0.56999 -0.53680 -0.51519 -0.45663 -0.45210 -0.43251 -0.40005 -0.39957 -0.36985 -0.35299 -0.34638 -0.34182 -0.33872 -0.32788 -0.27758 -0.27481 -0.27306 -0.25995 -0.21448 -0.19315 -0.02167 0.05356 0.07944 0.08810 0.10012 0.10989 0.12332 0.12964 0.13479 0.14939 0.15102 0.16366 0.17059 0.17495 0.19241 0.20111 0.22082 0.22391 0.24238 0.25154 0.26733 0.26859 0.27095 0.27565 0.29713 0.31525 0.32170 0.33183 0.33611 0.34646 0.35681 0.37753 0.37881 0.39523 0.41161 0.41512 0.43131 0.45063 0.47138 0.48112 0.48163 0.50497 0.55343 0.57548 0.62472 0.67435 0.69885 0.70021 0.82510 0.84904 0.87858 0.88472 0.94801 0.95340 0.97761 1.01155 1.02848 1.05722 1.06886 1.07892 1.08658 1.14199 1.14406 1.15758 1.16516 1.19090 1.27106 1.29550 1.47691 1.57709 1.70447 22.37374 22.50866 22.55949 22.59081 22.64340 22.65140 22.69482 22.72680 41.53199 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 O C C C C C C C C H H H H H H H H H H H H -0.248458 -0.143749 -0.144111 -0.339530 -0.338983 -0.506521 -0.506090 -0.192020 -0.192059 0.254308 0.254391 0.226000 0.183891 0.183436 0.226260 0.215709 0.204605 0.204491 0.215655 0.221416 0.221359 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 O C C C C C C C C -0.248458 0.110559 0.110281 0.070362 0.070713 -0.086208 -0.085945 0.029396 0.029300 0.00000 7.75766578e-01 -9.43833567e-04 8.34996467e-02 8.69447334e+01 1.47383943e-02 9.15760413e+01 -1.44870748e+00 -1.29402512e-02 6.17469345e+01 -20.8038 -10.3415 0.0003 0.0004 0.0006 3.5727 25.7784 148.0884 208.6605 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 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 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