Gaussian 09 GINC-KIMIK2023 CBGUSER 000245563 EM64L-G09RevD.01 1-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 128.08440000000002 0 1 AuxInfo=1/0/N:7,8,5,6,9,3,4,10,2,1/CRV:8.3,9.1/rA:22OO1CCCCCCCC3HHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s1s3;s1s2s4;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15520.inp" -scrdir="/scratch/" chk=000245563.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 000245563 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 4 5 9 11 6 10 12 7 13 14 8 15 16 8 17 18 19 20 21 22 1.4618 1.3974 1.1993 1.5506 1.5371 1.5484 1.1113 1.5293 1.525 1.1224 1.5313 1.1062 1.1105 1.5309 1.1115 1.1087 1.5324 1.1065 1.1066 1.1085 1.1063 1.1008 1.1003 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 9 4 4 4 5 5 9 3 3 3 6 6 10 3 3 3 7 7 13 4 4 4 8 8 15 5 5 5 8 8 17 6 6 6 7 7 19 1 1 1 3 3 21 1 1 2 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 5 9 11 9 11 11 6 10 12 10 12 12 7 13 14 13 14 14 8 15 16 15 16 16 8 17 18 17 18 18 7 19 20 19 20 20 3 21 22 21 22 22 2 4 4 110.1855 114.3458 102.1314 109.7849 110.1412 109.2273 111.0672 116.8868 103.4288 108.4703 113.3755 107.715 106.4238 112.348 109.5315 109.7885 110.1731 108.8294 105.9678 113.6327 109.0719 108.772 109.6686 109.3761 106.0369 109.9865 110.4402 109.8684 110.2639 110.1778 106.0367 110.6008 109.9691 109.8364 110.0899 110.38 105.8601 106.2987 106.2946 104.6422 113.588 114.9246 110.228 118.5914 109.3968 131.9801 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 10 10 10 9 9 5 5 5 9 9 9 11 11 11 4 4 4 9 9 9 11 11 11 4 4 4 5 5 5 11 11 11 3 3 3 10 10 10 12 12 12 3 3 6 6 12 12 3 3 3 13 13 13 14 14 14 4 4 4 15 15 15 16 16 16 5 5 5 17 17 17 18 18 18 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 10 10 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 21 22 2 4 6 10 12 6 10 12 6 10 12 7 13 14 7 13 14 7 13 14 1 21 22 1 21 22 1 21 22 8 15 16 8 15 16 8 15 16 1 2 1 2 1 2 8 17 18 8 17 18 8 17 18 7 19 20 7 19 20 7 19 20 6 19 20 6 19 20 6 19 20 15.3974 -105.9236 137.4166 -178.4567 3.348 34.3862 -90.9525 156.3276 153.3227 27.984 -84.7359 -88.7686 145.8927 33.1728 -44.1745 -166.9578 77.0758 -158.4827 78.734 -37.2324 79.281 -43.5023 -159.4687 -26.9479 89.5809 -142.1805 94.92 -148.5512 -20.3126 -143.9372 -27.4084 100.8302 -38.3791 -161.0634 83.708 81.8079 -40.8765 -156.105 -160.7133 76.6023 -38.6262 -20.442 161.6898 -148.0109 34.1209 93.76 -84.1082 58.6002 -63.3278 -179.9533 -178.9786 59.0933 -57.5321 -63.1979 174.8741 58.2486 51.9211 -69.883 174.0009 174.2764 52.4723 -63.6438 -69.8306 168.3653 52.2492 -62.3156 59.4173 175.924 59.7172 -178.5498 -62.0431 176.4229 -61.8441 54.6626 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 132 132 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 22 22 22 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= 3570 NPrTT= 18012 LenC2= 3493 LenP2D= 12836. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 1.86D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00409 0.00501 0.00619 0.00801 0.01507 0.02196 0.02450 0.03546 0.03770 0.03988 0.04204 0.04436 0.04669 0.04795 0.04884 0.04906 0.05378 0.05626 0.05744 0.05940 0.06262 0.07540 0.07862 0.07961 0.08062 0.08275 0.08301 0.09557 0.10514 0.11425 0.12002 0.12168 0.14465 0.17080 0.19284 0.22579 0.24900 0.26222 0.27336 0.27559 0.28029 0.28719 0.28932 0.29283 0.29911 0.31343 0.32377 0.32479 0.32545 0.32740 0.32756 0.32943 0.32974 0.32991 0.33010 0.33533 0.33652 0.34078 0.43774 0.95166 RFO step: Lambda=-5.60153775D-06. 1 2 3 0.00194439 0.00000245 0.00000000 0.00000735 0.00000706 0.00000706 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 2.83171 2.68267 2.34605 2.94005 2.92968 2.92681 2.08889 2.91630 2.91058 2.10121 2.92049 2.09230 2.09682 2.92114 2.09026 2.09341 2.92239 2.09793 2.09067 2.09477 2.09065 2.08922 2.08247 1.89802 1.96022 1.76496 1.93957 1.94171 1.91724 1.93624 2.03885 1.79436 1.89657 1.98595 1.89861 1.83683 1.96336 1.90369 1.90370 1.93222 1.89465 1.86333 1.96529 1.89402 1.89410 1.92750 1.90523 1.87528 1.92735 1.91901 1.91403 1.91207 1.92548 1.86495 1.93796 1.91392 1.90857 1.90956 1.92836 1.86400 1.83180 1.88342 1.86182 1.96957 1.98766 1.92123 2.12772 1.89872 2.25663 0.38126 -1.72322 2.49597 -3.13988 0.01654 0.71905 -1.46852 2.87411 2.79051 0.60294 -1.33762 -1.43661 2.65901 0.71845 -0.83948 -2.99039 1.26371 -2.80373 1.32854 -0.70054 1.32861 -0.82230 -2.85138 -0.60776 1.43877 -2.63759 1.47700 -2.75966 -0.55283 -2.66626 -0.61973 1.58710 -0.75761 -2.89689 1.35356 1.33022 -0.80906 -2.84179 -2.91162 1.23228 -0.80045 -0.40216 2.75570 -2.62377 0.53409 1.58249 -1.54284 1.01840 -1.09359 -3.13932 -3.12991 1.04129 -1.00444 -1.09000 3.08120 1.03547 0.90490 -1.20748 3.03728 3.02525 0.91287 -1.12556 -1.19990 2.97091 0.93248 -1.04366 1.07129 3.11869 1.07245 -3.09579 -1.04838 3.12083 -1.04741 0.99999 0.00041 -0.00035 -0.00143 -0.00008 0.00042 0.00001 -0.00002 0.00005 0.00010 0.00003 -0.00006 0.00003 -0.00004 0.00011 -0.00004 0.00010 -0.00015 -0.00002 0.00010 -0.00002 0.00004 0.00015 -0.00022 -0.00025 -0.00002 -0.00009 -0.00001 0.00018 -0.00009 0.00004 -0.00013 -0.00001 -0.00001 0.00020 0.00001 -0.00006 0.00006 0.00005 -0.00002 -0.00009 0.00002 -0.00002 0.00015 -0.00001 0.00006 -0.00007 -0.00008 -0.00005 0.00000 -0.00001 0.00006 -0.00002 0.00000 -0.00003 -0.00003 -0.00002 0.00008 0.00005 -0.00005 -0.00004 0.00012 -0.00012 -0.00023 0.00008 0.00020 -0.00006 -0.00019 0.00024 -0.00005 0.00004 -0.00005 0.00021 0.00001 -0.00003 -0.00003 -0.00020 -0.00013 0.00011 -0.00006 0.00002 0.00011 -0.00006 0.00001 0.00000 0.00004 0.00005 0.00002 0.00006 0.00006 -0.00010 -0.00005 -0.00005 -0.00002 -0.00006 0.00009 -0.00002 -0.00005 0.00009 0.00002 -0.00001 0.00013 -0.00007 -0.00007 -0.00003 -0.00002 -0.00002 0.00002 0.00004 0.00004 0.00007 0.00001 -0.00004 0.00006 0.00001 -0.00002 -0.00007 -0.00004 -0.00001 0.00000 -0.00001 0.00003 0.00003 -0.00007 -0.00003 -0.00003 0.00007 0.00004 0.00004 0.00010 0.00007 0.00008 -0.00005 -0.00008 -0.00007 0.00007 0.00005 0.00001 0.00004 0.00003 -0.00002 -0.00001 -0.00002 -0.00006 -0.00057 0.00013 0.00000 -0.00022 0.00007 0.00053 -0.00004 0.00032 0.00018 -0.00014 0.00000 0.00004 0.00004 0.00002 0.00002 0.00002 0.00001 0.00006 0.00001 0.00007 0.00001 0.00000 0.00006 -0.00003 0.00036 -0.00001 -0.00049 0.00026 0.00003 -0.00016 0.00007 0.00021 -0.00001 -0.00009 -0.00022 0.00004 0.00013 -0.00016 0.00003 0.00009 -0.00011 0.00001 0.00021 -0.00032 0.00033 -0.00001 -0.00002 -0.00021 -0.00021 0.00004 0.00004 -0.00001 0.00017 -0.00003 0.00004 0.00005 -0.00003 -0.00019 0.00020 -0.00008 0.00049 0.00004 -0.00013 0.00042 -0.00058 -0.00022 0.00002 0.00009 -0.00022 -0.00110 -0.00188 -0.00157 0.00093 0.00055 -0.00130 -0.00140 -0.00154 -0.00084 -0.00094 -0.00108 -0.00123 -0.00133 -0.00147 0.00056 0.00047 0.00053 0.00020 0.00011 0.00016 0.00020 0.00011 0.00017 0.00114 0.00172 0.00128 0.00166 0.00225 0.00181 0.00177 0.00235 0.00192 0.00111 0.00121 0.00145 0.00138 0.00149 0.00173 0.00125 0.00135 0.00159 0.00014 -0.00028 -0.00004 -0.00047 0.00024 -0.00019 0.00006 0.00018 0.00016 0.00001 0.00013 0.00011 0.00001 0.00013 0.00011 -0.00020 -0.00002 0.00006 -0.00047 -0.00030 -0.00021 -0.00074 -0.00056 -0.00048 -0.00029 -0.00032 -0.00042 -0.00038 -0.00041 -0.00051 -0.00032 -0.00035 -0.00044 0.00178 -0.00093 -0.00139 0.00014 0.00156 -0.00057 0.00000 -0.00046 -0.00003 0.00029 0.00002 0.00004 -0.00018 0.00010 -0.00011 0.00027 -0.00052 -0.00015 0.00030 -0.00016 0.00010 0.00043 -0.00071 -0.00057 -0.00007 -0.00012 -0.00126 0.00143 -0.00096 0.00109 -0.00083 0.00034 -0.00152 0.00212 -0.00026 0.00015 0.00121 0.00033 0.00010 -0.00117 0.00023 -0.00079 0.00037 0.00104 0.00060 -0.00036 -0.00047 -0.00124 0.00057 -0.00020 0.00071 -0.00049 -0.00004 -0.00058 -0.00041 -0.00008 0.00082 0.00047 -0.00036 -0.00044 -0.00025 -0.00104 -0.00221 0.00026 0.00264 0.00019 -0.00065 0.00053 0.00013 0.00262 0.00297 0.00445 -0.00229 -0.00309 0.00020 -0.00227 -0.00202 0.00178 -0.00069 -0.00044 0.00244 -0.00003 0.00022 0.00233 0.00277 0.00347 0.00165 0.00208 0.00278 -0.00006 0.00038 0.00108 -0.00095 -0.00222 0.00051 -0.00046 -0.00172 0.00101 0.00010 -0.00117 0.00156 -0.00295 -0.00348 -0.00290 -0.00137 -0.00190 -0.00132 -0.00008 -0.00061 -0.00003 0.00238 0.00151 0.00186 0.00099 0.00090 0.00003 -0.00293 -0.00256 -0.00215 -0.00250 -0.00213 -0.00172 -0.00399 -0.00361 -0.00320 0.00231 0.00204 0.00214 0.00365 0.00338 0.00348 0.00164 0.00137 0.00147 0.00108 0.00102 0.00056 0.00087 0.00081 0.00035 -0.00016 -0.00022 -0.00068 0.00122 -0.00080 -0.00140 -0.00007 0.00163 -0.00003 -0.00004 -0.00014 0.00014 0.00015 0.00001 0.00008 -0.00014 0.00012 -0.00010 0.00029 -0.00052 -0.00009 0.00031 -0.00009 0.00012 0.00043 -0.00065 -0.00060 0.00029 -0.00011 -0.00175 0.00168 -0.00093 0.00094 -0.00075 0.00055 -0.00152 0.00203 -0.00048 0.00019 0.00133 0.00017 0.00013 -0.00108 0.00012 -0.00078 0.00059 0.00072 0.00093 -0.00037 -0.00049 -0.00144 0.00036 -0.00016 0.00075 -0.00050 0.00013 -0.00061 -0.00037 -0.00003 0.00079 0.00028 -0.00016 -0.00052 0.00027 -0.00100 -0.00235 0.00068 0.00206 -0.00004 -0.00058 0.00065 -0.00005 0.00153 0.00109 0.00288 -0.00136 -0.00255 -0.00110 -0.00367 -0.00357 0.00093 -0.00164 -0.00153 0.00121 -0.00136 -0.00125 0.00290 0.00324 0.00400 0.00184 0.00218 0.00294 0.00014 0.00049 0.00125 0.00018 -0.00050 0.00179 0.00121 0.00052 0.00282 0.00186 0.00118 0.00348 -0.00184 -0.00226 -0.00144 0.00001 -0.00041 0.00041 0.00116 0.00074 0.00156 0.00252 0.00123 0.00180 0.00051 0.00114 -0.00015 -0.00288 -0.00238 -0.00199 -0.00250 -0.00200 -0.00161 -0.00398 -0.00348 -0.00309 0.00211 0.00202 0.00221 0.00318 0.00309 0.00327 0.00090 0.00081 0.00099 0.00079 0.00070 0.00015 0.00049 0.00040 -0.00015 -0.00048 -0.00056 -0.00112 2.83292 2.68187 2.34466 2.93998 2.93131 2.92678 2.08886 2.91616 2.91072 2.10136 2.92050 2.09238 2.09669 2.92126 2.09016 2.09371 2.92187 2.09785 2.09098 2.09468 2.09077 2.08965 2.08182 1.89742 1.96051 1.76485 1.93782 1.94339 1.91631 1.93718 2.03810 1.79491 1.89505 1.98798 1.89813 1.83702 1.96469 1.90386 1.90384 1.93115 1.89477 1.86256 1.96588 1.89474 1.89503 1.92713 1.90473 1.87383 1.92770 1.91885 1.91478 1.91157 1.92560 1.86434 1.93759 1.91390 1.90936 1.90984 1.92820 1.86348 1.83207 1.88243 1.85947 1.97025 1.98972 1.92120 2.12714 1.89937 2.25658 0.38278 -1.72213 2.49884 -3.14125 0.01399 0.71795 -1.47219 2.87054 2.79144 0.60130 -1.33915 -1.43540 2.65765 0.71720 -0.83659 -2.98715 1.26771 -2.80190 1.33073 -0.69760 1.32875 -0.82181 -2.85014 -0.60758 1.43826 -2.63579 1.47821 -2.75913 -0.55001 -2.66439 -0.61855 1.59058 -0.75945 -2.89915 1.35212 1.33023 -0.80947 -2.84139 -2.91046 1.23302 -0.79889 -0.39964 2.75693 -2.62197 0.53460 1.58362 -1.54300 1.01552 -1.09597 -3.14130 -3.13241 1.03929 -1.00605 -1.09397 3.07772 1.03238 0.90702 -1.20546 3.03949 3.02843 0.91596 -1.12228 -1.19900 2.97172 0.93348 -1.04287 1.07199 3.11883 1.07294 -3.09538 -1.04854 3.12035 -1.04797 0.99887 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001430 0.000155 0.008583 0.001944 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.719248e-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 R23 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 4 5 9 11 6 10 12 7 13 14 8 15 16 8 17 18 19 20 21 22 1.4985 1.4196 1.2415 1.5558 1.5503 1.5488 1.1054 1.5432 1.5402 1.1119 1.5455 1.1072 1.1096 1.5458 1.1061 1.1078 1.5465 1.1102 1.1063 1.1085 1.1063 1.1056 1.102 -DE/DX = 0.0004|-DE/DX = -0.0004|-DE/DX = -0.0014|-DE/DX = -0.0001|-DE/DX = 0.0004|-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 = 0.0|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 9 4 4 4 5 5 9 3 3 3 6 6 10 3 3 3 7 7 13 4 4 4 8 8 15 5 5 5 8 8 17 6 6 6 7 7 19 1 1 1 3 3 21 1 1 2 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 5 9 11 9 11 11 6 10 12 10 12 12 7 13 14 13 14 14 8 15 16 15 16 16 8 17 18 17 18 18 7 19 20 19 20 20 3 21 22 21 22 22 2 4 4 108.7485 112.3121 101.1248 111.1294 111.2518 109.8499 110.9384 116.8178 102.8093 108.6657 113.7863 108.7824 105.2428 112.4922 109.0734 109.0741 110.7082 108.5553 106.7612 112.6029 108.5193 108.5241 110.4379 109.1614 107.4455 110.4288 109.9509 109.6657 109.5535 110.3218 106.8539 111.0368 109.6598 109.353 109.4096 110.4869 106.7991 104.9547 107.9123 106.6743 112.848 113.8845 110.0786 121.9093 108.7888 129.2954 -DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-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 = 0.0002|-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 = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-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 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 10 10 10 9 9 5 5 5 9 9 9 11 11 11 4 4 4 9 9 9 11 11 11 4 4 4 5 5 5 11 11 11 3 3 3 10 10 10 12 12 12 3 3 6 6 12 12 3 3 3 13 13 13 14 14 14 4 4 4 15 15 15 16 16 16 5 5 5 17 17 17 18 18 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 10 10 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 21 22 2 4 6 10 12 6 10 12 6 10 12 7 13 14 7 13 14 7 13 14 1 21 22 1 21 22 1 21 22 8 15 16 8 15 16 8 15 16 1 2 1 2 1 2 8 17 18 8 17 18 8 17 18 7 19 20 7 19 20 7 19 20 6 19 20 6 19 20 6 19 21.8444 -98.7333 143.0083 -179.902 0.9475 41.1988 -84.1397 164.6744 159.8844 34.5458 -76.6401 -82.3114 152.3501 41.1642 -48.0988 -171.3367 72.4051 -160.6421 76.12 -40.1382 76.1238 -47.1141 -163.3723 -34.8221 82.4353 -151.1228 84.6257 -158.1169 -31.6749 -152.7652 -35.5078 90.9342 -43.408 -165.9797 77.5533 76.216 -46.3557 -162.8227 -166.8237 70.6046 -45.8624 -23.0421 157.8898 -150.3309 30.601 90.6697 -88.3984 58.35 -62.658 -179.8695 -179.3307 59.6613 -57.5502 -62.4522 176.5398 59.3283 51.847 -69.1834 174.0235 173.3339 52.3035 -64.4896 -68.7491 170.2205 53.4274 -59.7974 61.3802 178.6877 61.447 -177.3755 -60.068 178.8103 -60.0121 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = 0.0|-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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = -0.0001|-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 = 0.0|-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 0 128.08440000000002 AuxInfo=1/0/N:7,8,5,6,9,3,4,10,2,1/CRV:8.3,9.1/rA:22OO1CCCCCCCC3HHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s1s3;s1s2s4;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.234939 0.000000 2.409365 3.583787 0.000000 2.386143 2.492046 1.550574 0.000000 3.253947 4.267453 1.537055 2.594577 0.000000 3.685778 3.049757 2.624472 1.529318 2.989854 0.000000 4.350153 4.687518 2.548952 2.956497 1.531263 2.518484 0.000000 4.188413 3.773752 2.988029 2.561183 2.509374 1.530928 1.532370 0.000000 1.461849 3.465445 1.548401 2.410590 2.529645 3.799305 3.871079 4.202370 0.000000 1.397396 1.199268 2.414143 1.524967 3.267034 2.552436 3.895021 3.304377 2.345099 0.000000 3.310172 4.492056 1.111286 2.192205 2.173133 3.122233 2.954740 3.610210 2.206710 3.326333 0.000000 2.898628 2.958052 2.183308 1.122409 3.503681 2.154816 3.847680 3.480532 2.847666 2.133828 2.360559 0.000000 3.956975 5.279064 2.173277 3.526307 1.106205 3.994324 2.176409 3.475440 2.926070 4.223003 2.401419 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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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.13241 0.85924 0.95786 0.87029 1.20571 0.98290 1.23421 0.39146 0.13361 0.41997 1.13245 0.85920 0.97693 0.82191 1.18208 1.13798 1.09111 0.37256 0.25170 0.34815 1.17431 0.81412 0.72363 0.57102 0.86599 0.85888 0.90187 0.03194 0.05939 0.13668 1.17426 0.81408 0.72126 0.61667 0.87289 0.87389 0.90100 0.10414 0.00929 0.15966 1.17428 0.81421 0.72292 0.63764 0.87454 0.90826 0.88489 0.08600 0.19031 0.16197 1.17426 0.81423 0.72178 0.64508 0.87135 0.90367 0.89646 0.10752 0.16966 0.14299 1.17427 0.81426 0.72281 0.62189 0.88328 0.86397 0.92029 0.12687 0.05772 0.19613 1.17427 0.81427 0.72276 0.62433 0.90136 0.87643 0.88996 0.17366 0.08374 0.14285 1.17440 0.81411 0.74773 0.63568 0.87140 0.79039 0.93376 0.11656 0.08095 0.21222 1.17459 0.81390 0.80470 0.24401 0.84470 0.83061 0.79273 0.15437 0.04008 0.14851 0.51490 0.24015 0.50598 0.23788 0.51578 0.26674 0.51273 0.27364 0.50849 0.25358 0.51420 0.28190 0.51458 0.29291 0.51495 0.27756 0.51270 0.27346 0.51505 0.27280 0.51803 0.25785 0.51634 0.24856 -3.3848 3.0894 -2.1824 5.0759 -67.0328 -61.4504 -57.9858 5.9293 -4.1128 1.3556 -4.8765 0.7059 4.1705 5.9293 -4.1128 1.3556 -6.7426 12.5721 3.7092 -2.5889 7.4772 -6.2643 4.1957 -0.1466 -0.7937 2.0482 -965.1083 -598.1035 -205.8138 17.0647 -5.6047 27.8676 -3.3461 12.5126 -10.6627 -261.9299 -187.5992 -132.5368 -0.2385 -0.3612 0.6661 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 128.08440000000002 AuxInfo=1/0/N:7,8,5,6,9,3,4,10,2,1/CRV:8.3,9.1/rA:22OO1CCCCCCCC3HHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s1s3;s1s2s4;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.328023 0.000000 2.417028 3.614108 0.000000 2.407488 2.517045 1.555809 0.000000 3.166849 4.157775 1.550320 2.579821 0.000000 3.736608 3.045920 2.639803 1.543240 3.008404 0.000000 4.308010 4.572112 2.573928 2.971597 1.545456 2.548977 0.000000 4.200685 3.660308 3.024376 2.569984 2.539369 1.545801 1.546462 0.000000 1.498474 3.557455 1.548803 2.397748 2.557919 3.826752 3.913772 4.272303 0.000000 1.419607 1.241478 2.419780 1.540213 3.170547 2.582866 3.830788 3.267129 2.372375 0.000000 3.354241 4.555852 1.105395 2.209596 2.188424 3.099228 2.956780 3.603963 2.200984 3.366403 0.000000 2.869474 2.979000 2.182704 1.111911 3.511741 2.173227 3.910796 3.506706 2.750584 2.123466 2.423671 0.000000 3.845905 5.174261 2.179727 3.522569 1.107195 4.020161 2.196464 3.508367 2.927833 4.128142 2.434688 4.319558 0.000000 2.807434 3.763204 2.181510 2.920069 1.109590 3.402071 2.170485 2.782461 2.644069 2.948005 3.083237 3.946607 1.779226 0.000000 4.078300 2.721344 3.549004 2.165514 3.970773 1.106116 3.509361 2.192513 4.497489 2.715712 4.079408 2.559105 5.030913 4.163178 0.000000 4.553113 4.044464 3.024470 2.166808 3.495430 1.107786 2.856121 2.177343 4.365447 3.500096 3.088465 2.397569 4.343129 4.144456 1.784767 0.000000 4.971007 5.301466 2.846876 3.304354 2.189018 2.801515 1.110179 2.184778 4.336182 4.478429 2.803783 4.017294 2.536261 3.094078 3.835892 2.659820 0.000000 5.049927 5.298120 3.525060 4.005828 2.182478 3.511277 1.106336 2.191777 4.713055 4.666495 3.923699 4.990364 2.516527 2.496126 4.356458 3.842127 1.780079 0.000000 3.931960 3.176403 3.393254 2.893426 2.786290 2.184320 2.181670 1.108502 4.327740 3.032432 4.210752 3.922736 3.796273 2.568781 2.480676 3.089774 3.098446 2.524049 0.000000 5.280730 4.483994 4.044158 3.514998 3.505526 2.178739 2.193877 1.106325 5.357846 4.257759 4.477661 4.319519 4.360847 3.783919 2.552614 2.462361 2.529939 2.522126 1.778092 0.000000 2.118197 4.068501 2.225041 2.854722 3.508485 4.369154 4.777460 5.084464 1.105569 2.934149 2.454187 2.764659 3.780025 3.732401 4.974868 4.745042 5.025372 5.655906 5.241748 6.131472 0.000000 2.099390 4.314145 2.235018 3.362660 2.676351 4.664634 4.200295 4.817366 1.101995 3.216467 2.797727 3.829971 2.700186 2.588223 5.391600 5.223553 4.684730 4.799351 4.780335 5.903576 1.809199 0.000000 1.9459194 1.3264792 0.9622784 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= 123 123 123 123 123 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 3570 NPrTT= 18012 LenC2= 3493 LenP2D= 12830. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 2.02D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 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= 123 123 123 123 123 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -461.670011665460 -461.650460565398 0.019551100062 -461.829936597866 -0.179476032468 -461.835271225538 -0.005334627672 -461.903689868993 -0.068418643455 -461.906909215959 -0.003219346966 -461.907197145825 -0.000287929866 -461.907211882132 -0.000014736307 -461.907264191474 -0.000052309342 -461.907264265908 -0.000000074434 -461.907264380388 -0.000000114480 -461.907264518072 -0.000000137684 -461.907264534965 -0.000000016893 -461.907264535442 -0.000000000477 -461.907264535460 -0.000000000019 -461.907264535462 -0.000000000002 -461.907264535 16 4.600345642452e+02 -2.210119233111e+03 7.219129391242e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=31110819. IVT= 66210 IEndB= 66210 NGot= 939524096 MDV= 909422762 LenX= 909422762 LenY= 909406945 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= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.33169979e+00 1.21548014e+00 -8.58614892e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.007607809 0.004079024 0.007930095 0.014394976 -0.067337080 0.017523489 0.000668145 0.008341755 -0.006479490 0.001086280 0.001114570 -0.009073817 -0.002523793 0.002737035 0.005077393 -0.003187796 -0.012840998 -0.005889720 -0.006898994 0.001881589 0.006063449 -0.004340110 -0.004209490 0.003452468 0.003745250 0.009774403 -0.005341395 -0.009524963 0.043179697 -0.014475117 0.001381178 -0.000749974 0.003567029 0.000376583 0.000651095 0.007379408 0.001203907 0.001135486 -0.000790203 -0.000093588 -0.001426829 -0.000633182 0.000885155 0.002855459 -0.000884637 -0.000841591 0.000914166 0.000917490 -0.000133677 -0.000413395 -0.002588991 0.000015065 0.000399383 0.000557781 0.000566382 0.001428877 0.000547517 0.000125161 -0.000685541 -0.001109388 -0.000697353 0.004336427 -0.003214535 -0.003814027 0.004834341 -0.002535645 0.067337080 0.011177076 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -461.911829298240 -461.914044243761 -0.002214945521 -461.914016236684 0.000028007077 -461.914059923943 -0.000043687259 -461.914072249071 -0.000012325128 -461.914210008592 -0.000137759521 -461.914210269123 -0.000000260531 -461.914210268438 0.000000000686 -461.914210388529 -0.000000120092 -461.914210389378 -0.000000000849 -461.914210389945 -0.000000000567 -461.914210389985 -0.000000000039 -461.914210389974 0.000000000010 -461.914210390 13 4.596316229677e+02 -2.203421251104e+03 7.188412649389e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=31110434. IVT= 66210 IEndB= 66210 NGot= 939524096 MDV= 909422762 LenX= 909422762 LenY= 909406945 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= 7750 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 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 -18.801032 -18.758416 -10.022544 -9.962346 -9.928622 -9.926998 -9.904119 -9.902999 -9.899137 -9.895843 -1.000333 -0.936620 -0.773574 -0.702925 -0.694069 -0.641608 -0.575461 -0.554297 -0.518485 -0.484962 -0.455672 -0.430566 -0.422580 -0.418744 -0.404290 -0.373542 -0.366858 -0.344115 -0.340961 -0.336563 -0.332148 -0.325143 -0.292975 -0.287136 -0.277821 -0.271724 -0.248733 -0.221566 -0.044492 0.038940 0.073067 0.083599 0.096993 0.101738 0.108202 0.120067 0.121399 0.126783 0.144581 0.151478 0.159733 0.168981 0.183393 0.189057 0.190437 0.202863 0.208937 0.216030 0.224368 0.227216 0.242666 0.268481 0.279747 0.287262 0.294705 0.302509 0.315250 0.334722 0.340969 0.354206 0.374931 0.386797 0.395273 0.405302 0.418167 0.433198 0.449075 0.468305 0.477190 0.487049 0.493894 0.524933 0.538034 0.568047 0.629523 0.681207 0.717790 0.738252 0.775785 0.824248 0.832270 0.866540 0.881023 0.910652 0.924154 0.979631 0.997376 1.010598 1.026441 1.046648 1.063631 1.101180 1.107525 1.122568 1.150492 1.170484 1.191193 1.230633 1.241762 1.366904 1.412729 1.437746 1.660388 1.740076 22.391356 22.477571 22.538715 22.600410 22.611327 22.660786 22.664479 22.668130 41.499690 41.557090 29.115958 29.116933 15.956736 15.958205 15.956667 15.957878 15.957697 15.957817 15.958362 15.958265 2.464349 2.729811 1.417824 1.498318 1.466678 1.621503 1.445503 1.468076 1.275420 1.758066 1.145092 1.232483 1.239102 1.224391 1.041354 1.941024 1.501247 1.407395 1.274318 1.502370 1.316992 1.458994 1.849690 1.165698 1.473676 1.381000 2.268710 2.352208 2.243892 2.049000 1.109130 1.199423 1.109931 1.079299 1.166850 1.678067 1.349447 1.595146 1.053302 1.408882 1.330267 1.370405 1.594722 1.339676 1.216467 1.140408 1.360725 1.410480 1.268842 1.552475 1.708560 1.833559 1.598662 1.583499 1.257477 1.492506 1.900244 1.712785 1.586809 1.478955 1.401471 2.334345 1.927393 1.865112 1.878000 2.526006 2.194201 2.176151 2.281474 2.059736 2.350884 2.592512 2.541189 2.070724 2.137817 1.895771 2.026951 2.138371 2.529246 2.647844 2.748531 2.888540 2.835710 2.781452 2.885936 3.015139 3.056668 3.013624 3.079654 2.984879 2.882962 2.652298 2.754313 2.641743 2.743301 2.738237 2.704026 2.678471 2.911602 2.783314 2.897406 2.875165 5.018306 5.373604 57.409723 57.411066 57.409213 57.410764 57.406255 57.383677 57.362643 57.388279 105.849162 105.840241 4.596316229677D+02 PT486.600S Thu Feb 1 07:44:53 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 22 O O C C C C C C C C H H H H H H H H H H H H -0.187665 -0.174084 -0.137832 -0.247150 -0.455005 -0.446995 -0.381485 -0.403612 -0.377205 0.151791 0.244954 0.256139 0.217479 0.213629 0.237922 0.203896 0.192513 0.207497 0.213840 0.212151 0.224126 0.235096 0.00000 -9.92700 -9.90412 -9.90300 -9.89914 -9.89584 -1.00033 -0.93662 -0.77357 -0.70292 -0.69407 -0.64161 -0.57546 -0.55430 -0.51848 -0.48496 -0.45567 -0.43057 -0.42258 -0.41874 -0.40429 -0.37354 -0.36686 -0.34411 -0.34096 -0.33656 -0.33215 -0.32514 -0.29297 -0.28714 -0.27782 -0.27172 -0.24873 -0.22157 -0.04449 0.03894 0.07307 0.08360 0.09699 0.10174 0.10820 0.12007 0.12140 0.12678 0.14458 0.15148 0.15973 0.16898 0.18339 0.18906 0.19044 0.20286 0.20894 0.21603 0.22437 0.22722 0.24267 0.26848 0.27975 0.28726 0.29470 0.30251 0.31525 0.33472 0.34097 0.35421 0.37493 0.38680 0.39527 0.40530 0.41817 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-0.27085 0.48478 0.48388 -1.32836 0.29176 -0.70548 1.08807 -1.24853 0.18848 -0.35212 0.59572 -0.30599 -0.13942 0.37744 0.80447 -1.28142 -1.37651 -0.52432 -0.15684 2.25656 0.48303 -0.71900 0.18034 -0.18560 0.11627 -0.24739 0.22989 -0.09142 0.06769 -0.04581 -0.04424 0.06514 0.04479 0.00263 -0.03091 0.00630 -0.04042 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.13248 0.85920 0.96052 0.88631 1.20935 0.97521 1.20793 0.40168 0.16058 0.40633 1.13254 0.85913 0.97996 0.84718 1.17627 1.09628 1.10146 0.39479 0.25996 0.35994 1.17433 0.81412 0.72393 0.57503 0.86136 0.85663 0.90117 0.02789 0.06852 0.15548 1.17430 0.81408 0.72196 0.61997 0.86942 0.87049 0.89546 0.10856 0.01933 0.14062 1.17429 0.81423 0.72192 0.64178 0.87061 0.90691 0.88177 0.08489 0.18174 0.15534 1.17428 0.81423 0.72240 0.65089 0.86455 0.90451 0.89310 0.10394 0.16584 0.14156 1.17430 0.81427 0.72249 0.62893 0.87779 0.85800 0.91953 0.12849 0.06253 0.19379 1.17429 0.81428 0.72226 0.63173 0.89979 0.87039 0.88742 0.17086 0.08671 0.14724 1.17444 0.81411 0.74663 0.64826 0.87266 0.80333 0.90003 0.11166 0.09547 0.18976 1.17469 0.81392 0.80380 0.27055 0.81485 0.81599 0.79017 0.15906 0.03392 0.15060 0.51607 0.24011 0.51015 0.23568 0.51509 0.27488 0.51216 0.27123 0.51015 0.25556 0.51397 0.28593 0.51329 0.29804 0.51456 0.27900 0.51235 0.26967 0.51485 0.27682 0.51478 0.26249 0.51443 0.25120 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 O O C C C C C C C C H H H H H H H H H H H H -0.199594 -0.207519 -0.158484 -0.234177 -0.433474 -0.435301 -0.380117 -0.404974 -0.356357 0.172449 0.243816 0.254174 0.210037 0.216605 0.234290 0.200104 0.188667 0.206436 0.217986 0.208335 0.222733 0.234363 0.00000 -1.22611422e+00 1.26196344e+00 -1.03039807e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.1165 3.2076 -2.6190 5.1827 -66.0739 -61.2095 -58.8292 5.5583 -4.9505 1.5773 -4.0363 0.8281 3.2083 5.5583 -4.9505 1.5773 -1.4183 13.4990 -1.3410 -0.6205 5.4428 -9.1952 3.7074 0.2178 -4.1994 2.1794 -937.5820 -598.3267 -223.4892 2.8069 -13.4305 17.7741 6.9985 3.9643 -4.6167 -257.4625 -187.9228 -138.5418 2.0167 -4.7620 -2.1566 0 -461.9142104 5.276E-9 2.981E-4 -3.0009242,0.6156426,2.3852815,4.1324568,-3.6805964,1.1727116 C01 [X(C8H12O2)] -1.2261142 1.2619634 -1.0303981 @ 0.000227929 -0.000582917 0.000452899 -0.000378523 0.001296377 -0.000477829 0.000525156 0.000125968 -0.000100902 -0.000013320 -0.000343298 0.000315808 -0.000353635 -0.000199080 0.000022517 0.000228891 0.000446786 -0.000026939 0.000146037 -0.000043491 0.000073276 -0.000101277 0.000072865 -0.000080938 -0.000710445 0.000430800 -0.000331120 0.000705055 -0.000715949 0.000255720 -0.000090052 -0.000149254 -0.000020300 -0.000036197 0.000097708 -0.000061404 -0.000083196 0.000007687 0.000048539 -0.000036096 0.000090779 0.000000953 -0.000135780 -0.000009215 -0.000097463 -0.000110483 -0.000138414 -0.000075619 -0.000021451 -0.000010587 0.000033502 -0.000134663 -0.000013557 0.000030525 -0.000030997 -0.000037368 -0.000025314 -0.000044123 -0.000018850 0.000081401 0.000192043 -0.000011693 -0.000042631 0.000255125 -0.000295297 0.000025318 128.08440000000002 AuxInfo=1/0/N:7,8,5,6,9,3,4,10,2,1/CRV:8.3,9.1/rA:22OO1CCCCCCCC3HHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s1s3;s1s2s4;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000245563 EM64L-G09RevD.01 1-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C8H12O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 128.08440000000002 0 1 AuxInfo=1/0/N:7,8,5,6,9,3,4,10,2,1/CRV:8.3,9.1/rA:22OO1CCCCCCCC3HHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s1s3;s1s2s4;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21825.inp" -scrdir="/scratch/" chk=000245563-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 000245563 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.001292 0.000302 0.009262 0.003551 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -8.600161e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 563.0341250380 124 288 124 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 22 22 22 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 0 128.08440000000002 AuxInfo=1/0/N:7,8,5,6,9,3,4,10,2,1/CRV:8.3,9.1/rA:22OO1CCCCCCCC3HHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s1s3;s1s2s4;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.328023 0.000000 2.417028 3.614108 0.000000 2.407488 2.517045 1.555809 0.000000 3.166850 4.157775 1.550320 2.579821 0.000000 3.736608 3.045919 2.639803 1.543239 3.008404 0.000000 4.308010 4.572111 2.573928 2.971597 1.545457 2.548977 0.000000 4.200686 3.660308 3.024377 2.569984 2.539369 1.545801 1.546461 0.000000 1.498475 3.557455 1.548802 2.397748 2.557919 3.826752 3.913771 4.272304 0.000000 1.419607 1.241478 2.419781 1.540213 3.170547 2.582866 3.830788 3.267130 2.372375 0.000000 3.354242 4.555853 1.105395 2.209597 2.188424 3.099228 2.956780 3.603963 2.200984 3.366403 0.000000 2.869473 2.979000 2.182704 1.111911 3.511741 2.173227 3.910795 3.506707 2.750583 2.123466 2.423672 0.000000 3.845905 5.174261 2.179727 3.522569 1.107195 4.020161 2.196464 3.508367 2.927833 4.128142 2.434687 4.319558 0.000000 2.807435 3.763204 2.181510 2.920069 1.109588 3.402071 2.170484 2.782461 2.644068 2.948006 3.083237 3.946607 1.779226 0.000000 4.078300 2.721344 3.549005 2.165514 3.970774 1.106116 3.509361 2.192514 4.497489 2.715712 4.079408 2.559105 5.030914 4.163179 0.000000 4.553114 4.044464 3.024471 2.166809 3.495431 1.107787 2.856120 2.177344 4.365447 3.500097 3.088466 2.397570 4.343130 4.144456 1.784768 0.000000 4.971008 5.301466 2.846877 3.304354 2.189019 2.801515 1.110179 2.184778 4.336182 4.478430 2.803783 4.017294 2.536261 3.094078 3.835892 2.659820 0.000000 5.049927 5.298120 3.525060 4.005827 2.182478 3.511277 1.106336 2.191777 4.713055 4.666495 3.923699 4.990363 2.516528 2.496125 4.356458 3.842127 1.780079 0.000000 3.931961 3.176403 3.393254 2.893426 2.786290 2.184320 2.181670 1.108503 4.327740 3.032433 4.210752 3.922735 3.796274 2.568782 2.480676 3.089775 3.098446 2.524049 0.000000 5.280731 4.483994 4.044159 3.514998 3.505526 2.178740 2.193877 1.106325 5.357846 4.257760 4.477662 4.319520 4.360847 3.783919 2.552615 2.462361 2.529940 2.522126 1.778092 0.000000 2.118197 4.068501 2.225040 2.854722 3.508485 4.369153 4.777459 5.084464 1.105569 2.934149 2.454187 2.764658 3.780024 3.732400 4.974868 4.745042 5.025372 5.655906 5.241748 6.131472 0.000000 2.099389 4.314144 2.235017 3.362660 2.676350 4.664633 4.200295 4.817366 1.101994 3.216466 2.797727 3.829970 2.700186 2.588222 5.391600 5.223553 4.684730 4.799350 4.780334 5.903576 1.809199 0.000000 C8H12O2 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 0 128.08440000000002 AuxInfo=1/0/N:7,8,5,6,9,3,4,10,2,1/CRV:8.3,9.1/rA:22OO1CCCCCCCC3HHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s1s3;s1s2s4;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;; 1.9459191 1.3264792 0.9622783 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= 3570 NPrTT= 18012 LenC2= 3493 LenP2D= 12830. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 2.02D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 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= 123 123 123 123 123 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -461.679259554444 -461.750455133741 -0.071195579297 -461.792697010261 -0.042241876521 -461.424999837574 0.367697172687 -461.884957706085 -0.459957868511 -461.912440351939 -0.027482645853 -461.913967090705 -0.001526738766 -461.914037149967 -0.000070059262 -461.914046005342 -0.000008855375 -461.914223226182 -0.000177220840 -461.914223440052 -0.000000213870 -461.914223433237 0.000000006815 -461.914223458292 -0.000000025055 -461.914223464073 -0.000000005781 -461.914223464223 -0.000000000150 -461.914223464245 -0.000000000022 -461.914223464256 -0.000000000011 -461.914223464 17 4.596315936033e+02 -2.203421106290e+03 7.188411641842e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=31110642. IVT= 66418 IEndB= 66418 NGot= 939524096 MDV= 909422554 LenX= 909422554 LenY= 909406737 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= 7750 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 939523748 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=31111953. 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= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 4.74D-15 1.45D-09 XBig12= 1.11D+02 5.64D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 4.74D-15 1.45D-09 XBig12= 5.13D+01 1.47D+00. 66 vectors produced by pass 2 Test12= 4.74D-15 1.45D-09 XBig12= 1.80D-01 6.48D-02. 66 vectors produced by pass 3 Test12= 4.74D-15 1.45D-09 XBig12= 7.36D-05 1.13D-03. 32 vectors produced by pass 4 Test12= 4.74D-15 1.45D-09 XBig12= 6.56D-09 8.44D-06. 3 vectors produced by pass 5 Test12= 4.74D-15 1.45D-09 XBig12= 3.70D-13 5.09D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 299 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 83.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 85.512 -2.428 92.935 -0.282 -1.635 72.092 127.248 -2.467 167.227 -7.436 -10.659 125.484 (Enter /mnt/data/applications/G09/g09/l716.exe) PT693.600S Thu Feb 1 07:47:50 2018 -18.80104 -18.75842 -10.02255 -9.96235 -9.92863 -9.92700 -9.90412 -9.90300 -9.89913 -9.89583 -1.00034 -0.93663 -0.77357 -0.70292 -0.69407 -0.64161 -0.57546 -0.55430 -0.51849 -0.48497 -0.45567 -0.43057 -0.42258 -0.41874 -0.40429 -0.37354 -0.36686 -0.34412 -0.34096 -0.33656 -0.33215 -0.32514 -0.29298 -0.28713 -0.27782 -0.27172 -0.24874 -0.22157 -0.04450 0.03894 0.07307 0.08360 0.09699 0.10174 0.10821 0.12007 0.12140 0.12678 0.14458 0.15148 0.15974 0.16898 0.18339 0.18906 0.19044 0.20287 0.20894 0.21603 0.22437 0.22722 0.24267 0.26848 0.27975 0.28727 0.29470 0.30251 0.31525 0.33472 0.34097 0.35421 0.37494 0.38680 0.39527 0.40529 0.41818 0.43320 0.44908 0.46831 0.47719 0.48705 0.49390 0.52494 0.53802 0.56805 0.62952 0.68120 0.71779 0.73825 0.77578 0.82425 0.83227 0.86654 0.88102 0.91065 0.92414 0.97963 0.99738 1.01060 1.02643 1.04665 1.06363 1.10118 1.10754 1.12257 1.15049 1.17049 1.19120 1.23064 1.24177 1.36691 1.41273 1.43774 1.66039 1.74006 22.39135 22.47757 22.53872 22.60041 22.61133 22.66078 22.66448 22.66813 41.49969 41.55709 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 O O C C C C C C C C H H H H H H H H H H H H -0.199618 -0.207508 -0.158474 -0.234267 -0.433569 -0.435388 -0.380009 -0.404853 -0.356294 0.172444 0.243821 0.254208 0.210053 0.216633 0.234299 0.200119 0.188641 0.206410 0.217958 0.208308 0.222716 0.234369 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O O C C C C C C C C -0.199618 -0.207508 0.085347 0.019941 -0.006883 -0.000970 0.015042 0.021414 0.100791 0.172444 0.00000 -1.13995890e+00 -1.32587699e+00 1.04878018e+00 8.55124217e+01 -2.42770765e+00 9.29346468e+01 -2.82277261e-01 -1.63491614e+00 7.20920304e+01 -16.5860 -0.0008 0.0002 0.0006 11.0227 18.8078 97.4655 134.9400 187.0457 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 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