Gaussian 09 GINC-KIMIK2022 CBGUSER 000269697 EM64L-G09RevD.01 27-Feb-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 178.12319999999994 0 1 AuxInfo=1/0/N:13,9,12,10,7,8,6,4,5,11,14,3,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1/rA:25OO1NC3C3C3C3C3CC3C3C3CC3HHHHHHHHHHH/rB:;;;s3s4;;s4s6;s4;s6;s5;s3s8;s6s10;s9;s1s2s11;s7;s8;s9;s9;s3;s10;s12;s13;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28802.inp" -scrdir="/scratch/" chk=000269697.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 000269697 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 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 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 R26 1 1 2 3 3 3 4 4 4 5 6 6 6 7 8 8 9 9 9 10 10 11 12 13 13 13 14 25 14 5 11 19 5 7 8 10 7 9 12 15 11 16 13 17 18 12 20 14 21 22 23 24 1.3882 0.9938 1.2074 1.393 1.413 1.0046 1.4393 1.4149 1.4285 1.4177 1.3809 1.5061 1.4348 1.088 1.396 1.0748 1.5284 1.1096 1.1096 1.3753 1.0855 1.4586 1.0907 1.097 1.0954 1.0963 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 5 5 11 5 5 7 3 3 4 7 7 9 4 4 6 4 4 11 6 6 6 13 13 17 5 5 12 3 3 8 6 6 10 9 9 9 22 22 23 1 1 2 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 25 11 19 19 7 8 8 4 10 10 9 12 12 6 15 15 11 16 16 13 17 18 17 18 18 12 20 20 8 14 14 10 21 21 22 23 24 23 24 24 2 11 11 112.12 107.8578 127.9108 124.2314 119.2225 107.3243 133.4532 108.0378 130.4221 121.5401 120.7313 120.8053 118.4619 119.035 119.1993 121.7656 107.1104 126.5313 126.3583 111.2286 110.1734 110.5207 109.9722 109.6783 105.0931 117.3486 120.5917 122.0597 109.6698 122.6157 127.7145 122.048 118.0307 119.9212 111.3155 111.27 111.5782 107.6579 107.1023 107.7047 119.2473 110.3549 130.3978 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 25 25 11 11 19 19 5 5 19 19 7 7 8 8 5 5 8 8 5 5 7 7 3 3 4 4 9 9 12 12 7 7 7 12 12 12 7 7 9 9 4 4 16 16 6 6 6 17 17 17 18 18 18 5 5 20 20 3 3 8 8 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 14 14 5 5 5 5 11 11 11 11 5 5 5 5 7 7 7 7 8 8 8 8 10 10 10 10 7 7 7 7 9 9 9 9 9 9 12 12 12 12 11 11 11 11 13 13 13 13 13 13 13 13 13 12 12 12 12 14 14 14 14 2 11 4 10 4 10 8 14 8 14 3 10 3 10 6 15 6 15 11 16 11 16 12 20 12 20 4 15 4 15 13 17 18 13 17 18 10 21 10 21 3 14 3 14 22 23 24 22 23 24 22 23 24 6 21 6 21 1 2 1 2 0.0057 -179.9965 -0.0197 179.9647 179.9978 -0.0177 0.0125 -179.9887 179.9958 -0.0055 -179.9747 0.0392 0.0198 -179.9664 0.1373 -179.7761 -179.8553 0.2312 -0.012 179.9901 179.9813 -0.0166 179.9462 -0.0824 -0.0711 179.9003 -179.8267 0.0845 -0.2782 179.633 98.2857 -139.4995 -23.7956 -81.2731 40.9417 156.6455 0.2518 -179.623 179.8103 -0.0645 0.0 -179.9987 179.9979 -0.0008 -59.6375 -179.7238 59.9519 178.0313 57.945 -62.3793 62.931 -57.1553 -177.4795 -0.0703 179.8022 179.9587 -0.1688 0.0096 -179.9928 -179.9918 0.0057 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 140 150 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= 5671 NPrTT= 29247 LenC2= 5148 LenP2D= 17675. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 5.18D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 140 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00096 0.00389 0.01315 0.01460 0.01635 0.01691 0.01714 0.01740 0.01782 0.01847 0.01902 0.01939 0.02007 0.02126 0.02143 0.02196 0.03185 0.04125 0.05522 0.05543 0.05640 0.06071 0.09274 0.12789 0.13520 0.15977 0.16000 0.16000 0.16000 0.16003 0.16090 0.16322 0.16666 0.22162 0.22549 0.23373 0.23946 0.24282 0.24704 0.24971 0.25123 0.26239 0.27670 0.30497 0.32510 0.32627 0.32732 0.34045 0.34193 0.34322 0.34758 0.35159 0.35250 0.35465 0.36748 0.38053 0.39137 0.39620 0.40747 0.42452 0.43472 0.44206 0.46756 0.46976 0.47568 0.48328 0.49453 0.51904 0.90988 RFO step: Lambda=-5.45691922D-07. 1 2 0.00102429 0.00000058 0.00000037 0.00000024 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 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 2.68330 1.87715 2.36983 2.62925 2.65779 1.92484 2.73277 2.69080 2.71761 2.67329 2.65804 2.87856 2.71561 2.07169 2.65266 2.05634 2.93383 2.09386 2.09074 2.65462 2.06956 2.75372 2.07329 2.08783 2.08914 2.08864 1.89853 1.90325 2.22911 2.15083 2.08065 1.86984 2.33269 1.87694 2.28307 2.12317 2.11602 2.08399 2.08290 2.09089 2.09678 2.09551 1.87012 2.23534 2.17773 1.96477 1.91774 1.91608 1.89901 1.90342 1.85974 2.04888 2.12324 2.11105 1.90463 2.12850 2.25006 2.13878 2.06813 2.07625 1.93355 1.93703 1.93743 1.88984 1.87842 1.88551 2.12914 1.92943 2.22461 0.00137 -3.14129 -0.00079 -3.13806 -3.14079 0.00512 0.00172 -3.13971 -3.14138 0.00037 -3.13811 -0.00036 -0.00039 3.13736 -0.00373 3.13740 -3.14022 0.00091 0.00141 -3.14108 3.13834 -0.00415 3.14016 0.00344 0.00341 -3.13331 -3.11143 0.03063 0.00462 -3.13651 1.80801 -2.35574 -0.31588 -1.30805 0.81138 2.85124 -0.00149 3.13259 3.11505 -0.03406 -0.00192 3.13949 3.14053 -0.00124 -1.05854 3.12460 1.02742 3.09459 0.99454 -1.10264 1.07253 -1.02752 -3.12470 -0.00251 -3.13655 3.13424 0.00020 0.00127 -3.14147 -3.14013 0.00032 0.00021 0.00002 0.00012 0.00002 -0.00017 0.00007 -0.00009 0.00002 0.00013 -0.00001 0.00001 0.00008 0.00009 0.00005 0.00006 0.00001 -0.00009 -0.00001 -0.00001 0.00001 0.00003 0.00015 0.00003 0.00004 0.00005 0.00005 0.00002 0.00005 0.00002 -0.00006 -0.00001 0.00001 0.00000 -0.00001 -0.00007 0.00008 0.00006 -0.00001 -0.00005 -0.00001 0.00001 0.00000 -0.00008 0.00001 0.00007 0.00015 -0.00009 -0.00006 -0.00002 -0.00004 0.00006 -0.00005 0.00000 0.00004 0.00003 0.00002 -0.00005 0.00000 -0.00003 0.00004 0.00002 -0.00005 0.00003 0.00002 -0.00002 0.00000 0.00004 0.00005 -0.00010 -0.00002 0.00003 0.00002 0.00002 0.00000 0.00000 -0.00004 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00003 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00004 0.00002 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00002 0.00003 -0.00002 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00005 0.00001 -0.00002 0.00004 0.00003 -0.00008 -0.00015 -0.00004 -0.00008 0.00006 -0.00007 0.00005 0.00010 0.00005 -0.00005 0.00000 0.00015 0.00006 -0.00002 0.00006 -0.00017 0.00000 0.00003 -0.00007 0.00006 0.00018 0.00002 0.00008 0.00006 0.00008 0.00007 -0.00006 0.00004 0.00003 -0.00003 0.00008 -0.00004 0.00001 -0.00014 0.00013 0.00005 0.00006 -0.00012 -0.00006 -0.00009 0.00014 -0.00018 -0.00011 0.00029 0.00002 -0.00020 -0.00003 0.00011 0.00003 0.00007 -0.00009 -0.00011 0.00020 0.00016 -0.00001 -0.00015 -0.00001 -0.00015 0.00017 0.00004 -0.00002 0.00004 -0.00003 -0.00002 -0.00001 0.00049 -0.00031 -0.00018 -0.00037 0.00042 0.00029 0.00037 -0.00012 -0.00005 -0.00075 -0.00039 -0.00035 0.00000 0.00012 0.00006 0.00025 0.00019 0.00000 0.00005 -0.00017 -0.00012 -0.00070 -0.00010 -0.00054 0.00005 -0.00017 -0.00007 -0.00009 0.00002 0.00028 0.00023 -0.00002 -0.00007 -0.00325 -0.00324 -0.00329 -0.00295 -0.00294 -0.00298 -0.00002 -0.00002 -0.00031 -0.00032 0.00089 0.00050 0.00032 -0.00007 0.00032 0.00034 0.00034 0.00048 0.00050 0.00050 0.00032 0.00034 0.00034 0.00007 0.00008 -0.00004 -0.00003 -0.00072 0.00013 -0.00029 0.00056 0.00036 0.00010 0.00019 0.00010 -0.00032 0.00007 -0.00021 0.00006 0.00026 -0.00003 0.00006 0.00029 0.00009 0.00006 0.00013 -0.00003 -0.00012 -0.00002 -0.00005 0.00009 0.00002 0.00026 0.00006 0.00003 0.00007 0.00005 0.00012 0.00020 0.00014 -0.00034 -0.00006 -0.00002 0.00008 -0.00006 -0.00008 0.00015 0.00020 -0.00009 -0.00011 0.00006 0.00009 -0.00015 -0.00002 -0.00003 0.00005 0.00056 -0.00038 -0.00035 -0.00003 -0.00014 0.00033 -0.00008 0.00001 0.00007 -0.00010 0.00014 -0.00004 0.00002 -0.00011 0.00009 0.00013 -0.00026 0.00019 0.00006 -0.00002 -0.00009 -0.00021 0.00040 -0.00019 -0.00001 0.00012 0.00053 0.00054 -0.00003 -0.00002 -0.00062 -0.00040 -0.00010 0.00013 -0.00016 -0.00017 -0.00024 -0.00025 0.00002 -0.00018 0.00012 -0.00007 -0.00013 -0.00003 -0.00023 -0.00012 0.00019 0.00010 0.00021 0.00011 -0.00033 -0.00014 0.00009 0.00029 0.00308 0.00315 0.00313 0.00266 0.00273 0.00270 -0.00006 -0.00025 0.00036 0.00018 0.00046 0.00022 0.00036 0.00012 -0.00001 0.00001 0.00017 0.00012 0.00014 0.00030 -0.00018 -0.00016 0.00000 -0.00009 0.00010 0.00000 0.00019 -0.00037 -0.00024 -0.00010 0.00003 0.00039 0.00002 0.00004 0.00006 -0.00040 0.00013 -0.00028 0.00011 0.00036 0.00002 0.00000 0.00029 0.00025 0.00012 0.00011 0.00002 -0.00029 -0.00002 -0.00002 0.00002 0.00008 0.00044 0.00008 0.00011 0.00013 0.00013 0.00020 0.00014 0.00018 -0.00031 -0.00009 0.00006 0.00003 -0.00006 -0.00022 0.00028 0.00025 -0.00002 -0.00023 0.00000 0.00000 0.00000 -0.00020 -0.00014 0.00034 0.00058 -0.00058 -0.00038 0.00008 -0.00011 0.00040 -0.00017 -0.00010 0.00027 0.00006 0.00014 -0.00020 0.00001 -0.00026 0.00026 0.00016 -0.00029 0.00023 0.00003 -0.00004 -0.00010 0.00028 0.00009 -0.00037 -0.00038 0.00054 0.00082 0.00090 -0.00015 -0.00007 -0.00137 -0.00080 -0.00045 0.00013 -0.00004 -0.00012 0.00001 -0.00007 0.00002 -0.00012 -0.00005 -0.00019 -0.00083 -0.00013 -0.00077 -0.00007 0.00002 0.00003 0.00011 0.00013 -0.00005 0.00009 0.00007 0.00021 -0.00017 -0.00009 -0.00016 -0.00030 -0.00021 -0.00028 -0.00007 -0.00027 0.00005 -0.00014 0.00135 0.00072 0.00068 0.00005 0.00031 0.00035 0.00051 0.00060 0.00064 0.00081 0.00014 0.00018 0.00034 -0.00002 0.00018 -0.00003 0.00017 -0.00109 -0.00011 -0.00039 0.00059 2.68369 1.87717 2.36987 2.62931 2.65739 1.92497 2.73249 2.69090 2.71798 2.67331 2.65805 2.87886 2.71586 2.07180 2.65277 2.05636 2.93354 2.09384 2.09073 2.65463 2.06964 2.75415 2.07338 2.08794 2.08927 2.08878 1.89872 1.90339 2.22928 2.15051 2.08056 1.86989 2.33272 1.87689 2.28284 2.12345 2.11627 2.08397 2.08267 2.09089 2.09679 2.09551 1.86992 2.23520 2.17807 1.96535 1.91717 1.91571 1.89908 1.90331 1.86014 2.04871 2.12314 2.11132 1.90469 2.12863 2.24986 2.13879 2.06787 2.07651 1.93371 1.93674 1.93766 1.88987 1.87838 1.88541 2.12942 1.92952 2.22424 0.00100 -3.14075 0.00003 -3.13716 -3.14095 0.00505 0.00035 -3.14051 3.14135 0.00050 -3.13815 -0.00048 -0.00038 3.13730 -0.00371 3.13728 -3.14026 0.00072 0.00058 -3.14121 3.13757 -0.00423 3.14018 0.00348 0.00352 -3.13318 -3.11148 0.03072 0.00469 -3.13629 1.80784 -2.35583 -0.31604 -1.30835 0.81116 2.85096 -0.00156 3.13232 3.11511 -0.03420 -0.00058 3.14021 3.14121 -0.00118 -1.05823 3.12494 1.02793 3.09519 0.99518 -1.10184 1.07267 -1.02734 -3.12436 -0.00253 -3.13637 3.13421 0.00037 0.00018 -3.14158 -3.14052 0.00090 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000211 0.000048 0.005266 0.001024 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.986129e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 2 3 3 3 4 4 4 5 6 6 6 7 8 8 9 9 9 10 10 11 12 13 13 13 14 25 14 5 11 19 5 7 8 10 7 9 12 15 11 16 13 17 18 12 20 14 21 22 23 24 1.4199 0.9933 1.2541 1.3913 1.4064 1.0186 1.4461 1.4239 1.4381 1.4146 1.4066 1.5233 1.437 1.0963 1.4037 1.0882 1.5525 1.108 1.1064 1.4048 1.0952 1.4572 1.0971 1.1048 1.1055 1.1053 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 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 14 5 5 11 5 5 7 3 3 4 7 7 9 4 4 6 4 4 11 6 6 6 13 13 17 5 5 12 3 3 8 6 6 10 9 9 9 22 22 23 1 1 2 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 25 11 19 19 7 8 8 4 10 10 9 12 12 6 15 15 11 16 16 13 17 18 17 18 18 12 20 20 8 14 14 10 21 21 22 23 24 23 24 24 2 11 11 108.7777 109.0482 127.7185 123.2332 119.2123 107.1338 133.6535 107.5408 130.8101 121.6486 121.2389 119.404 119.3411 119.799 120.1369 120.0642 107.1499 128.0756 124.7745 112.5731 109.8786 109.7835 108.8051 109.0581 106.5551 117.3922 121.653 120.9542 109.1273 121.954 128.9187 122.5432 118.4952 118.9603 110.7842 110.9835 111.0067 108.28 107.6253 108.0318 121.9909 110.5484 127.4606 -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 = -0.0001|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = -0.0001|-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 = 0.0001|-DE/DX = -0.0001 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 25 25 11 11 19 19 5 5 19 19 7 7 8 8 5 5 8 8 5 5 7 7 3 3 4 4 9 9 12 12 7 7 7 12 12 12 7 7 9 9 4 4 16 16 6 6 6 17 17 17 18 18 18 5 5 20 20 3 3 8 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 14 14 5 5 5 5 11 11 11 11 5 5 5 5 7 7 7 7 8 8 8 8 10 10 10 10 7 7 7 7 9 9 9 9 9 9 12 12 12 12 11 11 11 11 13 13 13 13 13 13 13 13 13 12 12 12 12 14 14 14 2 11 4 10 4 10 8 14 8 14 3 10 3 10 6 15 6 15 11 16 11 16 12 20 12 20 4 15 4 15 13 17 18 13 17 18 10 21 10 21 3 14 3 14 22 23 24 22 23 24 22 23 24 6 21 6 21 1 2 1 0.0787 -179.9829 -0.0455 -179.7979 -179.9542 0.2934 0.0984 -179.8924 180.0121 0.0213 -179.8006 -0.0208 -0.0222 179.7576 -0.2139 179.7597 -179.9212 0.0524 0.0809 -179.9706 179.8136 -0.238 179.9179 0.1973 0.1952 -179.5254 -178.2716 1.7548 0.2649 -179.7087 103.5914 -134.9742 -18.0988 -74.9459 46.4884 163.3638 -0.0851 179.484 178.4794 -1.9515 -0.1102 179.8797 179.9392 -0.0709 -60.6496 179.0262 58.8666 177.3069 56.9827 -63.1769 61.4516 -58.8726 -179.0322 -0.1439 -179.7111 179.5787 0.0116 0.0726 -179.9931 -179.9161 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 178.12319999999994 AuxInfo=1/0/N:13,9,12,10,7,8,6,4,5,11,14,3,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1/rA:25OO1NC3C3C3C3C3CC3C3C3CC3HHHHHHHHHHH/rB:;;;s3s4;;s4s6;s4;s6;s5;s3s8;s6s10;s9;s1s2s11;s7;s8;s9;s9;s3;s10;s12;s13;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.241149 0.000000 2.705376 3.669735 0.000000 4.549691 4.443493 2.292149 0.000000 4.076898 4.690403 1.393027 1.439347 0.000000 6.760695 6.852922 4.160277 2.409431 2.788244 0.000000 5.964376 5.712401 3.621004 1.414927 2.462165 1.380865 0.000000 3.688165 3.100536 2.296389 1.428461 2.310135 3.800893 2.612027 0.000000 8.250149 8.209509 5.666056 3.802543 4.293244 1.506093 2.510103 5.113828 0.000000 5.225288 6.080759 2.551743 2.493254 1.417678 2.458496 2.871822 3.661623 3.808764 0.000000 2.337363 2.422352 1.413040 2.272151 2.268138 4.614136 3.672201 1.395987 6.058556 3.662662 0.000000 6.437122 6.998939 3.731811 2.802402 2.385910 1.434815 2.448428 4.201356 2.527198 1.375271 4.599377 0.000000 8.936645 8.910549 6.380907 4.611773 5.043240 2.504266 3.401776 5.873610 1.528407 4.493596 6.792156 3.255962 0.000000 1.388235 1.207364 2.519112 3.698886 3.663783 6.067929 5.071073 2.562688 7.499437 5.008898 1.458577 6.031255 8.208822 0.000000 6.550210 5.930833 4.457251 2.165153 3.446768 2.161590 1.088027 2.929463 2.748243 3.959807 4.212941 3.447062 3.559255 5.491804 0.000000 4.252286 3.053668 3.334240 2.241327 3.352847 4.382470 3.045779 1.074807 5.517435 4.655339 2.209747 5.030534 6.250386 2.939587 2.971008 0.000000 8.793532 8.919495 6.151735 4.503847 4.770074 2.156914 3.332383 5.860486 1.109633 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5.622827 6.103394 3.462020 4.338312 6.859746 2.179606 5.515844 7.835547 4.222032 1.095420 9.249598 4.336730 7.160543 2.512315 2.502844 8.182242 6.258282 4.037988 1.769888 0.000000 8.888431 9.114137 6.292059 4.846912 4.977774 2.777091 3.848680 6.162707 2.184148 4.206371 6.895178 3.029174 1.096340 8.310223 4.252374 6.684512 2.545608 3.094142 6.897992 4.808802 2.760981 1.764333 1.769846 0.000000 0.993765 2.356076 3.699102 5.478444 5.067859 7.732021 6.888611 4.504525 9.214556 6.215163 3.222945 7.430782 9.893304 1.988396 7.414428 4.924172 9.771118 9.507838 3.392668 6.284099 8.349737 9.580826 10.963611 9.855803 0.000000 2.2345852 0.3158778 0.2844505 -9.94682 -9.91055 -9.91003 -9.90678 -9.90661 -9.90492 -9.90110 -9.89568 -9.88084 -1.03183 -0.94430 -0.90844 -0.78180 -0.72897 -0.71676 -0.68147 -0.66134 -0.61396 -0.57454 -0.55558 -0.54071 -0.51408 -0.50134 -0.46927 -0.42590 -0.41885 -0.41534 -0.40733 -0.39506 -0.39090 -0.37663 -0.37068 -0.36753 -0.36041 -0.34231 -0.33500 -0.31094 -0.29548 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13228 0.85950 0.94482 0.87949 1.04403 1.15531 1.27282 0.27498 0.37941 0.52662 1.13244 0.85923 0.97312 0.83351 1.21580 1.15788 1.03984 0.33841 0.28897 0.36664 1.15911 0.83113 0.82588 0.73718 0.98009 0.99772 1.14753 0.13259 0.18498 0.44841 1.17429 0.81393 0.75491 0.39220 0.93622 0.89226 0.80891 -0.10747 -0.18036 0.21965 1.17433 0.81395 0.76095 0.32563 0.83173 0.94022 0.82127 -0.01802 -0.06329 0.19757 1.17437 0.81398 0.75685 0.36968 0.91802 0.90672 0.77284 -0.17089 -0.26645 0.19223 1.17431 0.81393 0.74700 0.57059 0.91890 0.94257 0.78147 0.17826 0.24423 0.24904 1.17428 0.81404 0.74476 0.58170 0.89707 0.95498 0.79373 0.08688 0.21458 0.23890 1.17423 0.81421 0.72134 0.68186 0.87699 0.92606 0.88343 0.12161 0.22727 0.12385 1.17430 0.81411 0.74693 0.51626 0.91910 0.93518 0.79713 0.03518 0.16916 0.25103 1.17430 0.81412 0.75915 0.32545 0.90144 0.82995 0.87164 -0.05247 -0.10316 0.23144 1.17436 0.81404 0.75290 0.54119 0.93576 0.91796 0.77124 0.13275 0.08144 0.24873 1.17424 0.81435 0.72872 0.66646 0.91577 0.92677 0.87449 0.21062 0.23870 0.13757 1.17451 0.81385 0.80265 0.18742 0.92493 0.81036 0.76013 0.16221 0.11370 0.16487 0.51892 0.22429 0.51582 0.19689 0.51304 0.27967 0.51365 0.27547 0.49123 0.17666 0.51917 0.24089 0.51855 0.24356 0.51355 0.25931 0.51553 0.26401 0.51484 0.26101 0.46972 0.14329 -1.3902 2.5654 0.3433 2.9379 -74.8262 -75.8178 -85.3153 11.0690 2.0870 1.6053 3.8269 2.8353 -6.6622 11.0690 2.0870 1.6053 41.6613 16.9208 -1.8581 -5.6399 54.6935 4.8676 15.0121 -0.4237 -0.2851 -0.6215 -3665.7745 -552.8901 -171.6433 225.9085 88.1548 -7.7949 0.8164 22.9240 -14.6931 -821.0700 -717.2516 -136.8740 1.9419 10.6038 -9.7359 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 178.12319999999994 AuxInfo=1/0/N:13,9,12,10,7,8,6,4,5,11,14,3,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1/rA:25OO1NC3C3C3C3C3CC3C3C3CC3HHHHHHHHHHH/rB:;;;s3s4;;s4s6;s4;s6;s5;s3s8;s6s10;s9;s1s2s11;s7;s8;s9;s9;s3;s10;s12;s13;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.340016 0.000000 2.703380 3.684791 0.000000 4.580387 4.458765 2.289078 0.000000 4.080690 4.710992 1.391338 1.446118 0.000000 6.816795 6.907542 4.198121 2.448799 2.829000 0.000000 6.004285 5.734347 3.627345 1.423908 2.475618 1.406575 0.000000 3.730413 3.103299 2.289611 1.438100 2.320504 3.849636 2.631104 0.000000 8.324279 8.276351 5.720508 3.856742 4.351189 1.523271 2.553652 5.176900 0.000000 5.211094 6.098577 2.551421 2.497861 1.414643 2.492048 2.883585 3.670380 3.866238 0.000000 2.364785 2.432911 1.406439 2.286722 2.278414 4.667449 3.696092 1.403727 6.127168 3.668884 0.000000 6.459757 7.038082 3.756859 2.819787 2.408974 1.437040 2.455263 4.228743 2.555522 1.404764 4.631697 0.000000 9.046914 9.049592 6.462844 4.727409 5.124105 2.558565 3.525166 6.012257 1.552516 4.539365 6.914879 3.265428 0.000000 1.419941 1.254062 2.504163 3.716842 3.665572 6.121842 5.101057 2.581463 7.570695 5.002936 1.457204 6.057291 8.336709 0.000000 6.620282 5.970072 4.479223 2.190167 3.473945 2.173777 1.096289 2.968470 2.768648 3.979865 4.256862 3.453368 3.697679 5.548882 0.000000 4.292403 3.020128 3.334107 2.276483 3.382059 4.460730 3.096962 1.088166 5.611153 4.687295 2.212907 5.084244 6.438670 2.949577 3.044019 0.000000 8.862216 8.970513 6.213207 4.543785 4.834839 2.166997 3.349291 5.903211 1.108022 4.128886 6.753705 2.763946 2.178772 8.202216 3.652248 6.403105 0.000000 8.641523 8.301294 6.166564 4.070084 4.866355 2.164546 2.655596 5.220209 1.106374 4.643817 6.344071 3.452837 2.180847 7.739936 2.425070 5.448737 1.774931 0.000000 2.405327 4.016000 1.018581 3.282771 2.169644 4.982528 4.571263 3.259365 6.498378 2.950960 2.141452 4.305888 7.186033 2.762753 5.469063 4.262322 6.907512 7.033123 0.000000 5.318624 6.584373 2.901190 3.497445 2.196959 3.484052 3.978659 4.515821 4.736058 1.095165 4.223910 2.180678 5.291124 5.399296 5.074916 5.578322 4.848963 5.599843 2.919131 0.000000 7.367828 8.091548 4.687314 3.916728 3.406219 2.184760 3.438364 5.324200 2.731471 2.160927 5.669502 1.097140 3.208923 7.071754 4.346451 6.178229 2.597702 3.774656 5.100319 2.499389 0.000000 8.788166 8.627824 6.342907 4.545567 5.098888 2.831686 3.412628 5.682454 2.201883 4.756511 6.640273 3.674917 1.104832 8.002378 3.440637 6.008364 3.103149 2.538683 7.113256 5.577459 3.860831 0.000000 10.127656 10.058742 7.540927 5.740070 6.190457 3.516247 4.458733 7.001326 2.204935 5.572853 7.963415 4.244335 1.105525 9.384813 4.469992 7.352708 2.510260 2.525385 8.270157 6.289377 4.042274 1.791386 0.000000 8.983325 9.256756 6.366040 4.958631 5.047293 2.821474 3.966338 6.300993 2.205031 4.230832 7.013877 3.014930 1.105262 8.431293 4.389166 6.874365 2.550537 3.106749 6.964880 4.796603 2.698798 1.783746 1.788924 0.000000 0.993343 2.407230 3.694321 5.489737 5.066136 7.776993 6.909680 4.515359 9.276352 6.203628 3.221898 7.451171 9.995691 1.977632 7.460851 4.922031 9.829300 9.554575 3.366495 6.285595 8.360953 9.699503 11.074137 9.948531 0.000000 2.2139710 0.3096457 0.2792093 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= 157 157 157 157 157 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 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5671 NPrTT= 29247 LenC2= 5135 LenP2D= 17594. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 5.56D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 156 157 157 157 157 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -629.883343450216 -629.854626758739 0.028716691477 -630.094191202841 -0.239564444103 -630.075623337803 0.018567865038 -630.166719145180 -0.091095807377 -630.186887242089 -0.020168096909 -630.187627614730 -0.000740372640 -630.187802812152 -0.000175197422 -630.187815908733 -0.000013096580 -630.187816665724 -0.000000756991 -630.187735987118 0.000080678606 -630.187736104810 -0.000000117692 -630.187736122315 -0.000000017505 -630.187736176067 -0.000000053752 -630.187736183776 -0.000000007709 -630.187736184131 -0.000000000355 -630.187736184175 -0.000000000044 -630.187736184172 0.000000000002 -630.187736184 18 6.277114450189e+02 -3.108733125889e+03 1.031407309504e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430774. IVT= 99276 IEndB= 99276 NGot= 939524096 MDV= 852258615 LenX= 852258615 LenY= 852231930 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.46931122e-01 1.00929481e+00 1.35072375e-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 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.003807495 0.033056159 0.004581529 0.030886828 -0.069283281 -0.007275272 -0.006493626 -0.020231615 -0.003107382 0.002552425 0.004109694 0.001698223 -0.000219835 0.005088589 0.000636460 -0.013454478 0.008978832 -0.004689983 0.013213914 -0.006744529 -0.000075249 -0.002296781 0.004581120 0.000440181 -0.004680997 -0.002657153 -0.010366774 0.023766504 0.003469172 0.002366236 0.003631886 0.002172437 0.000415631 -0.016629030 -0.009170815 -0.001377747 -0.005646661 -0.001909933 0.005070522 -0.028251969 0.045290636 0.004296153 -0.003184004 -0.004825428 -0.001487890 0.004403829 -0.008901570 -0.000908687 0.000072761 0.000474235 0.001962419 0.001114568 0.000536616 0.002149215 0.006853662 0.010107297 0.001698796 0.000052216 0.006927963 0.000738736 -0.003095397 0.002837010 -0.000417495 0.003254013 -0.003611022 0.002318273 -0.006797293 -0.001947789 -0.000406499 0.000181209 0.005542796 0.002443656 -0.003041240 -0.003889422 -0.000703052 0.069283281 0.012916330 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -630.195828945124 -630.196022337596 -0.000193392473 -630.196021469518 0.000000868078 -630.195981459096 0.000040010422 -630.195980672850 0.000000786246 -630.195981718631 -0.000001045781 -630.195981716514 0.000000002116 -630.195981726579 -0.000000010065 -630.195981728714 -0.000000002135 -630.195981728814 -0.000000000099 -630.195981728827 -0.000000000013 -630.195981728822 0.000000000005 -630.195981729 12 6.271392853520e+02 -3.093797873529e+03 1.024269396920e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430774. IVT= 99276 IEndB= 99276 NGot= 939524096 MDV= 852258615 LenX= 852258615 LenY= 852231930 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.811816 -18.764667 -14.052408 -10.040817 -9.955600 -9.950299 -9.915364 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C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13235 0.85942 0.94941 0.89315 1.04435 1.12949 1.27299 0.27940 0.38069 0.52662 1.13254 0.85915 0.97744 0.85515 1.21942 1.11454 1.03776 0.36129 0.29528 0.37937 1.15912 0.83113 0.82522 0.74111 0.97924 0.99801 1.14620 0.13172 0.19290 0.44531 1.17431 0.81395 0.75420 0.40742 0.93009 0.88775 0.80815 -0.11111 -0.17133 0.21821 1.17433 0.81396 0.76176 0.32299 0.83310 0.93823 0.82031 -0.02057 -0.06745 0.19547 1.17441 0.81402 0.75606 0.39198 0.90817 0.89955 0.76867 -0.16072 -0.26206 0.19358 1.17436 0.81396 0.74667 0.58870 0.91013 0.93390 0.77576 0.17379 0.23975 0.25324 1.17431 0.81406 0.74411 0.59276 0.89004 0.94753 0.79182 0.08334 0.21028 0.23724 1.17426 0.81422 0.72118 0.68600 0.86770 0.92607 0.87878 0.11980 0.22766 0.12840 1.17432 0.81415 0.74538 0.53245 0.90937 0.92911 0.79600 0.03665 0.16597 0.25488 1.17431 0.81412 0.76084 0.32048 0.89972 0.83325 0.86797 -0.07894 -0.09550 0.22863 1.17440 0.81406 0.75213 0.55999 0.92498 0.91477 0.76540 0.13198 0.07803 0.25089 1.17428 0.81438 0.72714 0.67859 0.90628 0.92215 0.86740 0.20509 0.23693 0.14307 1.17460 0.81387 0.79938 0.24584 0.91188 0.79415 0.74710 0.15932 0.10209 0.17675 0.51530 0.23491 0.50967 0.20803 0.51293 0.27890 0.51470 0.27389 0.48479 0.17718 0.51460 0.24970 0.51583 0.25204 0.51036 0.26512 0.51131 0.27167 0.51153 0.26813 0.47177 0.14049 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 O N C C C C C C C C C C C H H H H H H H H H H H -0.467884 -0.231946 -0.449946 0.288332 0.227874 0.516324 -0.610233 -0.485488 -0.544092 -0.358274 0.275115 -0.366638 -0.675302 0.075011 0.249791 0.282296 0.208171 0.211409 0.338037 0.235698 0.232125 0.224524 0.217019 0.220336 0.387741 0.00000 -6.27172543e-01 1.02739279e+00 1.56894736e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5941 2.6114 0.3988 3.0854 -75.2875 -76.1049 -85.6929 11.3852 2.4076 1.7589 3.7409 2.9236 -6.6645 11.3852 2.4076 1.7589 31.2457 16.9188 -0.9491 -7.2398 56.2433 6.5909 13.9583 -0.1394 0.1208 -0.9768 -3766.2917 -555.0110 -176.9854 234.5829 103.3555 -15.7185 -4.7639 30.2617 -23.6858 -837.4896 -737.0756 -137.6093 -2.5815 13.1135 -11.3018 0 -630.1959817 3.849E-9 8.522E-5 2.781298,2.1735958,-4.9548938,8.4646095,1.7899891,1.3077293 C01 [X(C11H11N1O2)] -0.6271725 1.0273928 0.1568947 @ 0.000071853 0.000187573 -0.000002986 0.000020575 -0.000124375 -0.000053750 -0.000006918 -0.000204393 0.000046825 -0.000032219 0.000180422 -0.000011870 -0.000133365 -0.000143967 -0.000037699 0.000058864 -0.000107371 -0.000100886 0.000021629 0.000048678 0.000010522 0.000154134 -0.000183682 0.000058634 -0.000228199 -0.000032945 0.000110041 0.000035497 0.000045632 -0.000003668 -0.000214207 0.000279149 -0.000110132 0.000054853 0.000066121 0.000020515 0.000070266 -0.000021473 -0.000116803 0.000030160 -0.000049694 0.000095084 -0.000014254 -0.000045473 -0.000012683 -0.000026414 -0.000021099 0.000018266 0.000057431 0.000053039 0.000023153 0.000051173 -0.000015702 0.000043439 0.000070531 0.000042229 0.000013352 0.000021656 0.000026773 -0.000003642 -0.000045878 -0.000004222 -0.000020927 0.000017747 -0.000017703 0.000038933 -0.000041977 -0.000009815 -0.000033992 -0.000017206 0.000041953 0.000032741 0.000024269 0.000010346 -0.000002469 178.12319999999994 AuxInfo=1/0/N:13,9,12,10,7,8,6,4,5,11,14,3,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1/rA:25OO1NC3C3C3C3C3CC3C3C3CC3HHHHHHHHHHH/rB:;;;s3s4;;s4s6;s4;s6;s5;s3s8;s6s10;s9;s1s2s11;s7;s8;s9;s9;s3;s10;s12;s13;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000269697 EM64L-G09RevD.01 27-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C11H11NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 178.12319999999994 0 1 AuxInfo=1/0/N:13,9,12,10,7,8,6,4,5,11,14,3,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1/rA:25OO1NC3C3C3C3C3CC3C3C3CC3HHHHHHHHHHH/rB:;;;s3s4;;s4s6;s4;s6;s5;s3s8;s6s10;s9;s1s2s11;s7;s8;s9;s9;s3;s10;s12;s13;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20105.inp" -scrdir="/scratch/" chk=000269697-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 000269697 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 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 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| 0.000273 0.000093 0.027082 0.009922 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.047242e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 812.1932459427 162 380 162 50 50 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 0 178.12319999999994 AuxInfo=1/0/N:13,9,12,10,7,8,6,4,5,11,14,3,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1/rA:25OO1NC3C3C3C3C3CC3C3C3CC3HHHHHHHHHHH/rB:;;;s3s4;;s4s6;s4;s6;s5;s3s8;s6s10;s9;s1s2s11;s7;s8;s9;s9;s3;s10;s12;s13;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.340015 0.000000 2.703379 3.684791 0.000000 4.580387 4.458764 2.289078 0.000000 4.080691 4.710992 1.391339 1.446118 0.000000 6.816794 6.907541 4.198121 2.448799 2.828999 0.000000 6.004284 5.734347 3.627345 1.423907 2.475617 1.406575 0.000000 3.730412 3.103298 2.289612 1.438100 2.320505 3.849637 2.631104 0.000000 8.324279 8.276351 5.720509 3.856743 4.351189 1.523271 2.553653 5.176901 0.000000 5.211093 6.098576 2.551421 2.497861 1.414642 2.492048 2.883584 3.670381 3.866238 0.000000 2.364785 2.432911 1.406439 2.286722 2.278414 4.667448 3.696092 1.403727 6.127168 3.668884 0.000000 6.459756 7.038081 3.756859 2.819787 2.408973 1.437039 2.455263 4.228744 2.555522 1.404764 4.631696 0.000000 9.046914 9.049591 6.462844 4.727409 5.124104 2.558565 3.525166 6.012258 1.552516 4.539364 6.914879 3.265427 0.000000 1.419940 1.254062 2.504163 3.716842 3.665573 6.121843 5.101058 2.581463 7.570695 5.002936 1.457205 6.057291 8.336709 0.000000 6.620281 5.970071 4.479222 2.190166 3.473944 2.173777 1.096289 2.968470 2.768649 3.979864 4.256861 3.453367 3.697679 5.548882 0.000000 4.292403 3.020128 3.334107 2.276483 3.382059 4.460730 3.096962 1.088165 5.611153 4.687295 2.212907 5.084244 6.438670 2.949578 3.044018 0.000000 8.862216 8.970513 6.213207 4.543785 4.834839 2.166998 3.349291 5.903212 1.108023 4.128887 6.753705 2.763946 2.178772 8.202216 3.652248 6.403105 0.000000 8.641523 8.301294 6.166565 4.070085 4.866355 2.164547 2.655597 5.220210 1.106374 4.643818 6.344072 3.452838 2.180848 7.739937 2.425071 5.448737 1.774931 0.000000 2.405327 4.016000 1.018580 3.282770 2.169644 4.982527 4.571263 3.259365 6.498377 2.950960 2.141452 4.305888 7.186032 2.762754 5.469062 4.262321 6.907512 7.033123 0.000000 5.318624 6.584372 2.901190 3.497445 2.196958 3.484051 3.978658 4.515821 4.736058 1.095165 4.223910 2.180678 5.291124 5.399297 5.074915 5.578322 4.848963 5.599843 2.919131 0.000000 7.367828 8.091547 4.687314 3.916728 3.406219 2.184759 3.438363 5.324201 2.731471 2.160927 5.669501 1.097140 3.208922 7.071755 4.346450 6.178229 2.597702 3.774656 5.100319 2.499390 0.000000 8.788165 8.627824 6.342907 4.545567 5.098888 2.831686 3.412628 5.682455 2.201882 4.756510 6.640272 3.674916 1.104833 8.002378 3.440637 6.008364 3.103149 2.538683 7.113255 5.577459 3.860830 0.000000 10.127656 10.058741 7.540928 5.740069 6.190457 3.516248 4.458733 7.001326 2.204934 5.572853 7.963415 4.244335 1.105525 9.384814 4.469993 7.352708 2.510260 2.525385 8.270157 6.289376 4.042273 1.791386 0.000000 8.983324 9.256756 6.366040 4.958631 5.047293 2.821474 3.966338 6.300994 2.205030 4.230832 7.013877 3.014930 1.105261 8.431294 4.389166 6.874365 2.550537 3.106749 6.964879 4.796603 2.698798 1.783746 1.788924 0.000000 0.993344 2.407230 3.694321 5.489738 5.066137 7.776993 6.909681 4.515359 9.276352 6.203628 3.221898 7.451171 9.995691 1.977632 7.460851 4.922031 9.829300 9.554576 3.366496 6.285595 8.360953 9.699502 11.074137 9.948532 0.000000 C11H11NO2 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 0 178.12319999999994 AuxInfo=1/0/N:13,9,12,10,7,8,6,4,5,11,14,3,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1/rA:25OO1NC3C3C3C3C3CC3C3C3CC3HHHHHHHHHHH/rB:;;;s3s4;;s4s6;s4;s6;s5;s3s8;s6s10;s9;s1s2s11;s7;s8;s9;s9;s3;s10;s12;s13;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 2.2139715 0.3096457 0.2792093 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5671 NPrTT= 29247 LenC2= 5135 LenP2D= 17594. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 5.56D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 157 157 157 157 157 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -629.902239573776 -629.991940097803 -0.089700524027 -630.052415036313 -0.060474938510 -629.537452724770 0.514962311543 -630.155666925975 -0.618214201205 -630.190170844273 -0.034503918298 -630.195468429028 -0.005297584755 -630.195906172971 -0.000437743943 -630.195930311899 -0.000024138928 -630.195937813099 -0.000007501200 -630.195996638477 -0.000058825378 -630.195996682210 -0.000000043733 -630.195996735617 -0.000000053406 -630.195996793328 -0.000000057712 -630.195996810368 -0.000000017040 -630.195996810701 -0.000000000333 -630.195996810711 -0.000000000010 -630.195996810724 -0.000000000012 -630.195996811 18 6.271391751841e+02 -3.093797607555e+03 1.024269189617e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=89431042. IVT= 99544 IEndB= 99544 NGot= 939524096 MDV= 852258347 LenX= 852258347 LenY= 852231662 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= 13203 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= 939523680 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=89338994. 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= 13203 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= 7.18D-15 1.28D-09 XBig12= 7.01D+02 2.02D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 7.18D-15 1.28D-09 XBig12= 1.82D+02 2.35D+00. 75 vectors produced by pass 2 Test12= 7.18D-15 1.28D-09 XBig12= 1.11D+00 1.60D-01. 75 vectors produced by pass 3 Test12= 7.18D-15 1.28D-09 XBig12= 8.08D-04 3.75D-03. 54 vectors produced by pass 4 Test12= 7.18D-15 1.28D-09 XBig12= 1.23D-07 4.10D-05. 10 vectors produced by pass 5 Test12= 7.18D-15 1.28D-09 XBig12= 5.80D-12 2.70D-07. 2 vectors produced by pass 6 Test12= 7.18D-15 1.28D-09 XBig12= 1.13D-15 3.28D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 366 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 144.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 240.302 -7.667 129.109 6.342 2.677 64.846 456.315 -27.603 294.874 22.346 9.230 97.660 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1023.400S 2018-02-27T11:43:53.000+01:00 -18.81182 -18.76467 -14.05241 -10.04082 -9.95561 -9.95030 -9.91536 -9.91496 -9.91266 -9.91150 -9.90969 -9.90691 -9.90012 -9.88603 -1.01299 -0.93470 -0.91033 -0.77718 -0.72631 -0.71436 -0.67909 -0.65882 -0.61344 -0.57281 -0.55497 -0.53682 -0.51540 -0.49750 -0.46836 -0.42395 -0.41704 -0.41030 -0.40854 -0.39395 -0.38931 -0.37394 -0.36962 -0.36733 -0.35870 -0.34499 -0.33244 -0.31248 -0.29689 -0.29462 -0.29022 -0.27753 -0.25888 -0.23688 -0.20762 -0.19466 -0.08987 -0.02819 -0.01575 0.03184 0.05298 0.07084 0.09047 0.09937 0.10456 0.10782 0.12468 0.12605 0.13331 0.14490 0.14841 0.15681 0.16504 0.17480 0.17789 0.18241 0.19988 0.20481 0.21823 0.23677 0.24471 0.25312 0.25863 0.26935 0.27301 0.27868 0.28031 0.29682 0.29704 0.32547 0.33224 0.34734 0.35616 0.36433 0.36874 0.37263 0.38069 0.38724 0.39263 0.39935 0.40633 0.41166 0.42817 0.43619 0.43884 0.46121 0.47145 0.48468 0.49945 0.50752 0.52598 0.53942 0.54881 0.56987 0.58586 0.59127 0.63244 0.65563 0.66097 0.66921 0.69372 0.72160 0.73874 0.76564 0.77938 0.79671 0.80510 0.83223 0.84362 0.86903 0.89459 0.93901 0.94357 0.97044 0.98396 1.00269 1.01265 1.01729 1.05495 1.08332 1.09161 1.10102 1.11162 1.13580 1.14618 1.17954 1.21518 1.31227 1.33103 1.35060 1.43894 1.47970 1.60029 1.70323 22.27661 22.41630 22.51982 22.56796 22.57664 22.59595 22.64132 22.65926 22.71418 22.73611 22.78669 31.50327 41.45721 41.53635 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 O N C C C C C C C C C C C H H H H H H H H H H H -0.467864 -0.231949 -0.449880 0.288403 0.227785 0.516186 -0.610240 -0.485520 -0.544067 -0.358272 0.275023 -0.366604 -0.675285 0.075043 0.249807 0.282313 0.208166 0.211421 0.338041 0.235723 0.232148 0.224523 0.217013 0.220348 0.387740 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O N C C C C C C C C C C C -0.080124 -0.231949 -0.111839 0.288403 0.227785 0.516186 -0.360434 -0.203207 -0.124480 -0.122549 0.275023 -0.134456 -0.013401 0.075043 0.00000 -6.03608696e-01 1.05204440e+00 4.77089144e-02 2.40302018e+02 -7.66656859e+00 1.29109318e+02 6.34172457e+00 2.67712841e+00 6.48460485e+01 -7.0467 -3.0631 -0.0007 -0.0004 0.0003 9.5831 39.9293 63.7739 91.6183 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 39.9146 63.7736 91.6098 122.9359 134.4323 205.5572 239.8085 264.6131 287.3873 332.7235 394.0973 404.6526 434.3306 508.6494 528.2124 536.7884 599.0216 606.1521 615.5790 637.5588 652.2832 719.7085 733.4436 763.8362 785.5843 814.9737 817.6900 847.5542 904.3322 921.0389 932.0399 951.4738 976.1485 1021.4743 1056.1145 1067.4590 1123.2153 1144.1474 1165.2350 1215.3879 1237.2781 1243.2506 1275.7852 1310.1654 1316.4289 1335.3707 1388.5846 1390.6317 1419.5237 1457.1733 1472.4682 1474.2757 1481.8661 1490.7383 1545.0079 1581.6029 1638.6588 1669.5292 2979.1300 2981.6493 3034.7159 3077.1984 3083.4239 3121.0024 3132.4095 3149.2097 3230.8201 3549.0927 3606.2414 2.7763 4.6275 7.5873 5.0650 4.1831 1.2671 3.8665 4.5700 2.5208 5.5867 3.6196 4.8409 2.8955 4.2905 4.9887 1.4712 4.1724 1.9653 1.3773 2.9660 5.0731 4.8512 4.6376 3.8571 1.2239 1.5817 3.1193 1.4210 1.5586 3.6184 6.9528 1.3447 2.0654 2.9106 1.8016 1.7027 1.3213 1.3913 1.8465 1.5871 1.8741 1.3191 1.9775 1.4939 1.8744 3.6085 2.4612 1.6978 2.9387 4.0554 1.0668 1.0640 2.6513 1.3622 6.0790 5.6921 7.5294 8.7669 1.0382 1.0578 1.1003 1.0999 1.1011 1.0876 1.0921 1.0968 1.0985 1.0646 1.0809 0.0026 0.0111 0.0375 0.0451 0.0445 0.0315 0.1310 0.1885 0.1227 0.3644 0.3312 0.4670 0.3218 0.6540 0.8201 0.2498 0.8821 0.4254 0.3075 0.7103 1.2717 1.4805 1.4699 1.3259 0.4450 0.6190 1.2288 0.6014 0.7510 1.8085 3.5586 0.7172 1.1595 1.7893 1.1839 1.1431 0.9822 1.0731 1.4772 1.3813 1.6904 1.2013 1.8964 1.5108 1.9138 3.7913 2.7960 1.9345 3.4890 5.0735 1.3627 1.3626 3.4303 1.7836 8.5495 8.3892 11.9121 14.3974 5.4288 5.5408 5.9701 6.1364 6.1678 6.2419 6.3136 6.4086 6.7556 7.9009 8.2825 0.0725 1.7225 0.0198 0.2871 0.1525 0.1778 0.1377 0.0749 1.0988 5.6714 0.4421 3.0266 2.6044 11.1031 19.8858 116.9855 24.3067 106.5154 8.5931 14.0027 4.8733 50.6884 4.5927 1.5273 3.7306 38.2614 2.9705 27.9995 31.9048 15.2003 102.9708 1.3585 24.2249 220.7553 5.2456 8.8242 199.5428 3.7014 22.7582 2.4705 12.2655 5.7199 42.0742 2.7813 11.7048 62.9224 37.5509 15.4419 1.9907 33.4751 8.2618 4.6765 13.0856 4.7860 88.0282 1.6340 0.1139 607.1227 43.8676 39.5390 8.4172 65.6904 39.0808 8.2540 15.5269 17.6795 0.2123 61.8367 101.9958 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.00 0.03 -0.03 0.04 0.04 -0.09 0.00 -0.01 0.04 0.02 -0.03 0.03 0.00 -0.03 0.06 0.01 -0.06 0.04 0.02 -0.05 0.03 0.03 -0.01 0.00 0.02 -0.07 -0.01 -0.01 -0.05 0.08 0.02 0.00 0.00 -0.01 -0.06 0.07 -0.15 0.24 -0.13 0.02 0.02 -0.04 0.04 -0.05 0.02 0.05 -0.01 -0.02 0.11 -0.24 -0.22 0.05 -0.15 0.21 -0.01 -0.01 0.05 -0.03 -0.05 0.10 -0.01 -0.07 0.07 -0.25 0.41 0.08 -0.14 0.21 -0.19 -0.21 0.32 -0.36 0.01 0.05 -0.06 -0.05 0.01 0.31 0.02 0.03 -0.02 -0.01 -0.01 -0.07 0.01 -0.02 -0.16 -0.01 -0.02 -0.11 0.00 -0.04 -0.02 0.01 -0.03 -0.11 0.02 -0.01 -0.16 -0.01 -0.05 0.13 -0.02 -0.03 -0.07 0.00 0.00 -0.09 -0.01 -0.04 -0.02 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