Gaussian 09 GINC-KIMIK2025 CBGUSER 000228897 EM64L-G09RevD.01 6-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 130.0804 0 1 AuxInfo=1/0/N:8,9,6,7,5,10,4,3,2,1/E:(1,2)(3,4)/CRV:6.3,9.1/rA:21OO1NCCCCCCC3HHHHHHHHHHH/rB:;;s1;s1s4;s4;s4;s6;s7s8;s2s3s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6161.inp" -scrdir="/scratch/" chk=000228897.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 000228897 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 14 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 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 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 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 4 5 10 10 20 21 5 6 7 10 11 8 12 13 9 14 15 9 16 17 18 19 1.4611 1.4586 1.2122 1.399 1.0086 1.0023 1.5126 1.5168 1.5177 1.5121 1.0974 1.5382 1.1042 1.1083 1.5384 1.1089 1.1024 1.5424 1.102 1.1053 1.1028 1.104 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 20 1 1 5 5 6 1 1 4 4 10 4 4 4 8 8 12 4 4 4 9 9 14 6 6 6 9 9 16 7 7 7 8 8 18 2 2 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 20 21 21 6 7 6 7 7 10 11 10 11 11 8 12 13 12 13 13 9 14 15 14 15 15 9 16 17 16 17 17 8 18 19 18 19 19 3 5 5 119.6991 123.6616 116.6065 116.425 116.4996 122.9078 121.7399 110.5449 116.0632 113.3233 122.1749 120.9263 113.1512 105.8187 111.3831 110.3603 111.4625 111.8259 106.0842 105.86 109.4812 112.2128 111.3637 111.8223 106.1709 106.9674 111.4872 110.2792 111.4057 110.3826 106.3635 106.9092 111.2802 110.5781 111.1847 110.5882 106.355 120.1402 126.3856 113.4441 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 20 21 21 6 6 7 7 1 1 1 5 5 5 7 7 7 1 1 1 5 5 5 6 6 6 1 1 4 4 11 11 4 4 4 12 12 12 13 13 13 4 4 4 14 14 14 15 15 15 6 6 6 16 16 16 17 17 17 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 2 5 2 5 10 11 10 11 8 12 13 8 12 13 8 12 13 9 14 15 9 14 15 9 14 15 2 3 2 3 2 3 9 16 17 9 16 17 9 16 17 8 18 19 8 18 19 8 18 19 7 18 19 7 18 19 7 18 19 1.0549 -177.0769 178.9007 0.7689 0.0344 -156.6573 153.1368 -3.555 -129.3355 109.3762 -8.1831 162.3223 41.034 -76.5253 6.5819 -114.7064 127.7343 141.8311 21.6853 -95.9312 -150.1211 89.7331 -27.8834 5.9497 -114.1961 128.1874 37.6958 -144.3111 105.8497 -76.1572 -95.8135 82.1796 -16.526 -138.5441 103.5361 104.711 -17.3072 -135.2269 -136.7253 101.2565 -16.6633 -16.1364 -137.7203 104.3093 102.7718 -18.8121 -136.7825 -138.6233 99.7928 -18.1776 20.4464 142.0906 -99.9928 142.5157 -95.8402 22.0765 -99.5494 22.0947 140.0114 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 3403 NPrTT= 17263 LenC2= 3281 LenP2D= 11885. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 2.30D-03 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00119 0.00295 0.00428 0.01415 0.01631 0.01762 0.02032 0.02645 0.03214 0.03472 0.03682 0.04241 0.04809 0.05065 0.05304 0.05549 0.05647 0.06273 0.06822 0.06892 0.07029 0.07134 0.08578 0.09629 0.11037 0.14185 0.14715 0.15671 0.15891 0.16131 0.18856 0.20291 0.21205 0.23996 0.24523 0.25784 0.26588 0.27033 0.27356 0.28913 0.30111 0.30524 0.31208 0.32421 0.32785 0.32974 0.33174 0.33252 0.33355 0.33427 0.33456 0.33543 0.34100 0.46477 0.46665 0.48369 0.88088 RFO step: Lambda=-7.71096195D-07. 1 2 3 0.00227831 0.00000356 0.00000000 0.00000249 0.00000081 0.00000081 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 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 2.86966 2.84954 2.39016 2.62458 1.92743 1.92478 2.84613 2.89485 2.91513 2.86610 2.08215 2.92780 2.09230 2.07857 2.94108 2.08926 2.08765 2.93561 2.08607 2.09175 2.08597 2.09198 2.06302 2.13861 2.07938 2.04824 2.01972 2.17494 2.12634 1.89762 2.03150 1.97069 2.13434 2.04383 2.01485 1.80506 1.91302 1.94202 1.92726 2.00928 1.86668 1.83125 1.88690 1.96507 1.93486 1.96862 1.87637 1.80617 1.96611 1.91985 1.96875 1.92197 1.88076 1.81515 1.96093 1.92467 1.97218 1.91241 1.87840 2.13039 2.16654 1.98612 0.00471 3.12914 3.07489 -0.08387 -0.00251 -2.68012 2.66037 -0.01723 -1.95875 2.26903 0.20799 3.09096 1.03555 -1.02549 0.37537 -1.68004 2.54211 2.38713 0.32150 -1.74871 -2.69143 1.52613 -0.54408 0.03834 -2.02728 2.18569 -0.78972 2.36945 0.43786 -2.68616 3.12256 -0.00146 -0.64258 -2.77422 1.41041 1.40285 -0.72879 -2.82734 -2.76471 1.38684 -0.71171 -0.43706 -2.57580 1.61194 1.59585 -0.54290 -2.63834 -2.58211 1.56232 -0.53312 0.67350 2.80481 -1.38398 2.80337 -1.34850 0.74589 -1.37802 0.75330 2.84769 0.00019 0.00010 -0.00056 0.00018 0.00003 0.00001 -0.00001 -0.00008 -0.00001 0.00009 -0.00003 0.00009 0.00002 -0.00002 0.00005 -0.00002 0.00001 -0.00003 0.00003 -0.00004 0.00004 -0.00004 0.00001 0.00004 -0.00004 -0.00002 0.00000 -0.00001 0.00000 0.00002 -0.00004 0.00006 -0.00003 0.00010 -0.00008 0.00000 0.00001 -0.00001 -0.00003 0.00002 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00002 0.00001 0.00000 -0.00001 0.00006 0.00000 -0.00005 -0.00002 -0.00002 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00004 -0.00001 0.00002 0.00002 0.00001 0.00003 0.00003 -0.00001 0.00002 0.00001 -0.00002 -0.00003 -0.00003 -0.00001 -0.00003 -0.00002 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 0.00002 0.00002 0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00043 0.00006 -0.00036 0.00039 0.00009 0.00004 -0.00008 -0.00006 -0.00010 0.00017 -0.00011 -0.00015 0.00012 0.00000 -0.00011 0.00003 0.00003 0.00007 -0.00003 0.00008 0.00000 0.00005 0.00010 0.00023 -0.00025 0.00001 -0.00019 -0.00007 0.00009 0.00008 -0.00010 -0.00002 0.00010 0.00055 -0.00048 -0.00024 0.00037 0.00023 -0.00017 -0.00020 0.00003 -0.00017 -0.00002 0.00029 0.00002 -0.00005 -0.00008 -0.00020 -0.00023 0.00010 0.00003 0.00035 -0.00003 -0.00005 -0.00029 0.00022 -0.00006 0.00027 -0.00006 0.00018 -0.00003 -0.00015 -0.00078 -0.00068 0.00058 0.00068 0.00009 -0.00020 0.00039 0.00009 0.00092 0.00107 0.00066 0.00100 0.00115 0.00073 0.00073 0.00088 0.00046 -0.00044 -0.00037 -0.00044 -0.00056 -0.00049 -0.00056 -0.00035 -0.00028 -0.00035 0.00247 0.00236 0.00266 0.00255 0.00321 0.00310 -0.00076 -0.00053 -0.00041 -0.00053 -0.00030 -0.00018 -0.00076 -0.00054 -0.00042 -0.00015 0.00012 0.00024 -0.00025 0.00002 0.00014 -0.00037 -0.00010 0.00002 0.00062 0.00020 0.00027 0.00023 -0.00020 -0.00013 0.00045 0.00003 0.00010 0.00077 0.00039 -0.00050 0.00008 -0.00001 -0.00003 -0.00031 -0.00053 -0.00008 0.00029 0.00000 0.00046 -0.00002 0.00000 0.00032 -0.00009 0.00002 -0.00018 0.00011 -0.00017 0.00013 -0.00016 0.00010 0.00008 -0.00013 -0.00042 -0.00035 0.00021 0.00019 0.00000 -0.00014 0.00064 -0.00024 0.00017 -0.00027 0.00008 -0.00032 -0.00003 -0.00020 0.00032 0.00011 0.00035 -0.00001 -0.00019 0.00015 -0.00020 -0.00009 0.00025 0.00006 0.00014 -0.00012 -0.00022 -0.00009 0.00028 0.00007 0.00014 0.00002 -0.00038 -0.00013 0.00007 0.00023 -0.00029 -0.00026 0.00011 0.00043 0.00080 -0.00068 0.00023 0.00042 0.00132 0.00225 0.00258 0.00267 0.00234 0.00267 0.00275 0.00132 0.00165 0.00174 -0.00336 -0.00371 -0.00348 -0.00340 -0.00375 -0.00352 -0.00241 -0.00276 -0.00253 0.00157 0.00119 0.00179 0.00141 0.00101 0.00062 0.00019 0.00015 0.00013 -0.00022 -0.00027 -0.00028 -0.00001 -0.00005 -0.00007 0.00245 0.00221 0.00223 0.00271 0.00247 0.00249 0.00257 0.00233 0.00235 -0.00179 -0.00151 -0.00193 -0.00163 -0.00135 -0.00177 -0.00198 -0.00170 -0.00212 0.00119 0.00045 -0.00087 0.00047 0.00008 0.00001 -0.00039 -0.00059 -0.00019 0.00046 -0.00011 0.00031 0.00011 0.00000 0.00021 -0.00005 0.00005 -0.00010 0.00008 -0.00010 0.00012 -0.00011 0.00020 0.00031 -0.00038 -0.00041 -0.00054 0.00015 0.00029 0.00008 -0.00024 0.00062 -0.00014 0.00072 -0.00075 -0.00016 0.00006 0.00020 -0.00037 0.00012 0.00014 0.00018 -0.00003 0.00010 0.00017 -0.00024 -0.00017 0.00004 -0.00017 0.00024 -0.00010 0.00013 -0.00012 0.00022 -0.00022 0.00037 -0.00004 -0.00011 -0.00019 0.00025 0.00020 -0.00044 -0.00105 -0.00056 0.00100 0.00149 -0.00058 0.00002 0.00081 0.00141 0.00317 0.00365 0.00332 0.00333 0.00382 0.00349 0.00205 0.00253 0.00220 -0.00380 -0.00408 -0.00392 -0.00396 -0.00424 -0.00408 -0.00276 -0.00304 -0.00288 0.00404 0.00354 0.00445 0.00396 0.00422 0.00372 -0.00056 -0.00038 -0.00028 -0.00075 -0.00057 -0.00047 -0.00077 -0.00059 -0.00049 0.00230 0.00234 0.00247 0.00246 0.00249 0.00263 0.00220 0.00223 0.00237 -0.00117 -0.00131 -0.00166 -0.00140 -0.00155 -0.00190 -0.00153 -0.00167 -0.00202 2.87085 2.84999 2.38929 2.62504 1.92751 1.92479 2.84574 2.89426 2.91494 2.86656 2.08204 2.92811 2.09240 2.07857 2.94130 2.08921 2.08769 2.93551 2.08615 2.09165 2.08609 2.09187 2.06322 2.13893 2.07899 2.04783 2.01918 2.17508 2.12662 1.89769 2.03125 1.97131 2.13420 2.04455 2.01410 1.80490 1.91308 1.94222 1.92689 2.00940 1.86682 1.83143 1.88687 1.96517 1.93504 1.96838 1.87621 1.80621 1.96594 1.92008 1.96866 1.92210 1.88064 1.81538 1.96071 1.92503 1.97214 1.91230 1.87820 2.13064 2.16674 1.98567 0.00366 3.12857 3.07589 -0.08238 -0.00309 -2.68010 2.66118 -0.01582 -1.95558 2.27268 0.21132 3.09429 1.03937 -1.02200 0.37742 -1.67751 2.54431 2.38332 0.31742 -1.75263 -2.69539 1.52189 -0.54816 0.03558 -2.03033 2.18281 -0.78568 2.37299 0.44231 -2.68220 3.12678 0.00226 -0.64315 -2.77460 1.41014 1.40210 -0.72936 -2.82781 -2.76548 1.38625 -0.71219 -0.43475 -2.57347 1.61442 1.59830 -0.54041 -2.63571 -2.57991 1.56456 -0.53075 0.67233 2.80350 -1.38564 2.80197 -1.35005 0.74399 -1.37955 0.75162 2.84566 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000562 0.000063 0.007839 0.002278 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.224034e-06 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 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 4 5 10 10 20 21 5 6 7 10 11 8 12 13 9 14 15 9 16 17 18 19 1.5186 1.5079 1.2648 1.3889 1.0199 1.0185 1.5061 1.5319 1.5426 1.5167 1.1018 1.5493 1.1072 1.0999 1.5564 1.1056 1.1047 1.5535 1.1039 1.1069 1.1038 1.107 -DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0006|-DE/DX = 0.0002|-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 = 0.0|-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 = 0.0|-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 10 10 20 1 1 5 5 6 1 1 4 4 10 4 4 4 8 8 12 4 4 4 9 9 14 6 6 6 9 9 16 7 7 7 8 8 18 2 2 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 20 21 21 6 7 6 7 7 10 11 10 11 11 8 12 13 12 13 13 9 14 15 14 15 15 9 16 17 16 17 17 8 18 19 18 19 19 3 5 5 118.2026 122.5335 119.1396 117.3555 115.7214 124.6148 121.8301 108.7254 116.3961 112.9122 122.2889 117.1029 115.4424 103.4222 109.608 111.2696 110.424 115.1232 106.9531 104.9227 108.1114 112.5902 110.8595 112.7939 107.5083 103.4857 112.6499 109.9991 112.8013 110.1205 107.7595 104.0007 112.353 110.2752 112.9979 109.5732 107.6242 122.0625 124.1334 113.7962 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001 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 20 20 21 21 6 6 7 7 1 1 1 5 5 5 7 7 7 1 1 1 5 5 5 6 6 6 1 1 4 4 11 11 4 4 4 12 12 12 13 13 13 4 4 4 14 14 14 15 15 15 6 6 6 16 16 16 17 17 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 2 5 2 5 10 11 10 11 8 12 13 8 12 13 8 12 13 9 14 15 9 14 15 9 14 15 2 3 2 3 2 3 9 16 17 9 16 17 9 16 17 8 18 19 8 18 19 8 18 19 7 18 19 7 18 19 7 18 0.2697 179.2863 176.178 -4.8055 -0.144 -153.5595 152.4281 -0.9874 -112.228 130.0059 11.9171 177.0989 59.3328 -58.756 21.5069 -96.2591 145.6521 136.7723 18.4207 -100.1936 -154.2074 87.441 -31.1732 2.1968 -116.1548 125.2309 -45.2476 135.7593 25.0874 -153.9057 178.9095 -0.0836 -36.8173 -158.9512 80.8108 80.3772 -41.7566 -161.9946 -158.406 79.4601 -40.7779 -25.0415 -147.5826 92.3576 91.4352 -31.1059 -151.1658 -147.9443 89.5146 -30.5453 38.5886 160.704 -79.2963 160.6214 -77.2633 42.7364 -78.9547 43.1607 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 130.0804 AuxInfo=1/0/N:8,9,6,7,5,10,4,3,2,1/E:(1,2)(3,4)/CRV:6.3,9.1/rA:21OO1NCCCCCCC3HHHHHHHHHHH/rB:;;s1;s1s4;s4;s4;s6;s7s8;s2s3s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.982404 0.000000 3.665815 2.264896 0.000000 1.461064 3.534945 3.280464 0.000000 1.458637 2.435332 2.434562 1.512627 0.000000 2.531407 3.895204 3.473383 1.516835 2.661179 0.000000 2.533199 4.958817 4.447454 1.517735 2.647074 2.494023 0.000000 3.611929 5.418760 4.776611 2.436963 3.871732 1.538177 2.475074 0.000000 3.694718 5.892942 5.095194 2.438558 3.823681 2.475788 1.538447 1.542358 0.000000 2.520391 1.212218 1.399001 2.647759 1.512143 3.141937 3.995368 4.595004 4.910439 0.000000 2.144600 3.042999 2.926423 2.280008 1.097370 3.622582 2.896990 4.644652 4.262522 2.189885 0.000000 3.203878 3.701263 2.806983 2.177475 2.866062 1.104205 3.211100 2.197308 3.118550 2.892232 3.817969 0.000000 2.572215 3.757388 3.906936 2.167716 3.082031 1.108326 3.291911 2.204999 3.347638 3.336441 4.133760 1.767985 0.000000 2.590574 5.404877 5.280888 2.157710 3.152017 3.191117 1.108890 3.103993 2.199860 4.596854 3.289026 4.080638 3.727096 0.000000 3.117159 5.214986 4.437472 2.187216 2.798163 3.307063 1.102414 3.352072 2.200692 4.152620 2.663674 3.777259 4.201760 1.768012 0.000000 4.566676 5.973383 5.032783 3.312390 4.618319 2.195950 3.367157 1.102006 2.198625 5.125761 5.398272 2.366106 2.839504 4.110423 4.070017 0.000000 3.920759 5.940281 5.636302 3.060098 4.525530 2.183182 3.063626 1.105324 2.188180 5.272779 5.330383 3.008450 2.352472 3.347408 4.073585 1.767058 0.000000 4.358228 6.822111 6.172217 3.308545 4.715926 3.364553 2.194222 2.196475 1.102840 5.895085 5.084712 4.119274 4.056834 2.366735 2.824295 2.795511 2.359282 0.000000 4.453400 6.316105 5.129009 3.070384 4.249049 3.069566 2.186249 2.189826 1.104031 5.225753 4.572668 3.375107 4.080171 3.020180 2.358804 2.365892 3.023975 1.766591 0.000000 4.524309 2.513345 1.008582 4.226424 3.372151 4.234627 5.435957 5.551489 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-0.02787 -0.01890 0.10161 -0.00271 0.00835 0.03624 -0.00187 0.00197 -0.02707 -0.06392 -0.03245 0.04114 0.00746 -0.01230 -0.00754 -0.05990 -0.08975 0.01033 0.03277 -0.02354 -0.02962 0.00011 -0.00240 0.03000 -0.01450 0.01162 0.12085 -0.09197 0.00475 -0.05117 -0.10185 -0.00283 0.04668 0.08730 -0.16463 -0.03506 -0.02428 0.01927 0.00830 -0.00709 0.04910 -0.17973 -0.02391 0.13050 -0.00411 -0.22288 -0.19647 0.03797 0.43686 0.36717 0.16227 -0.01051 -0.75034 0.37366 0.03794 0.26640 -0.17707 0.09059 0.25672 0.46105 0.43012 0.03974 -0.15625 0.33974 0.50700 -0.19418 -0.03145 0.04297 0.00825 0.00344 -0.00494 0.00621 0.00115 0.00138 -0.00027 -0.00288 -0.00660 -0.00014 -0.00105 0.00006 -0.00007 0.00083 0.00039 0.00035 0.00204 0.00029 0.00027 0.00015 0.00008 0.00064 0.01286 0.00257 -0.00359 -0.00543 -0.03654 0.01473 0.04383 0.01291 0.01526 -0.08698 0.04085 0.06182 0.01671 0.03833 -0.00837 -0.07779 -0.01866 -0.01453 -0.05095 0.03232 -0.01900 0.01203 -0.00214 -0.03834 0.01483 -0.03495 0.03806 0.01193 0.46362 0.41939 0.59856 0.12680 -0.46522 -0.26675 1.63868 -0.04079 0.33319 0.43339 -0.01732 -0.20336 -0.36005 -0.68440 -0.32748 0.13005 0.20722 0.30768 -0.11102 -0.14290 -0.62687 -0.10670 0.00269 -0.09197 -0.19749 0.08699 -0.43170 0.05060 0.07835 0.08256 0.53243 -0.32346 0.03448 -0.01179 0.01627 0.11544 0.02140 0.19036 -0.38024 0.02210 0.19786 -0.12553 0.14107 0.42281 0.19338 -0.40059 -0.02006 0.25773 0.47273 1.11004 1.64085 -0.16460 -0.38075 -0.94315 -0.37104 -0.43516 1.25062 -0.46278 0.55904 0.50715 0.04709 -0.01731 -0.02897 0.02407 -0.07800 -0.07510 -0.15954 -0.14801 -0.56415 0.34351 0.07433 -0.18120 -0.13367 -0.06150 0.00082 -0.04048 -0.00068 -0.06236 -0.01299 -0.00360 -0.04228 -0.00885 -0.01452 -0.00004 -0.00002 -0.00004 -0.00029 -0.00004 -0.00026 -0.00002 -0.00001 0.00011 -0.00002 0.00924 0.01665 0.12998 -0.00265 -0.00841 -0.04054 0.01524 0.12360 0.08693 -0.11034 0.18040 -0.03782 -0.04999 -0.01360 -0.01588 0.00470 0.06895 0.00427 0.01587 0.03987 -0.00652 0.00882 -0.00630 0.00241 -0.01272 -0.00290 0.04095 0.03947 0.00147 0.00301 0.04886 0.06464 -0.05184 -0.03512 0.07871 -0.04993 -0.00995 -0.00760 0.05933 0.02796 -0.01211 -0.04171 0.04580 -0.01320 0.01837 -0.02928 0.05928 0.04700 0.03176 -0.02579 -0.05765 -0.03775 -0.03376 -0.02198 0.03370 -0.07062 -0.05284 -0.01123 -0.01244 -0.02153 -0.02472 -0.07725 0.07889 0.00030 0.01599 0.08001 0.18226 -0.19631 -0.01962 -0.08441 0.02451 0.14314 -0.18690 -0.05087 -0.11668 -0.09047 0.08177 -0.02128 0.09764 0.35020 0.25937 0.59411 -0.18629 0.29111 0.03967 -0.28256 -0.21466 -0.31378 -0.54430 0.27747 -0.20870 -0.11166 -0.44521 -0.48302 -0.04170 -0.14277 0.37345 0.22983 -0.10613 -0.06967 0.12510 0.12619 0.01379 0.01236 0.00273 -0.00286 0.00875 -0.00232 0.00409 0.00180 0.00453 0.00596 0.00027 0.00038 0.00096 -0.00073 0.00053 0.00031 0.00016 0.00003 0.00017 -0.00006 -0.00879 -0.00939 0.01246 -0.00022 -0.00149 -0.00547 0.00188 0.05993 0.04287 -0.06503 0.09838 -0.02440 -0.03558 -0.00167 -0.00675 0.00036 0.07056 -0.00536 0.03623 0.05461 0.00491 0.00834 -0.00815 -0.00250 -0.04556 -0.00405 0.08826 0.04707 -0.02421 0.36911 0.82852 0.48317 -0.81298 -0.11405 0.94902 -1.25505 0.07691 -0.23467 0.53206 0.24977 0.09583 -0.25028 -0.05973 -0.24126 0.40546 -0.09250 0.22666 0.08431 -0.14957 -0.63804 -0.18005 0.14505 -0.27693 -0.23340 0.24318 -0.09583 -0.09996 -0.35262 0.14847 0.23012 -0.13054 -0.52797 0.19209 -0.22299 -0.13860 0.09021 0.39641 -0.45509 -0.09953 -0.31431 0.14482 0.43294 -0.51660 -0.50720 0.05298 -0.26323 -0.14583 -0.26403 -1.48831 -1.74771 -0.36416 -0.95859 0.40354 -0.63332 0.01552 0.96693 -0.21859 0.46067 0.60472 -0.05068 0.20994 -0.28961 -0.04199 -0.26484 0.08476 -0.01137 -0.39753 -0.20444 0.14918 0.03724 -0.03634 -0.18977 -0.00759 0.02916 -0.02503 0.00034 -0.00088 0.00374 0.00424 -0.04753 -0.01978 -0.00338 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 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 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 1.13264 0.85897 0.97291 0.95954 1.05890 1.22888 1.06169 0.28103 0.39182 0.31257 1.13245 0.85924 0.97475 0.82834 1.10691 1.20492 1.09858 0.28379 0.40842 0.28988 1.15915 0.83129 0.82920 0.71063 1.04594 1.05380 1.04401 0.31181 0.33639 0.30075 1.17445 0.81387 0.77025 0.42486 0.86852 0.85416 0.81215 -0.08495 -0.01488 0.01714 1.17429 0.81403 0.75753 0.57983 0.88876 0.91588 0.80715 0.03869 0.16865 0.12785 1.17424 0.81416 0.72442 0.64376 0.88301 0.87753 0.92870 0.09542 0.12000 0.24139 1.17425 0.81418 0.72510 0.63951 0.85698 0.90641 0.92281 0.07782 0.16385 0.23628 1.17428 0.81426 0.72473 0.61238 0.85877 0.90463 0.90153 0.10139 0.18284 0.18270 1.17429 0.81427 0.72513 0.60797 0.90249 0.86001 0.90179 0.17597 0.10765 0.18129 1.17452 0.81402 0.79524 0.23866 0.87366 0.81880 0.80947 0.11786 0.12004 0.07953 0.51422 0.23400 0.51297 0.26714 0.50740 0.23490 0.50787 0.24443 0.51531 0.26162 0.51671 0.26251 0.51580 0.25202 0.51618 0.25254 0.51713 0.26351 0.49401 0.17189 0.50140 0.18901 2.8987 2.4238 4.4933 5.8709 -64.5577 -57.6614 -58.4769 -4.5688 -8.8668 -1.0018 -4.3257 2.5706 1.7551 -4.5688 -8.8668 -1.0018 19.8094 5.8980 -1.8927 -11.1259 10.7417 16.5501 -1.7561 7.6098 7.4537 -3.6070 -1491.0325 -363.8431 -234.7516 -62.0779 -71.7481 -23.4896 -0.5380 -11.0696 0.8500 -265.4679 -282.3127 -96.9417 16.8324 -15.4456 -13.0118 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 130.0804 AuxInfo=1/0/N:8,9,6,7,5,10,4,3,2,1/E:(1,2)(3,4)/CRV:6.3,9.1/rA:21OO1NCCCCCCC3HHHHHHHHHHH/rB:;;s1;s1s4;s4;s4;s6;s7s8;s2s3s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 3.052961 0.000000 3.667034 2.322441 0.000000 1.518557 3.080466 3.800759 0.000000 1.507914 2.460260 2.434973 1.506108 0.000000 2.605874 3.017691 4.487451 1.531890 2.690032 0.000000 2.592107 4.586860 4.963523 1.542621 2.664343 2.498729 0.000000 3.511773 4.562096 5.930131 2.418459 3.883944 1.549324 2.450578 0.000000 3.728844 5.214265 6.011510 2.457323 3.854801 2.436429 1.556354 1.553458 0.000000 2.570525 1.264817 1.388865 2.647475 1.516674 3.186569 4.017083 4.666264 4.947568 0.000000 2.186665 3.384903 2.565281 2.234829 1.101827 3.612542 2.840947 4.615129 4.237197 2.224894 0.000000 3.388515 2.914056 4.298560 2.170469 2.986219 1.107196 3.050929 2.196251 2.848723 3.146938 3.845561 0.000000 2.659773 2.638103 4.538806 2.186093 3.005552 1.099931 3.397635 2.248845 3.424770 3.162077 4.063069 1.773682 0.000000 2.593615 5.179205 5.528630 2.159253 3.131670 3.195058 1.105590 2.971023 2.206800 4.587012 3.203876 3.959407 3.892950 0.000000 3.209674 4.966844 4.859975 2.215717 2.840633 3.301221 1.104734 3.388487 2.230447 4.184228 2.632427 3.577539 4.251582 1.782598 0.000000 4.532434 5.099441 6.625949 3.394198 4.789509 2.221773 3.431416 1.103901 2.227324 5.375285 5.555128 2.472003 2.760264 4.014733 4.252958 0.000000 3.500478 4.990891 6.450097 2.832216 4.274038 2.190593 2.845864 1.106907 2.195791 5.131192 5.013221 3.093083 2.498071 2.958967 3.913147 1.785851 0.000000 4.462402 6.253595 7.022123 3.386208 4.776496 3.419941 2.224287 2.229716 1.103848 5.967971 5.058389 3.910562 4.309313 2.433019 2.800328 2.726246 2.483467 0.000000 4.427427 5.405694 6.065197 2.981639 4.196088 2.828109 2.200419 2.188834 1.107029 5.128258 4.509798 2.803706 3.898555 3.077541 2.429237 2.469172 3.091429 1.784367 0.000000 4.521844 2.548189 1.019950 4.659664 3.375327 5.134842 5.894007 6.636106 6.840263 2.075611 3.584836 4.832114 5.061602 6.494003 5.815830 7.237479 7.176315 7.883316 6.836822 0.000000 3.879532 3.244241 1.018548 4.051214 2.604524 5.001261 4.974326 6.328974 6.175711 2.118476 2.284500 4.871388 5.195091 5.466534 4.685591 7.101758 6.839424 7.121242 6.222885 1.757689 0.000000 2.8297579 0.8134644 0.7359171 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= 121 121 121 121 121 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 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= 3403 NPrTT= 17263 LenC2= 3274 LenP2D= 11755. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 2.05D-03 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 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= 121 121 121 121 121 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -477.648951313095 -477.585611569680 0.063339743415 -477.812062824020 -0.226451254340 -477.786282486328 0.025780337692 -477.858661126534 -0.072378640206 -477.894828188276 -0.036167061741 -477.895261438047 -0.000433249771 -477.895336421476 -0.000074983429 -477.895345738352 -0.000009316876 -477.895446706947 -0.000100968595 -477.895446649087 0.000000057860 -477.895446873967 -0.000000224880 -477.895446911752 -0.000000037786 -477.895446936346 -0.000000024593 -477.895446936565 -0.000000000219 -477.895446936603 -0.000000000038 -477.895446936604 -0.000000000001 -477.895446937 17 4.761633016095e+02 -2.205401454604e+03 7.069118010549e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=29210129. IVT= 64708 IEndB= 64708 NGot= 939524096 MDV= 911308133 LenX= 911308133 LenY= 911292808 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= 7503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.14043165e+00 9.53580696e-01 1.76781388e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.005690328 -0.022892299 -0.030641173 -0.045806408 -0.011648088 -0.054919068 0.003307629 -0.005128330 -0.001791142 -0.000759712 0.003438648 0.012913884 -0.005253844 0.002978800 0.007953189 -0.004434110 0.010337469 -0.005112780 0.005775836 -0.008712959 0.002916296 0.007296592 0.006663945 -0.007430939 0.010093835 -0.000053014 0.007570305 0.032517468 0.019414743 0.050679124 0.003249893 0.000156830 0.004534755 -0.000659954 0.000443517 0.001475603 -0.000896759 -0.001475639 0.003002793 -0.002143113 0.002257194 -0.000804698 -0.000616784 -0.000668819 0.001401968 0.001003369 0.001474767 0.000025991 -0.000348721 -0.000892586 -0.000085025 0.001254331 0.000139864 0.000590882 -0.000758397 0.001006164 0.001113784 -0.010286131 0.004036111 -0.003364573 0.013155310 -0.000876318 0.009970823 0.054919068 0.013872724 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -477.910768844280 -477.911002329776 -0.000233485496 -477.910996080498 0.000006249278 -477.911004228837 -0.000008148339 -477.910947620644 0.000056608194 -477.910947109836 0.000000510808 -477.910947877359 -0.000000767523 -477.910947872648 0.000000004710 -477.910947900021 -0.000000027372 -477.910947903204 -0.000000003183 -477.910947903265 -0.000000000061 -477.910947903268 -0.000000000003 -477.910947903 12 4.756564669895e+02 -2.194764300648e+03 7.021020129146e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=29208426. IVT= 64708 IEndB= 64708 NGot= 939524096 MDV= 911308133 LenX= 911308133 LenY= 911292808 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= 7503 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 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 -18.771101 -18.737647 -14.031577 -10.012134 -9.962279 -9.961965 -9.900301 -9.895846 -9.890549 -9.887942 -0.967780 -0.944025 -0.835438 -0.753825 -0.648207 -0.645966 -0.620834 -0.541527 -0.519546 -0.508081 -0.478030 -0.452802 -0.437303 -0.419926 -0.380764 -0.371922 -0.361257 -0.354189 -0.345858 -0.315615 -0.301523 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1.799583 1.290682 1.522195 1.441562 1.335445 1.242455 1.010392 1.621332 1.084699 1.494454 2.133929 1.401501 1.396837 1.747734 1.295245 1.300174 1.106827 1.766525 2.004976 2.328535 2.361417 2.238202 1.822511 1.531055 1.880805 1.187441 1.463232 1.208801 1.124141 1.164718 1.312819 1.434058 1.450152 1.591171 1.402389 1.488803 1.647273 1.208975 1.224851 1.291325 1.136196 1.250022 1.733820 1.465939 1.494311 1.262953 1.624472 1.490949 1.733584 2.031139 1.604074 1.953085 2.127327 1.779169 1.877168 2.117400 2.482570 2.422301 2.139958 2.727319 2.435275 2.660046 1.927414 1.853126 1.975077 1.816760 1.863109 2.244218 2.350868 2.398087 2.730972 2.638784 2.614710 3.028426 2.939814 2.911867 3.001157 2.724813 3.039166 2.976831 3.132235 2.908769 2.716206 2.615531 2.651324 2.632183 2.708778 2.777655 2.983032 2.749360 3.120940 2.768296 2.935308 5.183000 5.162307 57.421546 57.404521 57.411176 57.410881 57.393462 57.373245 57.372809 80.074230 105.846378 105.844973 4.756564669895D+02 PT1001.500S Sat Jan 6 07:26:17 2018 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 O N C C C C C C C H H H H H H H H H H H -0.258941 -0.187276 -0.622963 0.364412 -0.272666 -0.502637 -0.517177 -0.457513 -0.450855 0.158195 0.251780 0.219898 0.257703 0.247699 0.223067 0.220781 0.232178 0.231274 0.219357 0.334099 0.309584 0.00000 -9.96197 -9.90030 -9.89585 -9.89055 -9.88794 -0.96778 -0.94402 -0.83544 -0.75383 -0.64821 -0.64597 -0.62083 -0.54153 -0.51955 -0.50808 -0.47803 -0.45280 -0.43730 -0.41993 -0.38076 -0.37192 -0.36126 -0.35419 -0.34586 -0.31562 -0.30152 -0.29960 -0.29531 -0.28177 -0.25790 -0.23683 -0.21867 -0.20195 -0.04949 0.03722 0.04568 0.07204 0.08839 0.09217 0.10648 0.11018 0.13470 0.14043 0.14269 0.15492 0.16299 0.18212 0.18719 0.19218 0.20831 0.20980 0.22159 0.22544 0.23915 0.26615 0.28066 0.29166 0.30346 0.30889 0.31688 0.33796 0.35500 0.36247 0.37092 0.39039 0.40004 0.40638 0.41921 0.43320 0.44428 0.45041 0.47857 0.48768 0.50279 0.51717 0.53749 0.56804 0.60530 0.61575 0.67282 0.71018 0.73194 0.79152 0.81024 0.82785 0.88527 0.90109 0.90436 0.91560 0.93925 0.95912 0.96903 1.00255 1.02828 1.06023 1.07847 1.08807 1.12139 1.15686 1.21330 1.24579 1.24987 1.34588 1.37556 1.42749 1.65430 1.70125 22.34171 22.50332 22.54985 22.61899 22.63776 22.67700 22.68152 31.43803 41.51630 41.55408 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 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 -18.77110 -18.73765 -14.03158 -10.01213 -9.96228 -9.96197 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5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 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 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 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 1.13276 0.85889 0.97907 0.97299 1.05521 1.18235 1.06383 0.30449 0.40181 0.34026 1.13252 0.85918 0.97493 0.85628 1.26017 1.05615 1.05955 0.44454 0.30422 0.30333 1.15915 0.83128 0.82700 0.73181 1.01862 1.06442 1.05155 0.28465 0.34071 0.31775 1.17453 0.81385 0.76796 0.46420 0.85888 0.83164 0.81163 -0.14170 -0.00250 0.00122 1.17436 0.81400 0.75457 0.63367 0.90655 0.87411 0.80924 0.06343 0.14265 0.13172 1.17427 0.81418 0.72619 0.65039 0.87589 0.87596 0.92374 0.07688 0.10901 0.25868 1.17428 0.81419 0.72514 0.65321 0.84404 0.90785 0.91750 0.06874 0.18236 0.22769 1.17431 0.81424 0.72388 0.63159 0.85889 0.91221 0.88148 0.10051 0.23731 0.12008 1.17432 0.81427 0.72502 0.61872 0.89168 0.87862 0.87890 0.16710 0.15354 0.12369 1.17458 0.81413 0.79605 0.21836 0.84599 0.82647 0.79995 0.10257 0.10633 0.05767 0.51614 0.27982 0.50947 0.27980 0.50773 0.21751 0.50883 0.24724 0.51390 0.26903 0.51483 0.26227 0.51355 0.26914 0.51507 0.26258 0.51463 0.27604 0.48727 0.17566 0.49294 0.19043 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 O N C C C C C C C H H H H H H H H H H H -0.291644 -0.250888 -0.626938 0.420290 -0.304283 -0.485187 -0.514989 -0.454497 -0.425870 0.257893 0.204039 0.210725 0.274762 0.243929 0.217062 0.222897 0.217316 0.222348 0.209331 0.337067 0.316637 0.00000 5.44055510e-02 -2.50744305e-01 1.77761545e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1383 -0.6373 4.5182 4.5651 -48.8662 -63.4583 -57.2277 2.4884 -10.4214 -1.3324 7.6512 -6.9409 -0.7103 2.4884 -10.4214 -1.3324 -64.5662 -26.9361 -8.4297 -1.4495 -10.6799 23.7719 -17.2502 -12.3130 1.5569 -1.8487 -1324.3746 -341.2233 -267.5536 -8.4579 -30.3755 34.3980 41.0903 51.8501 29.2664 -302.0518 -264.4816 -102.9254 27.9726 11.7335 17.4311 0 -477.9109479 7.661E-9 1.432E-4 5.6884546,-5.1603743,-0.5280803,1.8500653,-7.7480429,-0.9906047 C01 [X(C7H11N1O2)] 0.0544056 -0.2507443 1.7776154 @ -0.000075539 -0.000158268 -0.000218580 0.000024460 -0.000415323 0.000377802 -0.000048036 -0.000077643 0.000090535 0.000114989 0.000299576 0.000184933 0.000173313 -0.000166836 0.000072162 -0.000158461 -0.000123948 -0.000053656 -0.000046976 -0.000056803 -0.000085126 0.000067984 -0.000094482 0.000005661 -0.000014894 0.000099366 0.000007552 0.000008352 0.000521666 -0.000538373 -0.000100564 0.000078120 0.000013869 0.000045066 0.000015262 0.000013508 -0.000020572 -0.000000189 0.000029437 -0.000024891 -0.000006372 0.000055814 0.000017759 0.000030838 0.000025527 0.000011268 0.000018105 -0.000018997 0.000018370 0.000024414 0.000022510 0.000028619 -0.000030931 0.000001673 0.000035261 -0.000015172 -0.000049057 -0.000021329 0.000035887 0.000034772 -0.000034178 0.000022735 0.000028035 130.0804 AuxInfo=1/0/N:8,9,6,7,5,10,4,3,2,1/E:(1,2)(3,4)/CRV:6.3,9.1/rA:21OO1NCCCCCCC3HHHHHHHHHHH/rB:;;s1;s1s4;s4;s4;s6;s7s8;s2s3s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000228897 EM64L-G09RevD.01 6-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C7H11NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 130.0804 0 1 AuxInfo=1/0/N:8,9,6,7,5,10,4,3,2,1/E:(1,2)(3,4)/CRV:6.3,9.1/rA:21OO1NCCCCCCC3HHHHHHHHHHH/rB:;;s1;s1s4;s4;s4;s6;s7s8;s2s3s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6787.inp" -scrdir="/scratch/" chk=000228897-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 000228897 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 14 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 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 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| 0.000517 0.000140 0.105948 0.037690 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.777547e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 539.0948639610 122 284 122 38 38 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 0 130.0804 AuxInfo=1/0/N:8,9,6,7,5,10,4,3,2,1/E:(1,2)(3,4)/CRV:6.3,9.1/rA:21OO1NCCCCCCC3HHHHHHHHHHH/rB:;;s1;s1s4;s4;s4;s6;s7s8;s2s3s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 3.052962 0.000000 3.667034 2.322440 0.000000 1.518556 3.080466 3.800758 0.000000 1.507914 2.460260 2.434973 1.506107 0.000000 2.605874 3.017692 4.487451 1.531890 2.690032 0.000000 2.592106 4.586860 4.963523 1.542621 2.664343 2.498728 0.000000 3.511773 4.562096 5.930131 2.418459 3.883944 1.549325 2.450577 0.000000 3.728844 5.214265 6.011510 2.457324 3.854800 2.436429 1.556354 1.553458 0.000000 2.570526 1.264817 1.388865 2.647475 1.516674 3.186569 4.017083 4.666264 4.947569 0.000000 2.186664 3.384903 2.565280 2.234828 1.101826 3.612542 2.840947 4.615129 4.237198 2.224894 0.000000 3.388516 2.914057 4.298560 2.170469 2.986219 1.107197 3.050929 2.196252 2.848723 3.146939 3.845560 0.000000 2.659774 2.638103 4.538806 2.186093 3.005553 1.099931 3.397635 2.248846 3.424771 3.162078 4.063069 1.773683 0.000000 2.593615 5.179205 5.528630 2.159254 3.131670 3.195058 1.105590 2.971022 2.206799 4.587012 3.203877 3.959407 3.892950 0.000000 3.209673 4.966845 4.859975 2.215717 2.840632 3.301222 1.104735 3.388488 2.230448 4.184228 2.632428 3.577540 4.251583 1.782599 0.000000 4.532434 5.099441 6.625949 3.394198 4.789509 2.221773 3.431415 1.103901 2.227324 5.375285 5.555128 2.472003 2.760264 4.014732 4.252959 0.000000 3.500477 4.990891 6.450097 2.832216 4.274038 2.190594 2.845864 1.106908 2.195792 5.131192 5.013221 3.093084 2.498072 2.958966 3.913148 1.785851 0.000000 4.462402 6.253596 7.022124 3.386209 4.776496 3.419941 2.224287 2.229715 1.103848 5.967971 5.058390 3.910562 4.309313 2.433018 2.800329 2.726246 2.483467 0.000000 4.427427 5.405695 6.065198 2.981640 4.196088 2.828109 2.200419 2.188834 1.107029 5.128259 4.509799 2.803706 3.898556 3.077541 2.429238 2.469172 3.091430 1.784366 0.000000 4.521844 2.548188 1.019950 4.659664 3.375328 5.134842 5.894007 6.636107 6.840263 2.075611 3.584836 4.832114 5.061602 6.494003 5.815831 7.237479 7.176315 7.883317 6.836823 0.000000 3.879532 3.244240 1.018549 4.051213 2.604524 5.001261 4.974326 6.328974 6.175711 2.118476 2.284500 4.871388 5.195091 5.466534 4.685591 7.101758 6.839424 7.121242 6.222885 1.757690 0.000000 C7H11NO2 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 0 130.0804 AuxInfo=1/0/N:8,9,6,7,5,10,4,3,2,1/E:(1,2)(3,4)/CRV:6.3,9.1/rA:21OO1NCCCCCCC3HHHHHHHHHHH/rB:;;s1;s1s4;s4;s4;s6;s7s8;s2s3s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;; 2.8297582 0.8134643 0.7359171 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= 3403 NPrTT= 17263 LenC2= 3274 LenP2D= 11755. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 2.05D-03 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 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= 121 121 121 121 121 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -477.668530903354 -477.731772147704 -0.063241244350 -477.779373897253 -0.047601749549 -477.422027505188 0.357346392066 -477.885935758268 -0.463908253080 -477.907830137134 -0.021894378866 -477.910784789315 -0.002954652180 -477.910900020388 -0.000115231074 -477.910908638832 -0.000008618443 -477.910910217779 -0.000001578947 -477.910968679796 -0.000058462017 -477.910968778020 -0.000000098224 -477.910968728277 0.000000049743 -477.910968797266 -0.000000068989 -477.910968799593 -0.000000002327 -477.910968799747 -0.000000000154 -477.910968799769 -0.000000000022 -477.910968799780 -0.000000000010 -477.910968800 18 4.756564619583e+02 -2.194764268514e+03 7.021019737949e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=29208630. IVT= 64912 IEndB= 64912 NGot= 939524096 MDV= 911307929 LenX= 911307929 LenY= 911292604 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= 7503 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= 939523760 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=29206301. 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= 7503 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= 4.84D-15 1.52D-09 XBig12= 1.03D+02 4.76D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 4.84D-15 1.52D-09 XBig12= 4.46D+01 1.58D+00. 63 vectors produced by pass 2 Test12= 4.84D-15 1.52D-09 XBig12= 9.47D-02 3.67D-02. 63 vectors produced by pass 3 Test12= 4.84D-15 1.52D-09 XBig12= 5.90D-05 8.88D-04. 33 vectors produced by pass 4 Test12= 4.84D-15 1.52D-09 XBig12= 3.60D-09 6.84D-06. 3 vectors produced by pass 5 Test12= 4.84D-15 1.52D-09 XBig12= 2.33D-13 5.10D-08. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 288 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 84.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 105.738 -4.689 82.128 -4.506 2.990 64.948 150.081 -12.936 150.004 -13.027 9.470 121.115 (Enter /mnt/data/applications/G09/g09/l716.exe) PT595.100S Sat Jan 6 07:29:07 2018 -18.77110 -18.73765 -14.03158 -10.01214 -9.96228 -9.96196 -9.90030 -9.89584 -9.89055 -9.88795 -0.96778 -0.94403 -0.83544 -0.75383 -0.64821 -0.64597 -0.62084 -0.54153 -0.51955 -0.50808 -0.47803 -0.45280 -0.43731 -0.41992 -0.38076 -0.37192 -0.36126 -0.35419 -0.34586 -0.31561 -0.30152 -0.29959 -0.29531 -0.28177 -0.25789 -0.23684 -0.21867 -0.20195 -0.04949 0.03722 0.04567 0.07205 0.08840 0.09219 0.10650 0.11018 0.13470 0.14044 0.14270 0.15493 0.16299 0.18211 0.18719 0.19217 0.20831 0.20980 0.22158 0.22544 0.23914 0.26615 0.28066 0.29167 0.30347 0.30886 0.31691 0.33796 0.35498 0.36247 0.37094 0.39041 0.40005 0.40638 0.41921 0.43320 0.44428 0.45042 0.47857 0.48769 0.50279 0.51717 0.53751 0.56804 0.60533 0.61575 0.67283 0.71022 0.73192 0.79152 0.81023 0.82784 0.88526 0.90110 0.90435 0.91560 0.93925 0.95912 0.96902 1.00256 1.02829 1.06022 1.07847 1.08807 1.12139 1.15687 1.21330 1.24576 1.24987 1.34588 1.37556 1.42750 1.65429 1.70124 22.34171 22.50332 22.54985 22.61899 22.63777 22.67699 22.68153 31.43802 41.51630 41.55407 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 O N C C C C C C C H H H H H H H H H H H -0.291674 -0.250864 -0.626919 0.420173 -0.304275 -0.485245 -0.514758 -0.454433 -0.425900 0.257886 0.204021 0.210762 0.274808 0.243851 0.217021 0.222888 0.217301 0.222331 0.209313 0.337068 0.316646 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O O N C C C C C C C -0.291674 -0.250864 0.026795 0.420173 -0.100254 0.000325 -0.053886 -0.014245 0.005744 0.257886 0.00000 1.52791408e-01 -1.23393266e+00 -1.29611997e+00 1.05737618e+02 -4.68878479e+00 8.21277287e+01 -4.50569794e+00 2.99021926e+00 6.49481541e+01 -9.9247 -0.0008 -0.0006 0.0005 7.6505 11.4870 29.4332 46.5675 136.0229 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 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