Gaussian 09 GINC-KIMIK2020 CBGUSER 000243792 EM64L-G09RevD.01 20-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 204.13729999999993 0 1 AuxInfo=1/0/N:16,6,12,15,13,14,10,11,5,4,9,7,8,2,3,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.1,15.1/rA:32OO1O1CCCC3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s2s5;s1s3s4;s7;s9;s9;s1;s10;s11;s13s14;s12;s4;s5;s5;s6;s6;s6;s10;s11;s12;s12;s13;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27266.inp" -scrdir="/scratch/" chk=000243792.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 000243792 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 2 3 4 4 4 4 5 5 5 6 6 6 7 9 9 10 10 11 11 12 12 12 13 13 14 14 15 16 16 16 8 12 7 8 5 6 8 17 7 18 19 20 21 22 9 10 11 13 23 14 24 16 25 26 15 27 15 28 29 30 31 32 1.3696 1.4649 1.2117 1.2108 1.534 1.5274 1.5253 1.1268 1.5201 1.1105 1.1118 1.0973 1.0972 1.0993 1.4939 1.4015 1.4028 1.3974 1.0975 1.397 1.0913 1.5137 1.1053 1.1042 1.3989 1.089 1.3992 1.0886 1.0894 1.0961 1.1003 1.0986 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A47 A48 A49 A50 A51 A52 A53 A54 A55 8 5 5 5 6 6 8 4 4 4 7 7 18 4 4 4 20 20 21 2 2 5 1 1 3 7 7 10 9 9 13 9 9 14 1 1 1 16 16 25 10 10 15 11 11 15 13 13 14 12 12 12 30 30 31 1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 12 6 8 17 8 17 17 7 18 19 18 19 19 20 21 22 21 22 22 5 9 9 3 4 4 10 11 11 13 23 23 14 24 24 16 25 26 25 26 26 15 27 27 15 28 28 14 29 29 30 31 32 31 32 32 118.3671 111.9645 109.2681 109.1349 108.61 109.3378 108.4597 111.7081 110.3022 109.7534 111.9502 107.7307 105.1411 111.1073 112.2157 111.1128 107.4785 107.065 107.6223 121.155 122.1951 116.6272 122.2952 108.8095 128.8934 120.9027 118.9056 120.171 119.7275 120.273 119.9931 119.8581 119.7341 120.4063 109.6005 100.7283 108.5694 113.3248 112.7982 111.055 120.1245 119.7825 120.0929 119.9701 119.9536 120.0749 120.1367 119.9468 119.9159 111.5674 111.3052 111.507 107.5291 107.7458 106.9567 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 8 8 8 6 6 6 8 8 8 17 17 17 5 5 5 8 8 8 17 17 17 5 5 6 6 17 17 4 4 18 18 19 19 2 2 5 5 7 7 11 11 7 7 10 10 9 9 23 23 9 9 24 24 1 1 1 25 25 25 26 26 26 10 10 27 27 11 11 28 28 1 1 1 1 1 4 4 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 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 8 8 12 12 12 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 16 15 15 15 15 15 15 15 15 3 4 16 25 26 7 18 19 7 18 19 7 18 19 20 21 22 20 21 22 20 21 22 1 3 1 3 1 3 2 9 2 9 2 9 10 11 10 11 13 23 13 23 14 24 14 24 15 27 15 27 15 28 15 28 30 31 32 30 31 32 30 31 32 14 29 14 29 13 29 13 29 2.2727 -178.191 78.1831 -162.1313 -45.427 163.3099 -71.5017 43.8874 -76.3253 48.8631 164.2521 42.1207 167.3091 -77.3019 -62.8436 57.5153 178.0623 176.4091 -63.2319 57.315 58.2283 178.5873 -60.8658 157.0016 -23.502 -80.6004 98.896 38.1351 -142.3685 -49.0036 132.6936 -173.2734 8.4239 71.607 -106.6958 134.914 -43.4334 -46.8024 134.8502 -179.1165 -0.0412 -0.79 178.2853 179.6635 0.1034 1.3037 -178.2564 -0.1554 179.7536 -179.2334 0.6757 -0.8699 179.5691 178.6872 -0.8739 170.2318 -69.6508 49.6994 58.5946 178.7119 -61.9378 -68.6795 51.4378 170.7881 0.588 -179.685 -179.3208 0.4063 -0.0726 -179.7997 179.488 -0.2391 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 169 192 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 32 32 32 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= 8256 NPrTT= 42000 LenC2= 7546 LenP2D= 24815. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 9.48D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 169 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00037 0.00216 0.00356 0.00404 0.00590 0.00769 0.00853 0.01747 0.02073 0.02087 0.02099 0.02107 0.02112 0.02117 0.02122 0.02155 0.02211 0.03504 0.03817 0.04206 0.04671 0.04901 0.05146 0.05476 0.05564 0.05665 0.05698 0.05717 0.05837 0.06061 0.09334 0.11652 0.13081 0.13759 0.15527 0.15741 0.15875 0.15998 0.16001 0.16003 0.16007 0.16012 0.16027 0.16105 0.16235 0.17430 0.18399 0.21635 0.21981 0.22012 0.22077 0.23178 0.23649 0.24504 0.24821 0.25504 0.26988 0.28024 0.29657 0.30034 0.30913 0.30943 0.31278 0.32274 0.32427 0.32649 0.33135 0.33272 0.33697 0.33783 0.33809 0.33954 0.33989 0.34150 0.34289 0.34755 0.34888 0.34941 0.35000 0.37516 0.38571 0.41672 0.42557 0.45392 0.45809 0.46039 0.47177 0.50906 0.81363 0.98802 RFO step: Lambda=-1.27419946D-09. 1 2 0.00071701 0.00000020 0.00000014 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 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 A47 A48 A49 A50 A51 A52 A53 A54 A55 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 2.63055 2.83085 2.39848 2.37380 2.92436 2.93541 2.89005 2.08959 2.90287 2.08054 2.09498 2.08739 2.08903 2.08436 2.83359 2.68644 2.68875 2.66791 2.06812 2.66120 2.06963 2.89320 2.08192 2.08663 2.67280 2.07017 2.67732 2.07032 2.07115 2.08995 2.08401 2.08518 2.04041 1.95256 1.92127 1.89870 1.91350 1.89669 1.87944 1.97097 1.92546 1.88185 1.96019 1.84548 1.87383 1.91630 1.93856 1.93362 1.88761 1.89194 1.89455 2.07590 2.10572 2.10022 2.15089 1.93202 2.19997 2.13762 2.06196 2.08327 2.09490 2.09377 2.09281 2.10190 2.06436 2.11693 1.92791 1.80724 1.89453 1.95777 1.94472 1.92615 2.09904 2.09010 2.09402 2.09342 2.09526 2.09450 2.09354 2.09474 2.09488 1.91463 1.93434 1.93534 1.88840 1.88983 1.90012 0.02624 -3.14055 1.51137 -2.67254 -0.62562 2.83439 -1.23924 0.80204 -1.31668 0.89287 2.93415 0.73887 2.94842 -1.29349 -1.06512 1.02180 3.12887 3.08151 -1.11475 0.99232 1.03158 3.11850 -1.05761 2.86735 -0.30031 -1.26077 1.85475 0.79993 -2.36774 -0.88931 2.30770 -3.08025 0.11676 1.16452 -1.92166 2.73901 -0.37500 -0.45895 2.71022 -3.12404 -0.04525 -0.01035 3.06843 3.13874 -0.00315 0.02385 -3.11804 -0.01052 3.12348 -3.08934 0.04466 -0.01638 3.12688 3.12552 -0.01440 3.05778 -1.14123 0.97120 1.05130 3.13547 -1.03528 -1.11810 0.96607 3.07850 0.01814 -3.13115 -3.11585 0.01805 -0.00467 -3.13857 3.13525 0.00136 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-0.00003 0.00000 0.00002 0.00000 0.00002 0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00000 0.00002 0.00001 0.00003 0.00003 0.00002 0.00004 0.00005 0.00004 0.00006 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 2.63053 2.83088 2.39847 2.37380 2.92441 2.93538 2.89008 2.08959 2.90287 2.08054 2.09498 2.08740 2.08904 2.08436 2.83361 2.68642 2.68876 2.66792 2.06812 2.66119 2.06963 2.89319 2.08192 2.08663 2.67280 2.07017 2.67732 2.07032 2.07115 2.08996 2.08401 2.08519 2.04038 1.95254 1.92129 1.89869 1.91345 1.89673 1.87946 1.97095 1.92545 1.88180 1.96020 1.84549 1.87388 1.91632 1.93856 1.93364 1.88760 1.89193 1.89454 2.07591 2.10572 2.10021 2.15089 1.93203 2.19996 2.13765 2.06193 2.08328 2.09489 2.09379 2.09279 2.10190 2.06435 2.11694 1.92797 1.80720 1.89452 1.95777 1.94473 1.92613 2.09905 2.09009 2.09403 2.09342 2.09526 2.09450 2.09354 2.09474 2.09488 1.91462 1.93435 1.93534 1.88839 1.88983 1.90013 0.02627 -3.14058 1.51102 -2.67288 -0.62601 2.83445 -1.23920 0.80211 -1.31669 0.89285 2.93416 0.73889 2.94843 -1.29345 -1.06502 1.02190 3.12897 3.08164 -1.11462 0.99245 1.03169 3.11861 -1.05751 2.86686 -0.30086 -1.26131 1.85416 0.79942 -2.36829 -0.88966 2.30731 -3.08058 0.11640 1.16411 -1.92210 2.73916 -0.37485 -0.45877 2.71040 -3.12407 -0.04525 -0.01038 3.06843 3.13877 -0.00315 0.02387 -3.11804 -0.01051 3.12350 -3.08936 0.04465 -0.01638 3.12687 3.12554 -0.01440 3.05780 -1.14122 0.97123 1.05133 3.13550 -1.03524 -1.11805 0.96611 3.07856 0.01815 -3.13115 -3.11584 0.01805 -0.00468 -3.13858 3.13526 0.00136 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000002 0.003703 0.000717 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.570715e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 2 3 4 4 4 4 5 5 5 6 6 6 7 9 9 10 10 11 11 12 12 12 13 13 14 14 15 16 16 16 8 12 7 8 5 6 8 17 7 18 19 20 21 22 9 10 11 13 23 14 24 16 25 26 15 27 15 28 29 30 31 32 1.392 1.498 1.2692 1.2562 1.5475 1.5534 1.5294 1.1058 1.5361 1.101 1.1086 1.1046 1.1055 1.103 1.4995 1.4216 1.4228 1.4118 1.0944 1.4082 1.0952 1.531 1.1017 1.1042 1.4144 1.0955 1.4168 1.0956 1.096 1.106 1.1028 1.1034 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 8 5 5 5 6 6 8 4 4 4 7 7 18 4 4 4 20 20 21 2 2 5 1 1 3 7 7 10 9 9 13 9 9 14 1 1 1 16 16 25 10 10 15 11 11 15 13 13 14 12 12 12 30 30 31 1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 12 6 8 17 8 17 17 7 18 19 18 19 19 20 21 22 21 22 22 5 9 9 3 4 4 10 11 11 13 23 23 14 24 24 16 25 26 25 26 26 15 27 27 15 28 28 14 29 29 30 31 32 31 32 32 116.9068 111.8733 110.0808 108.7876 109.6355 108.6726 107.6837 112.9283 110.3206 107.822 112.3108 105.7382 107.3624 109.7956 111.0714 110.7883 108.152 108.4005 108.55 118.9401 120.6491 120.3335 123.2369 110.6967 126.0488 122.4768 118.1418 119.3628 120.0287 119.9644 119.9091 120.4298 118.279 121.2912 110.4612 103.547 108.5485 112.1718 111.4243 110.3601 120.2663 119.7539 119.9784 119.9441 120.0496 120.0062 119.9511 120.0197 120.0277 109.7 110.8295 110.8866 108.1973 108.2795 108.8691 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 12 12 8 8 8 6 6 6 8 8 8 17 17 17 5 5 5 8 8 8 17 17 17 5 5 6 6 17 17 4 4 18 18 19 19 2 2 5 5 7 7 11 11 7 7 10 10 9 9 23 23 9 9 24 24 1 1 1 25 25 25 26 26 26 10 10 27 27 11 11 28 1 1 1 1 1 4 4 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 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 8 8 12 12 12 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 16 15 15 15 15 15 15 15 3 4 16 25 26 7 18 19 7 18 19 7 18 19 20 21 22 20 21 22 20 21 22 1 3 1 3 1 3 2 9 2 9 2 9 10 11 10 11 13 23 13 23 14 24 14 24 15 27 15 27 15 28 15 28 30 31 32 30 31 32 30 31 32 14 29 14 29 13 29 13 1.5035 -179.9405 86.5949 -153.125 -35.8456 162.3989 -71.003 45.9534 -75.4402 51.1579 168.1144 42.3339 168.932 -74.1115 -61.0271 58.5447 179.2712 176.5575 -63.8707 56.8557 59.1052 178.677 -60.5966 164.2873 -17.2065 -72.2367 106.2695 45.8325 -135.6613 -50.9537 132.2215 -176.4854 6.6898 66.7219 -110.103 156.934 -21.4858 -26.296 155.2842 -178.9944 -2.5929 -0.5932 175.8083 179.8368 -0.1803 1.3664 -178.6507 -0.6028 178.9625 -177.0063 2.559 -0.9383 179.1573 179.0794 -0.8251 175.1979 -65.3876 55.6458 60.235 179.6494 -59.3171 -64.0626 55.3518 176.3853 1.0395 -179.4016 -178.5248 1.0341 -0.2678 -179.8267 179.6366 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 204.13729999999993 AuxInfo=1/0/N:16,6,12,15,13,14,10,11,5,4,9,7,8,2,3,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.1,15.1/rA:32OO1O1CCCC3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s2s5;s1s3s4;s7;s9;s9;s1;s10;s11;s13s14;s12;s4;s5;s5;s6;s6;s6;s10;s11;s12;s12;s13;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.287264 0.000000 2.261367 4.163977 0.000000 2.355710 2.921547 2.472230 0.000000 3.653768 2.384300 2.876816 1.534003 0.000000 3.030953 4.273792 3.330878 1.527370 2.537465 0.000000 4.124972 1.211715 3.412159 2.527632 1.520115 3.866451 0.000000 1.369558 3.637319 1.210825 1.525317 2.494795 2.479193 3.140744 0.000000 5.045191 2.372506 3.763124 3.741251 2.564740 5.037796 1.493865 3.953054 0.000000 4.974384 3.523347 3.203515 4.062798 3.071825 5.269125 2.519175 3.814218 1.401474 0.000000 6.335472 2.944337 5.155421 4.973627 3.721452 6.244096 2.495046 5.312697 1.402775 2.430641 0.000000 1.464888 5.393237 2.725817 3.742543 4.885908 4.364937 5.202510 2.434749 5.857763 5.524079 7.138397 0.000000 6.224844 4.713598 4.333452 5.451134 4.415729 6.609457 3.796715 5.105287 2.420562 1.397401 2.799472 6.590145 0.000000 7.358343 4.301688 5.922237 6.158409 4.887450 7.406810 3.781756 6.302916 2.422982 2.802792 1.397045 7.992699 2.424944 0.000000 7.310565 5.026953 5.582757 6.356519 5.167366 7.562893 4.288101 6.216053 2.794466 2.423214 2.421276 7.753471 1.398934 1.399225 0.000000 2.434120 5.208630 3.171971 4.392049 5.250216 5.381219 5.131049 3.108706 5.555383 5.213287 6.689463 1.513715 6.122324 7.422622 7.173612 0.000000 2.458213 2.528439 3.256987 1.126807 2.180838 2.177697 2.641364 2.164422 4.041962 4.615747 5.116321 3.881677 6.007365 6.400228 6.775636 4.377813 0.000000 3.990456 3.289709 2.589788 2.183721 1.110538 2.891067 2.192282 2.655972 2.628253 2.663692 3.859097 5.039710 3.897451 4.790058 4.804529 5.443562 3.101541 0.000000 4.506369 2.771606 3.914729 2.177607 1.111763 2.668420 2.139188 3.448357 3.179495 3.883542 4.059194 5.832453 5.130597 5.261427 5.709057 6.282111 2.633009 1.764734 0.000000 3.964621 4.387811 4.317615 2.178073 2.823813 1.097294 4.109629 3.449057 5.372381 5.818774 6.427040 5.358448 7.155417 7.654764 7.970480 6.313517 2.510423 3.333921 2.510664 0.000000 3.544633 4.919908 3.264584 2.191759 2.798847 1.097157 4.270576 2.774640 5.204791 5.211746 6.451146 4.691353 6.455348 7.486973 7.487997 5.764119 3.111607 2.720496 2.933718 1.769459 0.000000 2.756007 4.944197 3.668734 2.179692 3.496809 1.099342 4.685976 2.710894 5.890983 6.061451 7.128963 3.985616 7.405682 8.299373 8.418997 5.184929 2.528701 3.864720 3.716137 1.766522 1.772740 0.000000 4.179726 3.781041 2.194841 3.524502 2.846416 4.636189 2.742360 2.993170 2.172388 1.097457 3.426528 4.653086 2.165735 3.900147 3.417597 4.517707 4.229607 2.286441 3.808356 5.341921 4.495793 5.336831 0.000000 6.690309 2.749225 5.811504 5.193657 3.984635 6.431320 2.690318 5.762484 2.162660 3.416859 1.091260 7.610858 3.890547 2.164673 3.413181 7.182446 5.143749 4.362681 4.111594 6.455980 6.769995 7.308886 4.324124 0.000000 1.992587 6.063839 3.731468 4.326238 5.640108 4.725154 6.012073 3.242139 6.807183 6.573855 8.065297 1.105303 7.673821 8.985421 8.812119 2.199532 4.300442 5.894156 6.492163 5.648265 5.146446 4.107582 5.719542 8.452873 0.000000 2.096484 5.971452 2.517766 4.054627 5.081979 4.495962 5.569010 2.620014 6.069177 5.511474 7.408459 1.104160 6.482684 8.156271 7.751855 2.192209 4.465379 4.998665 6.040138 5.566838 4.560975 4.163976 4.521079 7.997291 1.821477 0.000000 6.512975 5.631296 4.469499 5.991565 5.094744 7.055661 4.673211 5.427099 3.407258 2.156508 3.888469 6.685275 1.089034 3.411973 2.161198 6.230857 6.646604 4.424494 5.867760 7.702688 6.780715 7.789097 2.486979 4.979480 7.789372 6.420689 0.000000 8.354594 5.011289 6.996117 7.105980 5.809682 8.345301 4.651506 7.331153 3.410085 3.891394 2.157661 9.003790 3.411416 1.088607 2.160914 8.375795 7.269495 5.775226 6.069384 8.512882 8.457995 9.253028 4.988726 2.492946 9.976769 9.208197 4.311081 0.000000 8.282241 6.096350 6.482842 7.411310 6.226516 8.591844 5.377514 7.200189 3.883888 3.409559 3.407910 8.626745 2.159967 2.159898 1.089428 7.984048 7.853086 5.797189 6.750984 9.014311 8.460487 9.444788 4.315339 4.313052 9.701021 8.567230 2.488828 2.488092 0.000000 3.393354 6.247553 4.063152 5.462460 6.320445 6.376185 6.177505 4.128979 6.493043 6.042856 7.581633 2.170850 6.806515 8.206440 7.859372 1.096103 5.453970 6.451067 7.363379 7.334051 6.707281 6.099300 5.345678 8.111382 2.556091 2.610996 6.792673 9.139357 8.583371 0.000000 2.784766 4.832521 2.679434 4.270795 4.829044 5.406203 4.590557 2.952834 4.762793 4.272265 5.882119 2.170773 5.081611 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5.853129 7.771311 6.905984 8.033106 2.501519 5.015923 8.309433 6.723475 0.000000 8.396789 4.918043 6.920157 7.195403 6.007883 8.547696 4.680945 7.349679 3.449627 3.928963 2.174525 8.984046 3.443899 1.095566 2.181738 8.468290 7.252507 6.083563 6.360399 8.715640 8.737584 9.391583 5.022182 2.525751 10.033264 8.992421 4.348953 0.000000 8.543499 6.147170 6.580843 7.569477 6.378428 8.808695 5.430731 7.389759 3.932140 3.442878 3.438664 8.878765 2.180096 2.182334 1.096007 8.485191 7.954033 6.022469 6.919202 9.179005 8.707433 9.661890 4.344279 4.356367 9.977875 8.585098 2.510160 2.513125 0.000000 3.443720 6.609241 4.172919 5.579195 6.516109 6.435079 6.481333 4.213554 6.850831 6.735406 7.703905 2.169954 7.499086 8.389145 8.298790 1.105955 5.588435 6.653734 7.523700 7.408065 6.741913 6.102420 6.273548 8.024028 2.539846 2.554887 7.686766 9.186452 9.039107 0.000000 2.795396 4.981647 2.909963 4.351069 5.022540 5.503290 4.795614 3.060955 5.081141 5.045886 5.915805 2.181962 5.856073 6.629823 6.606198 1.102810 4.386948 5.190892 6.067278 6.413855 5.837215 5.453013 4.703630 6.261399 3.110796 2.515320 6.175350 7.445774 7.407916 1.789163 0.000000 2.718957 5.395655 4.044641 4.661687 5.697193 5.622612 5.553984 3.632089 6.201873 6.451689 6.972516 2.183152 7.408446 7.875127 8.075286 1.103432 4.359009 6.117501 6.593354 6.442800 6.195220 5.284883 6.122294 7.073755 2.550823 3.106912 7.835922 8.616713 8.938786 1.790595 1.794671 0.000000 0.8098156 0.2853150 0.2520948 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= 188 188 189 189 189 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 8256 NPrTT= 42000 LenC2= 7486 LenP2D= 24440. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 9.93D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 188 188 188 188 188 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -729.363299097803 -729.481716873697 -0.118417775894 -729.593130719173 -0.111413845477 -728.960968482891 0.632162236282 -729.651604603474 -0.690636120583 -729.706522906507 -0.054918303033 -729.710512359864 -0.003989453357 -729.710768897497 -0.000256537633 -729.710795585683 -0.000026688186 -729.710799188448 -0.000003602765 -729.710768004316 0.000031184132 -729.710768079375 -0.000000075060 -729.710768167053 -0.000000087677 -729.710768247032 -0.000000079979 -729.710768254415 -0.000000007383 -729.710768254984 -0.000000000569 -729.710768255011 -0.000000000028 -729.710768255012 -0.000000000001 -729.710768255 18 7.269745037761e+02 -3.866137860575e+03 1.327855641280e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378598. IVT= 131510 IEndB= 131510 NGot= 939524096 MDV= 767739931 LenX= 767739931 LenY= 767702626 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.08713234e-01 2.36565836e-01 -6.80176943e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.010512315 0.006533349 0.016143372 -0.023291640 -0.027148079 0.069667360 0.038526044 -0.011575751 -0.055170044 0.001589590 -0.004954716 0.010336318 0.001882362 0.011664982 -0.008776012 -0.009055399 0.008443998 0.000494302 0.024710438 0.023876648 -0.061655774 -0.027360468 0.013059569 0.051222234 -0.004505424 0.002653240 0.007099494 -0.008701192 0.005203495 -0.011824320 0.002507198 -0.002096669 0.009755158 -0.010914661 0.002512863 -0.001729578 -0.001164978 -0.002184770 -0.008951216 0.007387855 -0.001967677 0.006443742 0.008922774 -0.004738849 -0.005928305 0.006456579 -0.008792089 -0.000284626 0.003541756 0.003986126 -0.012280547 -0.001747287 -0.002578760 0.003883424 -0.001764550 -0.002869815 0.001892340 0.002451721 0.002184763 0.004280746 0.002932340 0.001200751 -0.004982031 -0.003348144 -0.000869172 -0.000262765 0.001213301 0.000332721 0.001105199 -0.000853534 0.000806670 0.002873880 0.000224642 -0.004763624 -0.005895489 -0.001379382 -0.002428252 -0.001584419 -0.000299984 -0.001058773 -0.004324630 0.004163959 -0.000976432 0.002276645 0.003609629 -0.001768278 -0.002149329 -0.003988653 -0.003197841 -0.003607966 0.001522153 0.001087471 -0.001939347 -0.002754731 0.000422901 0.003872185 0.069667360 0.015049791 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -729.725993303826 -729.726009087246 -0.000015783420 -729.726008990936 0.000000096310 -729.726009148931 -0.000000157995 -729.726009181460 -0.000000032529 -729.726009185659 -0.000000004200 -729.726009185787 -0.000000000128 -729.726009185808 -0.000000000020 -729.726009185799 0.000000000009 -729.726009186 9 7.261061137860e+02 -3.823528223327e+03 1.307192198636e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378598. IVT= 131510 IEndB= 131510 NGot= 939524096 MDV= 767739931 LenX= 767739931 LenY= 767702626 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.805705 -18.762872 -18.750991 -10.028247 -9.987301 -9.957401 -9.925703 -9.919373 -9.917288 -9.913291 -9.913130 -9.912853 -9.911822 -9.907093 -9.897048 -9.893579 -1.007540 -0.945586 -0.930240 -0.783039 -0.745719 -0.701873 -0.692945 -0.681116 -0.646510 -0.606002 -0.575734 -0.555555 -0.547540 -0.501513 -0.488002 -0.462083 -0.454750 -0.428066 -0.423740 -0.410493 -0.403981 -0.401922 -0.388056 -0.387202 -0.377973 -0.374671 -0.358638 -0.351335 -0.345056 -0.340158 -0.335487 -0.324132 -0.320708 -0.313375 -0.306596 -0.302521 -0.297684 -0.291383 -0.257190 -0.234056 -0.232342 -0.229399 -0.200447 -0.092404 -0.048943 -0.042695 -0.009910 0.050650 0.081533 0.094385 0.099432 0.100078 0.104872 0.112684 0.122372 0.127617 0.134834 0.137570 0.145202 0.155897 0.156412 0.161958 0.163552 0.165525 0.171564 0.182167 0.189252 0.195790 0.200068 0.201623 0.209543 0.216162 0.231669 0.239384 0.244440 0.250719 0.257718 0.266981 0.274489 0.278078 0.280905 0.294790 0.296575 0.308513 0.313424 0.320068 0.331648 0.336947 0.346501 0.352777 0.356622 0.364826 0.369183 0.382247 0.390187 0.393418 0.404621 0.408767 0.412617 0.421656 0.430496 0.439894 0.453470 0.457684 0.463649 0.483184 0.494759 0.507933 0.521240 0.532505 0.544463 0.551937 0.583739 0.590836 0.615951 0.623937 0.646975 0.658427 0.701449 0.717475 0.739487 0.762225 0.784866 0.792330 0.818838 0.834764 0.853210 0.860779 0.871531 0.903305 0.907223 0.913097 0.927664 0.955218 0.971569 0.984315 0.996664 1.002151 1.025099 1.060034 1.074803 1.077882 1.085996 1.093083 1.106206 1.124219 1.130113 1.162875 1.174845 1.198577 1.237940 1.245144 1.309931 1.346818 1.359129 1.416875 1.485970 1.673445 1.709952 1.757646 22.302985 22.409705 22.486187 22.502322 22.549743 22.575498 22.603225 22.612583 22.637214 22.664855 22.673461 22.682464 22.771742 41.515197 41.541729 41.566120 29.115627 29.116917 29.117043 15.956797 15.956004 15.959656 15.957282 15.953547 15.956142 15.954182 15.955865 15.955461 15.954664 15.955197 15.956809 15.956853 2.484191 2.609926 2.813990 1.512013 1.463475 1.569498 1.591974 1.616102 1.505164 1.567990 1.566893 1.482992 1.476967 1.484914 1.532435 1.223605 1.223046 1.418253 1.441657 1.467395 1.452942 1.611851 1.326829 1.327925 1.288977 1.486541 1.396172 1.530599 1.227934 1.162108 1.374675 1.386156 1.332788 1.479535 1.314727 1.454870 1.602740 1.940868 2.328031 1.338404 1.277674 2.259940 2.320250 1.765626 2.220080 1.444547 1.702904 2.141843 1.318359 1.474778 1.223355 1.223271 1.165231 1.191544 1.258101 1.137041 1.394644 1.347680 1.262227 1.010759 1.338996 1.208189 1.233470 1.273490 1.200887 1.137612 1.378638 1.311643 1.613850 1.417812 1.431124 1.156992 1.577100 1.682069 1.325707 1.273487 1.408532 1.467492 1.425114 1.627252 1.494389 1.512131 1.413175 1.598664 1.539058 1.447123 1.836370 1.444057 1.922525 1.861973 1.822974 1.766635 1.599774 1.796338 1.869720 1.750417 2.045462 2.100671 2.253350 2.113735 2.055427 1.834215 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5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.13241 0.85926 0.95130 0.90152 1.07293 1.14838 1.19183 0.24250 0.36253 0.40351 1.13254 0.85915 0.97592 0.86655 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AuxInfo=1/0/N:16,6,12,15,13,14,10,11,5,4,9,7,8,2,3,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.1,15.1/rA:32OO1O1CCCC3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s2s5;s1s3s4;s7;s9;s9;s1;s10;s11;s13s14;s12;s4;s5;s5;s6;s6;s6;s10;s11;s12;s12;s13;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000243792 EM64L-G09RevD.01 20-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C13H16O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 204.13729999999993 0 1 AuxInfo=1/0/N:16,6,12,15,13,14,10,11,5,4,9,7,8,2,3,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.1,15.1/rA:32OO1O1CCCC3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s2s5;s1s3s4;s7;s9;s9;s1;s10;s11;s13s14;s12;s4;s5;s5;s6;s6;s6;s10;s11;s12;s12;s13;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28062.inp" -scrdir="/scratch/" chk=000243792-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 000243792 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000154 0.000049 0.063168 0.023180 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.442411e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1060.5038931931 192 448 192 59 59 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 32 32 32 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 204.13729999999993 AuxInfo=1/0/N:16,6,12,15,13,14,10,11,5,4,9,7,8,2,3,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.1,15.1/rA:32OO1O1CCCC3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s2s5;s1s3s4;s7;s9;s9;s1;s10;s11;s13s14;s12;s4;s5;s5;s6;s6;s6;s10;s11;s12;s12;s13;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.499419 0.000000 2.330776 4.163140 0.000000 2.404466 2.974986 2.485537 0.000000 3.737386 2.420232 2.857137 1.547506 0.000000 3.023588 4.326393 3.433897 1.553353 2.568811 0.000000 4.290653 1.269222 3.359624 2.570345 1.536133 3.923167 0.000000 1.392028 3.713368 1.256160 1.529351 2.521679 2.519603 3.190224 0.000000 5.235990 2.408260 3.743368 3.817565 2.633379 5.142763 1.499470 4.046207 0.000000 5.370171 3.675233 3.381767 4.212352 3.094874 5.393126 2.560973 4.090290 1.421604 0.000000 6.396772 2.855802 5.060773 5.038167 3.877498 6.394867 2.507066 5.320087 1.422825 2.455401 0.000000 1.498023 5.632592 2.773326 3.803683 4.968853 4.386631 5.370039 2.463570 6.044533 5.955588 7.160958 0.000000 6.605708 4.839895 4.517506 5.616307 4.490697 6.777110 3.845788 5.376601 2.454159 1.411799 2.825866 7.005428 0.000000 7.467488 4.253487 5.883023 6.258467 5.058677 7.595070 3.810257 6.364163 2.457081 2.833400 1.408246 8.060452 2.451255 0.000000 7.560806 5.075266 5.659293 6.502336 5.307995 7.761173 4.334793 6.390275 2.836142 2.450826 2.445854 7.994609 1.414387 1.416776 0.000000 2.488285 5.554524 3.365401 4.530963 5.488505 5.466512 5.459891 3.237198 5.954225 5.964968 6.845518 1.531014 6.862794 7.649036 7.659897 0.000000 2.539747 2.570950 3.233440 1.105765 2.172486 2.176112 2.677342 2.142199 4.088058 4.773346 5.099228 3.987142 6.159825 6.415975 6.868596 4.493911 0.000000 4.057152 3.335505 2.604540 2.188669 1.100978 2.909961 2.203622 2.701053 2.728644 2.660432 4.094939 5.100511 3.988859 5.055391 5.013662 5.714910 3.083661 0.000000 4.550037 2.728183 3.912943 2.161934 1.108617 2.674919 2.124283 3.458517 3.239181 3.841345 4.282449 5.888028 5.163315 5.493614 5.861653 6.473198 2.575967 1.780351 0.000000 3.978069 4.386586 4.393345 2.189804 2.822494 1.104601 4.126833 3.479075 5.432174 5.855710 6.569764 5.402828 7.241028 7.824811 8.117752 6.401590 2.502917 3.316733 2.477125 0.000000 3.505333 4.974475 3.377447 2.206747 2.822730 1.105468 4.316035 2.811582 5.311959 5.291820 6.651195 4.663380 6.602378 7.730110 7.710663 5.854817 3.103925 2.732641 2.963982 1.789706 0.000000 2.715698 4.995040 3.796471 2.201292 3.527675 1.102994 4.744656 2.749422 5.994851 6.239019 7.231472 3.995589 7.616522 8.446418 8.616450 5.195571 2.526802 3.891685 3.714797 1.790505 1.792894 0.000000 4.739611 4.000086 2.571537 3.707640 2.788342 4.733930 2.791848 3.418693 2.184675 1.094403 3.447995 5.287225 2.175253 3.926685 3.440595 5.521532 4.462882 2.085752 3.645623 5.324598 4.490089 5.540695 0.000000 6.614298 2.525757 5.624220 5.196018 4.141135 6.549551 2.672972 5.659979 2.168041 3.437677 1.095199 7.481444 3.920712 2.187403 3.447597 7.115813 5.036344 4.606353 4.386207 6.598927 6.960923 7.345807 4.339591 0.000000 2.056942 6.435523 3.755973 4.429674 5.755296 4.725952 6.265046 3.279197 7.054869 7.010420 8.172449 1.101707 8.089470 9.119790 9.085658 2.197920 4.522339 5.935078 6.578152 5.702473 5.039721 4.090705 6.312115 8.430922 0.000000 2.125015 6.035372 2.444845 4.052915 5.034285 4.546951 5.545778 2.583918 6.035933 5.690588 7.234270 1.104196 6.648268 8.013932 7.758186 2.190494 4.501167 4.923454 5.997971 5.631460 4.560318 4.279649 4.898835 7.703487 1.810938 0.000000 6.991960 5.798878 4.756978 6.182605 5.146612 7.225801 4.731754 5.777909 3.445627 2.174477 3.921189 7.236518 1.095486 3.443909 2.179222 7.161547 6.844507 4.463515 5.853129 7.771311 6.905984 8.033106 2.501520 5.015923 8.309433 6.723475 0.000000 8.396789 4.918044 6.920156 7.195403 6.007883 8.547696 4.680945 7.349679 3.449627 3.928962 2.174525 8.984046 3.443898 1.095566 2.181738 8.468290 7.252507 6.083562 6.360399 8.715640 8.737584 9.391583 5.022181 2.525751 10.033264 8.992421 4.348953 0.000000 8.543500 6.147171 6.580843 7.569477 6.378429 8.808695 5.430731 7.389760 3.932140 3.442878 3.438664 8.878765 2.180097 2.182334 1.096007 8.485191 7.954033 6.022469 6.919203 9.179006 8.707433 9.661890 4.344279 4.356367 9.977876 8.585099 2.510161 2.513124 0.000000 3.443719 6.609241 4.172919 5.579195 6.516109 6.435078 6.481332 4.213555 6.850831 6.735406 7.703906 2.169954 7.499086 8.389146 8.298790 1.105955 5.588435 6.653734 7.523700 7.408065 6.741913 6.102420 6.273549 8.024028 2.539845 2.554887 7.686766 9.186452 9.039108 0.000000 2.795396 4.981647 2.909963 4.351069 5.022540 5.503291 4.795613 3.060955 5.081141 5.045887 5.915805 2.181963 5.856073 6.629824 6.606198 1.102811 4.386949 5.190893 6.067278 6.413856 5.837215 5.453014 4.703630 6.261399 3.110796 2.515321 6.175350 7.445774 7.407917 1.789163 0.000000 2.718957 5.395654 4.044642 4.661688 5.697193 5.622612 5.553984 3.632090 6.201873 6.451690 6.972516 2.183153 7.408446 7.875127 8.075286 1.103432 4.359009 6.117501 6.593354 6.442800 6.195221 5.284884 6.122294 7.073755 2.550823 3.106912 7.835922 8.616713 8.938786 1.790595 1.794671 0.000000 C13H16O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 204.13729999999993 AuxInfo=1/0/N:16,6,12,15,13,14,10,11,5,4,9,7,8,2,3,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.1,15.1/rA:32OO1O1CCCC3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s2s5;s1s3s4;s7;s9;s9;s1;s10;s11;s13s14;s12;s4;s5;s5;s6;s6;s6;s10;s11;s12;s12;s13;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8098156 0.2853150 0.2520948 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= 8256 NPrTT= 42000 LenC2= 7486 LenP2D= 24440. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 9.93D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 188 188 188 188 188 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -729.381684435281 -729.489265799392 -0.107581364112 -729.565788984454 -0.076523185062 -729.086450891283 0.479338093172 -729.688968212605 -0.602517321322 -729.723891116083 -0.034922903478 -729.725793470488 -0.001902354405 -729.725874142974 -0.000080672486 -729.725890974267 -0.000016831293 -729.725894441931 -0.000003467664 -729.726006860113 -0.000112418182 -729.726007191899 -0.000000331786 -729.726007124849 0.000000067050 -729.726007256976 -0.000000132127 -729.726007269861 -0.000000012885 -729.726007270434 -0.000000000573 -729.726007270506 -0.000000000072 -729.726007270510 -0.000000000005 -729.726007270537 -0.000000000027 -729.726007271 19 7.261061462621e+02 -3.823528360855e+03 1.307192314129e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=175378918. IVT= 131830 IEndB= 131830 NGot= 939524096 MDV= 767739611 LenX= 767739611 LenY= 767702306 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= 18528 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 939523580 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=175256541. 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 7.93D-15 1.01D-09 XBig12= 2.83D+02 9.72D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 7.93D-15 1.01D-09 XBig12= 8.64D+01 2.02D+00. 96 vectors produced by pass 2 Test12= 7.93D-15 1.01D-09 XBig12= 2.55D-01 5.24D-02. 96 vectors produced by pass 3 Test12= 7.93D-15 1.01D-09 XBig12= 4.64D-05 5.25D-04. 61 vectors produced by pass 4 Test12= 7.93D-15 1.01D-09 XBig12= 8.27D-09 9.37D-06. 4 vectors produced by pass 5 Test12= 7.93D-15 1.01D-09 XBig12= 7.18D-13 5.87D-08. 2 vectors produced by pass 6 Test12= 7.93D-15 1.01D-09 XBig12= 3.53D-16 1.53D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 451 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 147.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 180.641 -23.994 131.390 1.428 -14.630 128.974 295.624 -62.001 218.405 18.422 -63.920 275.302 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1824.600S 2018-01-20T09:06:37.000+01:00 -18.80570 -18.76287 -18.75099 -10.02823 -9.98730 -9.95740 -9.92570 -9.91937 -9.91729 -9.91330 -9.91313 -9.91286 -9.91182 -9.90709 -9.89705 -9.89358 -1.00753 -0.94559 -0.93024 -0.78305 -0.74572 -0.70187 -0.69294 -0.68111 -0.64651 -0.60600 -0.57573 -0.55555 -0.54754 -0.50152 -0.48800 -0.46208 -0.45475 -0.42806 -0.42374 -0.41049 -0.40398 -0.40192 -0.38806 -0.38720 -0.37797 -0.37467 -0.35864 -0.35133 -0.34505 -0.34016 -0.33549 -0.32413 -0.32071 -0.31338 -0.30660 -0.30252 -0.29768 -0.29138 -0.25718 -0.23406 -0.23234 -0.22940 -0.20045 -0.09241 -0.04894 -0.04269 -0.00991 0.05065 0.08154 0.09438 0.09943 0.10009 0.10487 0.11268 0.12237 0.12762 0.13483 0.13757 0.14522 0.15593 0.15641 0.16196 0.16355 0.16552 0.17156 0.18216 0.18925 0.19579 0.20007 0.20161 0.20956 0.21617 0.23166 0.23939 0.24443 0.25074 0.25772 0.26699 0.27450 0.27810 0.28092 0.29480 0.29659 0.30853 0.31343 0.32006 0.33164 0.33695 0.34650 0.35278 0.35660 0.36485 0.36919 0.38224 0.39018 0.39340 0.40463 0.40876 0.41263 0.42164 0.43049 0.43990 0.45347 0.45766 0.46365 0.48318 0.49474 0.50794 0.52120 0.53250 0.54445 0.55197 0.58373 0.59084 0.61594 0.62392 0.64697 0.65839 0.70146 0.71747 0.73948 0.76219 0.78484 0.79235 0.81884 0.83479 0.85321 0.86077 0.87153 0.90328 0.90722 0.91312 0.92766 0.95521 0.97156 0.98430 0.99667 1.00214 1.02509 1.06004 1.07480 1.07789 1.08600 1.09308 1.10620 1.12423 1.13011 1.16287 1.17485 1.19859 1.23795 1.24513 1.30993 1.34682 1.35912 1.41686 1.48593 1.67342 1.70996 1.75766 22.30298 22.40971 22.48619 22.50232 22.54974 22.57550 22.60322 22.61258 22.63721 22.66485 22.67346 22.68246 22.77174 41.51520 41.54173 41.56612 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 O O O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.266200 -0.219472 -0.258536 -0.167630 -0.531113 -0.715709 0.099023 0.259306 0.301644 -0.351524 -0.361620 -0.264382 -0.249219 -0.225978 -0.223728 -0.660282 0.282117 0.245563 0.234889 0.225783 0.219218 0.244485 0.266669 0.270152 0.223065 0.232474 0.230934 0.231575 0.231319 0.215260 0.250763 0.231159 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O O C C C C C C C C C C C C C -0.266200 -0.219472 -0.258536 0.114486 -0.050660 -0.026224 0.099023 0.259306 0.301644 -0.084855 -0.091469 0.191157 -0.018285 0.005596 0.007591 0.036899 0.00000 2.58286532e-01 3.35518780e-01 -7.39560619e-01 1.80640809e+02 -2.39944197e+01 1.31389742e+02 1.42815836e+00 -1.46303725e+01 1.28973758e+02 -5.3903 -4.5850 0.0001 0.0007 0.0007 3.8952 12.2825 27.9164 44.1446 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.3667 27.9068 44.1373 57.5880 71.0158 81.8790 116.9894 154.0131 174.5035 211.0877 217.9348 236.2892 269.9791 296.0046 334.4573 359.4616 385.8667 402.2349 418.3250 468.4791 491.7452 575.5896 609.8642 613.8962 672.0116 697.0306 706.5744 757.3796 762.0496 799.7547 817.8374 848.6749 857.4602 894.2259 931.7485 950.3888 984.9082 991.4399 997.6109 1004.8659 1010.7215 1027.8911 1062.3360 1072.8678 1088.1595 1095.9079 1114.8275 1146.4071 1157.4297 1173.1743 1185.0278 1194.9392 1244.7031 1277.8138 1279.3201 1311.6821 1323.6556 1345.0576 1359.1166 1385.5220 1387.5414 1392.1595 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