Gaussian 09 GINC-KIMIK2029 CBGUSER 000273116 EM64L-G09RevD.01 13-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 254.13149999999985 0 1 AuxInfo=1/0/N:10,11,18,9,12,19,8,16,17,14,15,13,7,6,5,4,2,3,1/CRV:3.3,8.3,9.3,10.3,11.3,12.3,15.1,18.1/rA:34OOO1OO1ONCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;;;;s7s8;s8;s7s10;s7;s2s3s8;s1s12;s4s14;s1;s5s15;s16s17;s6s16;s8;s9;s9;s10;s10;s11;s11;s12;s12;s2;s18;s19;s19;s4;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5121.inp" -scrdir="/scratch/" chk=000273116.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 000273116 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 16 16 16 16 16 16 14 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 2 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 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 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 R33 R34 R35 1 1 2 2 3 4 4 5 6 6 7 7 7 8 8 8 8 9 9 10 10 10 11 11 12 12 12 14 15 16 16 17 18 19 19 14 16 13 29 13 15 33 17 19 34 9 11 12 9 10 13 20 21 22 11 23 24 25 26 14 27 28 15 17 18 19 18 30 31 32 1.4058 1.3748 1.3585 1.0357 1.2187 1.3592 1.0052 1.2057 1.4275 1.0138 1.499 1.5069 1.5062 1.5558 1.5429 1.5129 1.1139 1.1067 1.1122 1.5489 1.1075 1.102 1.1112 1.1046 1.4918 1.117 1.1233 1.3554 1.5097 1.3458 1.5094 1.4704 1.0908 1.1102 1.1118 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A56 A57 A58 A59 A60 A61 14 13 15 19 9 9 11 9 9 9 10 10 13 7 7 7 8 8 21 8 8 8 11 11 23 7 7 7 10 10 25 7 7 7 14 14 27 2 2 3 1 1 12 4 4 14 1 1 18 5 5 15 16 16 17 6 6 6 16 16 31 1 2 4 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 16 29 33 34 11 12 12 10 13 20 13 20 20 8 21 22 21 22 22 11 23 24 23 24 24 10 25 26 25 26 26 14 27 28 27 28 28 3 8 8 12 15 15 14 17 17 18 19 19 15 18 18 17 30 30 16 31 32 31 32 32 117.9923 112.817 111.1898 111.3081 103.2738 113.3169 109.7846 104.3973 108.2002 111.0007 112.0445 111.871 109.2055 106.9881 113.3064 107.1735 112.7444 110.1559 106.3449 105.743 111.2732 111.1944 111.1335 111.2718 106.3176 107.7835 106.7597 112.1784 111.0342 112.2109 106.7685 112.2494 106.6224 112.8762 109.9124 108.4834 106.5122 120.2096 110.739 128.9826 107.6023 121.564 130.8222 124.4586 113.4302 122.108 123.4911 108.359 128.1419 123.7723 124.6466 111.5784 122.451 122.4466 115.1016 111.8665 109.2861 103.5092 110.8328 111.5703 109.5194 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 16 16 14 14 29 29 33 33 34 34 34 11 11 11 12 12 12 9 9 9 12 12 12 9 9 9 11 11 11 10 10 10 13 13 13 20 20 20 9 9 9 13 13 13 20 20 20 9 9 10 10 20 20 8 8 8 23 23 23 24 24 24 7 7 27 27 28 28 1 1 12 12 4 4 14 14 1 1 19 19 1 1 1 18 18 18 5 5 15 15 1 1 1 1 2 2 4 4 6 6 6 7 7 7 7 7 7 7 7 7 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 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 16 17 17 17 17 14 14 16 16 13 13 15 15 19 19 19 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 19 19 18 18 18 18 12 15 18 19 3 8 14 17 16 31 32 8 21 22 8 21 22 10 25 26 10 25 26 14 27 28 14 27 28 7 21 22 7 21 22 7 21 22 11 23 24 11 23 24 11 23 24 2 3 2 3 2 3 7 25 26 7 25 26 7 25 26 1 15 1 15 1 15 4 17 4 17 5 18 5 18 17 30 17 30 6 31 32 6 31 32 16 30 16 30 172.3988 -6.4928 7.8602 -173.0959 -6.3061 170.9413 -8.7754 170.5864 -62.6433 60.4789 177.1029 -34.9609 -159.8359 83.1725 83.7496 -41.1254 -158.117 30.4294 -88.9277 154.4477 -90.7054 149.9375 33.3129 46.8875 167.296 -76.0951 161.7696 -77.8219 38.787 26.1819 151.3975 -89.9869 -93.3103 31.9053 150.521 146.8792 -87.9051 30.7105 -6.9085 -127.6882 113.9945 109.9538 -10.826 -129.1432 -127.0236 112.1967 -6.1206 -71.3894 105.5501 174.0586 -9.0018 49.5423 -133.5181 -14.4143 102.1877 -138.413 106.4563 -136.9417 -17.5424 -135.267 -18.665 100.7342 -119.8757 58.8764 121.6398 -59.6081 5.5474 -175.7006 177.8395 -1.4692 -0.7644 179.9269 7.6477 -171.7723 -172.9735 7.6065 -0.9761 179.3547 -179.8223 0.5085 39.4799 -82.762 154.9043 -141.5339 96.2242 -26.1095 174.1292 -6.1791 -6.4568 173.2348 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 196 204 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 34 34 34 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= 10440 NPrTT= 53745 LenC2= 9609 LenP2D= 31806. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 1.05D-03 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 196 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00253 0.00393 0.00611 0.00930 0.01053 0.01180 0.01345 0.01646 0.01797 0.01821 0.01999 0.02027 0.02222 0.02366 0.02431 0.02875 0.03607 0.04066 0.04513 0.04624 0.04681 0.04926 0.05179 0.05673 0.05976 0.06311 0.06389 0.06528 0.06780 0.06995 0.07177 0.07580 0.08126 0.08335 0.08538 0.09407 0.09515 0.09902 0.11295 0.12037 0.13823 0.14809 0.15620 0.15944 0.16491 0.17906 0.18128 0.19138 0.19361 0.22465 0.23107 0.23603 0.23742 0.23880 0.24979 0.25202 0.25412 0.25691 0.26996 0.27791 0.27867 0.29064 0.30371 0.30669 0.31121 0.31371 0.31835 0.31920 0.32213 0.32338 0.32361 0.32469 0.32562 0.32599 0.32904 0.33055 0.33172 0.33483 0.33587 0.34729 0.35102 0.37617 0.37887 0.40397 0.44315 0.46409 0.46613 0.49619 0.52789 0.53267 0.54967 0.57808 0.82381 0.96940 1.62845 1.86604 RFO step: Lambda=-3.49643015D-06. 1 2 3 0.00186239 0.00000283 0.00000000 0.00000249 0.00000039 0.00000039 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 R33 R34 R35 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 A56 A57 A58 A59 A60 A61 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 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 2.64854 2.63747 2.60135 1.94792 2.39099 2.61731 1.94201 2.39932 2.80442 1.89322 2.83698 2.84562 2.87708 2.97097 2.94770 2.89323 2.08639 2.07565 2.08621 2.97402 2.08588 2.08335 2.08700 2.08361 2.83364 2.09052 2.09191 2.61021 2.81510 2.59150 2.85673 2.80224 2.06728 2.09182 2.07810 2.07361 1.92884 1.88564 1.93157 1.77041 1.99734 1.90264 1.80388 1.91045 1.91056 2.00304 1.96703 1.86731 1.85127 1.96756 1.86613 1.97602 1.91169 1.88781 1.83038 1.91686 1.95018 1.94953 1.93798 1.87980 1.84259 1.89076 1.92921 1.93386 1.97675 1.88909 1.91771 1.84496 1.97001 1.93821 1.90187 1.89086 2.13532 1.94261 2.20365 1.97898 2.13900 2.15652 2.08836 2.08474 2.10843 2.11161 1.90919 2.26138 2.16686 2.14725 1.96734 2.14908 2.09525 2.03784 1.93577 1.89730 1.85576 1.94198 1.92731 1.90332 2.91062 -0.09431 0.15041 -2.94741 -0.19682 2.88734 -0.31956 2.76063 -1.29356 0.84689 2.89379 -0.74238 -2.91423 1.29665 1.30307 -0.86878 -2.94108 0.71086 -1.36143 2.85466 -1.40231 2.80858 0.74149 0.90869 3.00131 -1.21796 2.87683 -1.31375 0.75017 0.48152 2.64811 -1.52667 -1.66033 0.50626 2.61467 2.58128 -1.53532 0.57309 -0.03687 -2.13408 2.06417 2.04214 -0.05507 -2.14000 -2.09766 2.08832 0.00339 -1.08741 1.99401 -3.10580 -0.02437 0.98124 -2.22052 -0.41547 1.62789 -2.52862 1.65987 -2.57995 -0.45328 -2.52459 -0.48123 1.64544 -2.21152 0.79183 2.03675 -1.24309 -0.04474 2.95861 3.00995 -0.06939 0.01898 -3.06036 0.16356 -2.91638 -3.04016 0.16309 -0.04301 -3.13446 3.04502 -0.04644 0.89132 -1.22301 2.94399 -2.20159 1.96726 -0.14892 3.09245 -0.09775 -0.11000 2.98299 -0.00014 -0.00006 0.00032 -0.00006 0.00025 0.00015 -0.00045 0.00031 0.00002 -0.00009 -0.00021 -0.00005 -0.00015 -0.00008 0.00004 -0.00007 -0.00002 -0.00005 0.00004 0.00028 -0.00011 0.00006 -0.00003 -0.00002 -0.00021 -0.00006 -0.00010 -0.00009 -0.00010 0.00014 0.00002 -0.00003 0.00002 0.00000 -0.00005 -0.00003 -0.00003 -0.00014 -0.00009 0.00015 -0.00024 -0.00008 0.00002 -0.00014 -0.00002 0.00003 0.00004 0.00005 -0.00001 -0.00001 0.00004 -0.00006 0.00002 0.00003 -0.00003 -0.00001 0.00003 -0.00004 0.00002 0.00003 -0.00015 0.00003 0.00008 0.00011 -0.00006 -0.00001 -0.00037 0.00027 0.00001 0.00021 -0.00005 -0.00005 -0.00008 0.00015 -0.00008 -0.00018 0.00008 0.00008 -0.00014 0.00014 0.00000 -0.00002 -0.00020 0.00022 -0.00001 0.00001 -0.00001 -0.00004 0.00002 0.00002 0.00001 0.00004 0.00003 -0.00002 -0.00007 0.00001 -0.00023 -0.00007 0.00007 0.00012 -0.00002 -0.00013 0.00009 0.00008 0.00002 0.00003 0.00008 -0.00008 0.00001 -0.00004 -0.00019 -0.00010 -0.00015 0.00001 -0.00005 -0.00010 0.00025 0.00018 0.00013 -0.00031 -0.00011 0.00001 -0.00031 -0.00011 0.00001 0.00000 -0.00005 -0.00005 0.00002 -0.00003 -0.00003 0.00005 0.00000 0.00001 0.00000 0.00007 0.00002 -0.00014 -0.00008 -0.00012 -0.00001 0.00006 0.00001 0.00009 -0.00002 0.00014 0.00003 0.00002 -0.00009 0.00004 0.00005 0.00007 -0.00001 0.00000 0.00003 0.00001 0.00002 0.00004 0.00035 0.00019 0.00012 -0.00004 0.00009 -0.00007 -0.00006 -0.00004 0.00014 0.00015 -0.00011 0.00015 -0.00014 0.00013 0.00002 0.00003 -0.00005 -0.00005 -0.00004 -0.00009 -0.00005 0.00002 -0.00003 0.00002 0.00014 0.00014 -0.00012 -0.00012 0.00005 0.00010 0.00011 -0.00044 -0.00001 -0.00004 0.00019 0.00005 -0.00008 -0.00017 0.00004 -0.00003 0.00005 0.00003 -0.00001 0.00014 -0.00006 -0.00001 -0.00002 -0.00008 0.00001 -0.00001 0.00002 -0.00001 -0.00007 -0.00001 -0.00001 0.00002 -0.00001 0.00003 -0.00001 0.00003 0.00002 0.00002 -0.00001 -0.00024 0.00018 -0.00013 -0.00017 0.00008 -0.00007 0.00017 0.00007 -0.00017 0.00007 -0.00026 -0.00003 0.00031 -0.00010 -0.00018 0.00018 -0.00012 0.00031 -0.00006 -0.00001 -0.00028 0.00030 -0.00016 0.00018 -0.00004 -0.00007 -0.00009 0.00009 0.00005 0.00000 0.00002 -0.00017 -0.00002 0.00008 0.00003 0.00010 -0.00002 0.00009 0.00001 -0.00009 0.00029 0.00013 -0.00043 -0.00017 0.00017 0.00000 0.00008 0.00030 -0.00038 0.00003 -0.00004 -0.00017 0.00005 0.00000 -0.00004 0.00017 -0.00003 0.00017 0.00007 -0.00031 -0.00008 -0.00047 -0.00035 0.00019 0.00029 0.00035 0.00054 0.00027 0.00026 -0.00001 0.00018 0.00016 0.00006 0.00039 0.00046 0.00028 0.00061 0.00068 0.00016 0.00019 0.00017 0.00012 0.00015 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0.00044 -0.00045 -0.00068 -0.00120 0.00004 0.00157 0.00154 0.00399 0.00452 0.00451 -0.00003 -0.00088 -0.00147 -0.00015 -0.00100 -0.00159 -0.00095 -0.00149 -0.00169 -0.00119 -0.00173 -0.00193 -0.00106 -0.00155 -0.00143 -0.00098 -0.00148 -0.00135 0.00088 0.00161 0.00127 0.00037 0.00109 0.00076 0.00117 0.00189 0.00155 -0.00130 -0.00220 -0.00300 -0.00101 -0.00191 -0.00271 -0.00064 -0.00154 -0.00234 -0.00081 0.00049 -0.00090 0.00039 -0.00178 -0.00049 0.00146 0.00255 0.00225 0.00278 0.00387 0.00357 0.00324 0.00434 0.00403 0.00172 0.00087 0.00138 0.00053 0.00220 0.00134 -0.00105 -0.00101 -0.00019 -0.00015 -0.00486 0.00149 -0.00490 0.00145 0.00107 0.00032 0.00133 0.00058 -0.00238 -0.00353 -0.00294 -0.00261 -0.00376 -0.00317 0.00481 0.00552 -0.00147 -0.00076 2.64855 2.63745 2.60193 1.94800 2.39130 2.61782 1.94051 2.39984 2.80443 1.89311 2.83638 2.84547 2.87699 2.97123 2.94773 2.89250 2.08639 2.07551 2.08630 2.97479 2.08556 2.08354 2.08686 2.08361 2.83368 2.09034 2.09164 2.61019 2.81448 2.59177 2.85706 2.80181 2.06732 2.09181 2.07795 2.07387 1.92819 1.88553 1.93128 1.77046 1.99761 1.90240 1.80363 1.91060 1.90987 2.00353 1.96768 1.86691 1.85163 1.96774 1.86624 1.97641 1.91024 1.88814 1.83032 1.91783 1.94912 1.94989 1.93707 1.88047 1.84288 1.89155 1.92864 1.93386 1.97626 1.88914 1.91817 1.84542 1.97018 1.93736 1.90181 1.89065 2.13516 1.94292 2.20357 1.97939 2.13854 2.15647 2.08824 2.08458 2.10871 2.11144 1.90901 2.26174 2.16649 2.14717 1.96742 2.14897 2.09510 2.03813 1.93646 1.89800 1.85520 1.94167 1.92685 1.90327 2.91024 -0.09388 0.14995 -2.94809 -0.19802 2.88739 -0.31799 2.76218 -1.28957 0.85141 2.89830 -0.74241 -2.91511 1.29518 1.30292 -0.86978 -2.94267 0.70991 -1.36292 2.85297 -1.40351 2.80685 0.73956 0.90764 2.99975 -1.21939 2.87584 -1.31523 0.74882 0.48240 2.64972 -1.52540 -1.65996 0.50736 2.61542 2.58245 -1.53342 0.57464 -0.03817 -2.13628 2.06118 2.04113 -0.05698 -2.14271 -2.09830 2.08678 0.00105 -1.08822 1.99450 -3.10670 -0.02398 0.97946 -2.22100 -0.41401 1.63044 -2.52638 1.66265 -2.57608 -0.44972 -2.52134 -0.47689 1.64947 -2.20980 0.79269 2.03813 -1.24256 -0.04255 2.95995 3.00889 -0.07041 0.01879 -3.06051 0.15869 -2.91489 -3.04507 0.16454 -0.04194 -3.13413 3.04634 -0.04585 0.88894 -1.22654 2.94105 -2.20421 1.96350 -0.15209 3.09727 -0.09222 -0.11147 2.98222 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000453 0.000116 0.007457 0.001862 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.258276e-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 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 2 3 4 4 5 6 6 7 7 7 8 8 8 8 9 9 10 10 10 11 11 12 12 12 14 15 16 16 17 18 19 19 14 16 13 29 13 15 33 17 19 34 9 11 12 9 10 13 20 21 22 11 23 24 25 26 14 27 28 15 17 18 19 18 30 31 32 1.4015 1.3957 1.3766 1.0308 1.2653 1.385 1.0277 1.2697 1.484 1.0018 1.5013 1.5058 1.5225 1.5722 1.5599 1.531 1.1041 1.0984 1.104 1.5738 1.1038 1.1025 1.1044 1.1026 1.4995 1.1063 1.107 1.3813 1.4897 1.3714 1.5117 1.4829 1.094 1.1069 1.0997 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0005|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 14 13 15 19 9 9 11 9 9 9 10 10 13 7 7 7 8 8 21 8 8 8 11 11 23 7 7 7 10 10 25 7 7 7 14 14 27 2 2 3 1 1 12 4 4 14 1 1 18 5 5 15 16 16 17 6 6 6 16 16 31 1 2 4 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 16 29 33 34 11 12 12 10 13 20 13 20 20 8 21 22 21 22 22 11 23 24 23 24 24 10 25 26 25 26 26 14 27 28 27 28 28 3 8 8 12 15 15 14 17 17 18 19 19 15 18 18 17 30 30 16 31 32 31 32 32 118.8092 110.5142 108.0392 110.671 101.4368 114.439 109.0132 103.3545 109.4608 109.4672 114.7655 112.7025 106.989 106.0702 112.733 106.9214 113.2176 109.5319 108.1634 104.8728 109.828 111.7371 111.7 111.0382 107.7046 105.5728 108.3328 110.5353 110.8021 113.2596 108.2372 109.8765 105.7086 112.8734 111.0511 108.9693 108.3383 122.3449 111.3033 126.2596 113.3871 122.5558 123.5598 119.654 119.4466 120.8043 120.9865 109.3886 129.5673 124.1519 123.0284 112.7205 123.1331 120.0488 116.7596 110.9116 108.7074 106.3273 111.2674 110.4265 109.0524 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = 0.0|-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 = 0.0|-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 = -0.0004|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-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 = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 16 16 14 14 29 29 33 33 34 34 34 11 11 11 12 12 12 9 9 9 12 12 12 9 9 9 11 11 11 10 10 10 13 13 13 20 20 20 9 9 9 13 13 13 20 20 20 9 9 10 10 20 20 8 8 8 23 23 23 24 24 24 7 7 27 27 28 28 1 1 12 12 4 4 14 14 1 1 19 19 1 1 1 18 18 18 5 5 15 1 1 1 1 2 2 4 4 6 6 6 7 7 7 7 7 7 7 7 7 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 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 16 17 17 17 14 14 16 16 13 13 15 15 19 19 19 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 19 19 18 18 18 12 15 18 19 3 8 14 17 16 31 32 8 21 22 8 21 22 10 25 26 10 25 26 14 27 28 14 27 28 7 21 22 7 21 22 7 21 22 11 23 24 11 23 24 11 23 24 2 3 2 3 2 3 7 25 26 7 25 26 7 25 26 1 15 1 15 1 15 4 17 4 17 5 18 5 18 17 30 17 30 6 31 32 6 31 32 16 30 16 166.766 -5.4037 8.6177 -168.8742 -11.2772 165.4325 -18.3093 158.1725 -74.1157 48.5232 165.8019 -42.5354 -166.9731 74.2926 74.6604 -49.7773 -168.5116 40.7292 -78.0041 163.56 -80.3467 160.92 42.4841 52.0643 171.9621 -69.784 164.83 -75.2722 42.9817 27.5892 151.7256 -87.4717 -95.1297 29.0066 149.8093 147.8965 -87.9671 32.8356 -2.1128 -122.2738 118.2684 117.006 -3.155 -122.6128 -120.1869 119.6521 0.1943 -62.304 114.2485 -177.949 -1.3965 56.2212 -127.2263 -23.8044 93.2713 -144.8794 95.1038 -147.8204 -25.9712 -144.6482 -27.5724 94.2768 -126.711 45.3684 116.6971 -71.2236 -2.5636 169.5157 172.4571 -3.976 1.0875 -175.3456 9.3711 -167.0961 -174.1885 9.3443 -2.464 -179.5911 174.4665 -2.6606 51.0687 -70.0736 168.678 -126.142 112.7158 -8.5326 177.1845 -5.6004 -6.3025 -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 = 0.0001|-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 = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0004|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001 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 0 0 254.13149999999985 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3.958618 2.609023 0.000000 4.920025 2.606531 3.198332 5.460511 7.070784 5.099071 3.355305 1.104068 2.201736 2.231918 3.258942 4.183546 2.133265 4.683904 5.282193 5.621324 6.160679 6.186114 6.050051 0.000000 3.152315 2.535009 3.642584 2.936146 4.320871 4.387493 2.175934 2.244927 1.098384 3.408245 3.326515 2.768592 2.623084 2.537990 2.658172 3.666522 3.466914 3.806398 4.659245 2.767621 0.000000 4.704855 3.698660 4.489704 3.583115 5.603850 5.940337 2.106497 2.202505 1.103973 2.922959 2.636143 3.452614 3.431022 3.853390 3.920237 5.409640 4.944217 5.525325 6.376482 2.382970 1.783592 0.000000 4.481328 3.959540 2.447885 5.658584 7.725359 5.259156 3.019012 2.195350 3.223708 1.103800 2.231543 3.119656 2.600383 4.285225 5.395420 5.694278 6.606084 6.608018 6.080777 2.955233 4.011630 3.894066 0.000000 5.733237 4.488373 3.751121 6.069716 8.320787 6.437437 3.351520 2.218633 3.210486 1.102463 2.222150 4.153733 3.365348 5.296129 6.117955 6.831644 7.348205 7.541524 7.328600 2.394270 4.212558 3.365999 1.781555 0.000000 5.564039 5.287974 4.926932 4.484493 7.163753 7.166960 2.129178 3.019282 2.692453 2.220587 1.104392 3.397345 4.372021 4.588811 5.017532 6.691567 6.404475 7.053296 7.634474 3.501261 3.741658 2.526475 3.089732 2.412321 0.000000 4.903399 5.430783 4.386727 4.556102 7.199478 6.712930 2.155951 3.406365 3.308043 2.250117 1.102601 2.579038 4.286781 4.050636 4.818978 6.218864 6.279904 6.788436 7.086040 4.250993 4.208008 3.692875 2.460378 2.832719 1.788176 0.000000 3.151550 5.126481 4.281829 3.046536 5.309446 5.629519 2.110392 4.071873 3.442860 3.732366 2.781743 1.106253 4.308912 2.159628 2.950198 4.424291 4.348673 4.879102 5.506658 5.134980 3.736201 4.195965 3.699504 4.724121 3.622247 2.487095 0.000000 2.428070 3.749435 2.506247 3.964209 5.790254 4.248904 2.203083 2.906137 2.927405 2.731748 2.629165 1.106989 2.746005 2.133794 3.416159 3.802073 4.618960 4.662406 4.510985 4.006856 3.229222 3.930757 2.408139 3.813435 3.707666 2.650937 1.794383 0.000000 3.052658 1.030792 2.425183 5.569237 5.795301 1.681848 4.652722 3.300750 3.760754 4.570514 5.373293 4.353437 1.987967 3.845438 4.561216 3.019744 4.721011 3.898178 2.774032 3.604796 3.225072 4.611517 4.529524 5.320564 6.122133 6.048320 5.419342 3.999337 0.000000 3.398783 4.856700 5.954716 4.639227 2.670774 4.023165 5.989678 6.381059 5.651516 7.489899 7.385970 5.353561 5.620515 3.875372 3.464045 2.140049 2.203744 1.093959 2.890765 6.944446 4.634705 6.353788 7.582913 8.476966 8.052269 7.861270 5.970396 5.715234 4.379434 0.000000 2.742210 4.507308 4.299462 6.217654 5.644095 2.116946 6.219218 6.069258 6.116829 6.816993 7.157524 5.059889 4.762427 4.107262 4.849139 2.173604 4.575123 3.284808 1.106944 6.800199 5.489093 7.157039 6.388239 7.812713 8.139947 7.363919 5.666789 4.718385 3.645704 3.573086 0.000000 3.319653 4.123125 4.829979 6.239412 5.120820 2.080684 6.532694 6.142666 6.067397 7.230621 7.619502 5.690686 4.878091 4.517969 4.893559 2.157538 4.240088 2.773527 1.099685 6.660874 5.220879 6.973182 7.030883 8.167093 8.470294 8.055876 6.469144 5.535063 3.211352 2.621969 1.797041 0.000000 3.796616 4.979025 5.270066 1.027666 3.866824 6.149719 1.875632 4.046136 2.618450 4.318314 3.207668 2.367245 4.665005 2.421711 1.963646 4.564564 3.305039 4.385960 5.945225 4.809165 2.627623 2.886498 4.864868 5.161590 3.466423 3.609754 2.526406 3.442226 5.479584 5.347685 6.488161 6.624735 0.000000 2.587592 2.727849 2.142407 6.056962 6.323984 1.001846 5.098398 4.208972 4.749667 4.971123 5.711344 4.237655 2.733826 3.810949 4.875917 2.792773 5.111156 4.103989 2.062941 4.838595 4.378449 5.789258 4.506157 5.842247 6.679906 6.056092 5.103062 3.583744 1.976527 4.672833 2.341820 2.918779 5.981984 0.000000 0.5071523 0.3766659 0.2521648 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= 216 216 216 216 216 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 10440 NPrTT= 53745 LenC2= 9623 LenP2D= 31841. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 1.05D-03 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 216 217 217 217 217 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -970.767280045664 -970.141994971310 0.625285074354 -970.781223448490 -0.639228477180 -971.061936967566 -0.280713519076 -971.097080346288 -0.035143378722 -971.131858125367 -0.034777779078 -971.134723801843 -0.002865676476 -971.135244518585 -0.000520716742 -971.135287646653 -0.000043128068 -971.135291048146 -0.000003401493 -971.135457660326 -0.000166612180 -971.135456644030 0.000001016296 -971.135458210109 -0.000001566079 -971.135458404746 -0.000000194637 -971.135458509049 -0.000000104303 -971.135458512804 -0.000000003755 -971.135458513063 -0.000000000259 -971.135458513076 -0.000000000013 -971.135458513103 -0.000000000027 -971.135458513 19 9.675869468493e+02 -5.457211107524e+03 1.926540756901e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063483. IVT= 166458 IEndB= 166458 NGot= 939524096 MDV= 643857434 LenX= 643857434 LenY= 643808593 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.70504794e+00 -8.18358318e-02 -8.57328799e-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 33 34 8 8 8 8 8 8 7 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 -0.004588407 0.002361856 0.003973067 -0.009805696 -0.018453205 0.024134539 0.009886519 -0.005905005 -0.069863733 0.009039249 0.028873190 0.001953698 -0.074537643 0.027284144 0.042076528 0.026126367 0.001070629 -0.007807725 -0.001134737 -0.006290905 -0.002005268 0.010587379 -0.001323894 0.000597750 -0.004992444 0.011287698 0.011614445 0.010160530 -0.002163078 -0.005775326 -0.002176488 0.018280043 0.005570345 0.001562549 0.013738606 -0.012303076 -0.000584232 0.003360767 0.051035822 0.017748899 -0.007782145 -0.017599232 -0.017459790 -0.012091998 0.007226749 0.009007225 -0.022129771 -0.009513024 0.074848774 -0.022060952 -0.043530650 -0.017864743 0.005376625 0.012097320 -0.017752924 -0.015417876 0.004310666 -0.006430146 -0.001387817 -0.005028005 0.001970392 0.003748797 -0.003022455 0.001788935 -0.002767783 -0.003192058 -0.002350740 -0.000862907 0.002759748 0.000185529 0.001466208 0.001168688 0.001300237 -0.003011788 -0.001523889 -0.004308189 -0.000660886 0.000885884 0.002700362 -0.002847247 0.003091615 -0.005823593 0.003457024 0.005451840 0.003618945 0.013770765 -0.004934141 0.001321254 -0.004633935 -0.000717897 -0.003257149 -0.000301804 0.001378869 -0.006384395 0.006426689 -0.006181767 -0.004026622 -0.003618200 0.002939403 0.001624796 -0.006791846 0.010731271 0.074848774 0.017567497 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -971.160791905489 -971.160873025431 -0.000081119942 -971.160866470032 0.000006555400 -971.160874596942 -0.000008126910 -971.160874730767 -0.000000133824 -971.160874926394 -0.000000195628 -971.160874951952 -0.000000025558 -971.160874952176 -0.000000000224 -971.160874952270 -0.000000000094 -971.160874952290 -0.000000000020 -971.160874952 10 9.667853857909e+02 -5.447923217252e+03 1.922240934685e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063483. IVT= 166458 IEndB= 166458 NGot= 939524096 MDV= 643857434 LenX= 643857434 LenY= 643808593 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= 24310 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 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 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 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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 33 H 1S 2S 34 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|33 H 1S|2S|34 H 1S|2S 1.13230 0.85936 0.94751 0.89614 1.21705 1.01828 1.21318 0.38727 0.18349 0.41203 1.13231 0.85941 0.94715 0.89590 1.15930 1.11747 1.18116 0.40886 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0.39134 0.91026 0.79091 0.85013 0.08234 0.04471 0.12598 1.17448 0.81388 0.77778 0.30891 0.84239 0.84105 0.83092 0.08690 -0.13122 0.11142 1.17451 0.81397 0.78294 0.31008 0.83596 0.90188 0.77250 0.09900 0.02629 0.14436 1.17435 0.81402 0.74850 0.56154 0.87528 0.92061 0.83422 0.14326 0.15193 0.19375 1.17437 0.81416 0.73998 0.67934 0.71399 0.91052 0.97756 0.08566 0.12381 0.21860 0.50978 0.22646 0.51295 0.19089 0.51525 0.23669 0.50929 0.21721 0.51393 0.24988 0.51608 0.24216 0.51603 0.24956 0.51043 0.21670 0.50812 0.21847 0.43578 0.15898 0.50641 0.23297 0.50963 0.24969 0.51138 0.24092 0.44555 0.15346 0.45987 0.13075 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 33 34 O O O O O O N 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 -0.266607 -0.419281 -0.294378 -0.381809 -0.214483 -0.487415 -0.157500 -0.154379 -0.492224 -0.512957 -0.411843 -0.529928 0.167214 0.168871 0.055486 0.343488 0.138494 -0.417464 -0.437995 0.263758 0.296161 0.248060 0.273501 0.236194 0.241757 0.234404 0.272867 0.273405 0.405232 0.260624 0.240679 0.247704 0.400980 0.409382 0.00000 1.97370828e+00 -3.58368949e-01 -1.10478790e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.0167 -0.9109 -2.8081 5.8208 -127.1319 -106.6165 -112.2485 24.6622 12.7095 -1.7575 -11.7996 8.7158 3.0838 24.6622 12.7095 -1.7575 118.5292 7.4028 10.5789 -2.1036 -18.6117 -16.5096 15.5678 7.8031 -9.3266 8.0634 -3285.0202 -2198.7973 -570.4009 -9.1910 277.8034 -43.6502 -79.6409 116.2977 -74.4706 -826.8091 -644.6669 -425.1689 -74.5340 52.2020 -28.2300 0 -971.160875 7.763E-9 1.591E-4 -8.7727031,6.4799673,2.2927358,18.3357578,9.4491716,-1.3066518 C01 [X(C12H15N1O6)] 1.9737083 -0.3583689 -1.1047879 @ 0.000077487 0.000034579 0.000074377 -0.000210508 -0.000284107 0.000153214 0.000000535 -0.000072400 -0.000224366 0.000467133 0.000334489 0.000033999 -0.000098140 0.000084401 0.000375869 0.000103274 -0.000060492 -0.000043962 -0.000004033 -0.000094067 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0.000030444 0.000099498 254.13149999999985 AuxInfo=1/0/N:10,11,18,9,12,19,8,16,17,14,15,13,7,6,5,4,2,3,1/CRV:3.3,8.3,9.3,10.3,11.3,12.3,15.1,18.1/rA:34OOO1OO1ONCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;;;;s7s8;s8;s7s10;s7;s2s3s8;s1s12;s4s14;s1;s5s15;s16s17;s6s16;s8;s9;s9;s10;s10;s11;s11;s12;s12;s2;s18;s19;s19;s4;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000273116 EM64L-G09RevD.01 13-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C12H15NO6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 254.13149999999985 0 1 AuxInfo=1/0/N:10,11,18,9,12,19,8,16,17,14,15,13,7,6,5,4,2,3,1/CRV:3.3,8.3,9.3,10.3,11.3,12.3,15.1,18.1/rA:34OOO1OO1ONCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;;;;s7s8;s8;s7s10;s7;s2s3s8;s1s12;s4s14;s1;s5s15;s16s17;s6s16;s8;s9;s9;s10;s10;s11;s11;s12;s12;s2;s18;s19;s19;s4;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6068.inp" -scrdir="/scratch/" chk=000273116-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 000273116 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 16 16 16 16 16 16 14 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 2 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 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 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| 0.000719 0.000177 0.052132 0.016315 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.119548e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1587.7360443500 220 516 220 71 71 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 34 34 34 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 0 0 254.13149999999985 AuxInfo=1/0/N:10,11,18,9,12,19,8,16,17,14,15,13,7,6,5,4,2,3,1/CRV:3.3,8.3,9.3,10.3,11.3,12.3,15.1,18.1/rA:34OOO1OO1ONCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;;;;s7s8;s8;s7s10;s7;s2s3s8;s1s12;s4s14;s1;s5s15;s16s17;s6s16;s8;s9;s9;s10;s10;s11;s11;s12;s12;s2;s18;s19;s19;s4;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.312569 0.000000 3.132267 2.315063 0.000000 3.690501 5.206671 5.701828 0.000000 4.169263 5.825707 6.878635 2.893392 0.000000 2.763159 2.653521 2.892738 6.093273 5.942847 0.000000 3.539718 4.008362 3.834500 2.764947 5.248168 5.483848 0.000000 4.003925 2.402164 2.497268 4.718590 6.469961 4.584243 2.456057 0.000000 3.661736 2.933030 3.512561 3.271061 5.205578 4.959291 1.501264 1.572170 0.000000 4.655130 3.806407 2.959571 5.179073 7.373435 5.575474 2.452914 1.559854 2.457179 0.000000 4.638163 4.640587 3.987623 4.181663 6.753228 6.264705 1.505839 2.483979 2.327632 1.573785 0.000000 2.425132 4.023053 3.363517 2.895907 4.975540 4.718757 1.522483 3.111558 2.542244 3.084773 2.465625 0.000000 3.199648 1.376574 1.265255 5.110453 6.315531 3.132327 3.282755 1.531029 2.533700 2.603469 3.599115 3.253182 0.000000 1.401547 3.745647 3.692285 2.391486 3.668638 4.014566 2.473628 3.718320 2.920172 4.218685 3.775681 1.499498 3.474146 0.000000 2.440435 4.410707 4.894969 1.385021 2.440256 4.852120 2.965058 4.466214 3.267282 5.112563 4.447062 2.538963 4.434582 1.381264 0.000000 1.395689 3.540711 3.999747 4.193748 3.666944 2.467619 4.631749 4.876423 4.461657 5.795797 5.847557 3.713763 3.930781 2.407815 2.820264 0.000000 2.901262 4.790887 5.657921 2.483161 1.269665 4.811563 4.362876 5.469714 4.346467 6.352076 5.853234 3.901902 5.184719 2.496906 1.489689 2.510502 0.000000 2.408187 4.267356 5.145782 3.750668 2.421449 3.642109 4.961523 5.519488 4.754837 6.524722 6.353851 4.266650 4.832505 2.783470 2.474780 1.371362 1.482884 0.000000 2.373621 3.638928 3.940520 5.665347 5.026495 1.484036 5.704224 5.407917 5.389302 6.355222 6.724703 4.747444 4.129805 3.687575 4.305877 1.511716 3.958618 2.609023 0.000000 4.920026 2.606532 3.198333 5.460511 7.070784 5.099071 3.355305 1.104068 2.201737 2.231918 3.258942 4.183546 2.133266 4.683905 5.282194 5.621325 6.160679 6.186114 6.050051 0.000000 3.152315 2.535008 3.642584 2.936146 4.320871 4.387492 2.175934 2.244927 1.098384 3.408245 3.326515 2.768592 2.623084 2.537989 2.658172 3.666522 3.466914 3.806397 4.659244 2.767621 0.000000 4.704856 3.698659 4.489704 3.583115 5.603850 5.940337 2.106497 2.202506 1.103973 2.922959 2.636144 3.452614 3.431022 3.853390 3.920237 5.409640 4.944217 5.525324 6.376481 2.382970 1.783592 0.000000 4.481328 3.959539 2.447885 5.658584 7.725358 5.259156 3.019012 2.195349 3.223709 1.103801 2.231543 3.119656 2.600383 4.285224 5.395421 5.694278 6.606084 6.608017 6.080776 2.955233 4.011629 3.894066 0.000000 5.733238 4.488373 3.751121 6.069716 8.320786 6.437437 3.351520 2.218633 3.210486 1.102463 2.222150 4.153733 3.365349 5.296129 6.117955 6.831645 7.348205 7.541524 7.328599 2.394270 4.212558 3.365999 1.781556 0.000000 5.564040 5.287974 4.926933 4.484493 7.163753 7.166960 2.129178 3.019282 2.692453 2.220587 1.104392 3.397345 4.372021 4.588811 5.017532 6.691568 6.404475 7.053296 7.634473 3.501261 3.741658 2.526476 3.089733 2.412321 0.000000 4.903400 5.430783 4.386727 4.556102 7.199477 6.712930 2.155950 3.406365 3.308043 2.250117 1.102600 2.579038 4.286782 4.050636 4.818978 6.218865 6.279903 6.788435 7.086039 4.250993 4.208008 3.692875 2.460378 2.832719 1.788175 0.000000 3.151550 5.126480 4.281829 3.046536 5.309445 5.629518 2.110392 4.071873 3.442859 3.732367 2.781743 1.106253 4.308911 2.159627 2.950198 4.424291 4.348672 4.879101 5.506657 5.134980 3.736200 4.195965 3.699504 4.724121 3.622247 2.487095 0.000000 2.428070 3.749435 2.506247 3.964210 5.790254 4.248904 2.203083 2.906137 2.927405 2.731748 2.629165 1.106989 2.746004 2.133794 3.416160 3.802074 4.618960 4.662406 4.510984 4.006856 3.229222 3.930757 2.408139 3.813435 3.707666 2.650937 1.794384 0.000000 3.052658 1.030793 2.425183 5.569237 5.795300 1.681848 4.652723 3.300751 3.760755 4.570515 5.373293 4.353437 1.987967 3.845438 4.561217 3.019744 4.721011 3.898178 2.774031 3.604797 3.225072 4.611516 4.529524 5.320565 6.122133 6.048320 5.419342 3.999337 0.000000 3.398783 4.856700 5.954715 4.639227 2.670774 4.023165 5.989679 6.381059 5.651517 7.489899 7.385970 5.353561 5.620514 3.875372 3.464046 2.140048 2.203745 1.093959 2.890765 6.944447 4.634706 6.353788 7.582914 8.476966 8.052270 7.861270 5.970396 5.715234 4.379433 0.000000 2.742209 4.507308 4.299462 6.217654 5.644094 2.116947 6.219219 6.069258 6.116829 6.816994 7.157525 5.059889 4.762427 4.107262 4.849139 2.173604 4.575123 3.284808 1.106945 6.800200 5.489093 7.157039 6.388239 7.812713 8.139947 7.363920 5.666789 4.718385 3.645704 3.573086 0.000000 3.319653 4.123125 4.829979 6.239412 5.120820 2.080684 6.532695 6.142667 6.067397 7.230622 7.619502 5.690687 4.878090 4.517969 4.893559 2.157538 4.240088 2.773528 1.099685 6.660875 5.220878 6.973182 7.030883 8.167094 8.470295 8.055877 6.469144 5.535063 3.211352 2.621969 1.797042 0.000000 3.796617 4.979024 5.270066 1.027666 3.866824 6.149719 1.875632 4.046136 2.618450 4.318314 3.207668 2.367245 4.665005 2.421712 1.963646 4.564565 3.305039 4.385960 5.945225 4.809166 2.627623 2.886498 4.864868 5.161590 3.466423 3.609754 2.526406 3.442227 5.479584 5.347686 6.488161 6.624736 0.000000 2.587591 2.727848 2.142407 6.056961 6.323983 1.001846 5.098398 4.208971 4.749666 4.971124 5.711344 4.237655 2.733825 3.810948 4.875917 2.792773 5.111155 4.103988 2.062940 4.838595 4.378448 5.789258 4.506156 5.842247 6.679906 6.056092 5.103061 3.583743 1.976526 4.672833 2.341821 2.918779 5.981983 0.000000 C12H15NO6 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 0 0 254.13149999999985 AuxInfo=1/0/N:10,11,18,9,12,19,8,16,17,14,15,13,7,6,5,4,2,3,1/CRV:3.3,8.3,9.3,10.3,11.3,12.3,15.1,18.1/rA:34OOO1OO1ONCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;;;;s7s8;s8;s7s10;s7;s2s3s8;s1s12;s4s14;s1;s5s15;s16s17;s6s16;s8;s9;s9;s10;s10;s11;s11;s12;s12;s2;s18;s19;s19;s4;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5071523 0.3766659 0.2521648 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= 10440 NPrTT= 53745 LenC2= 9623 LenP2D= 31841. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 1.05D-03 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 216 216 216 216 216 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -970.782479447419 -970.734428098911 0.048051348507 -968.624863982007 2.109564116904 -970.837687436766 -2.212823454759 -971.128005414453 -0.290317977687 -971.137340211943 -0.009334797490 -971.159437940018 -0.022097728075 -971.160365237606 -0.000927297588 -971.160415076907 -0.000049839301 -971.160449924559 -0.000034847652 -971.160733802218 -0.000283877659 -971.159417879440 0.001315922778 -971.160685056879 -0.001267177439 -971.160819910272 -0.000134853392 -971.160820664446 -0.000000754174 -971.160820805360 -0.000000140914 -971.160820833324 -0.000000027964 -971.160820836001 -0.000000002677 -971.160820837327 -0.000000001326 -971.160820837366 -0.000000000039 -971.160820837405 -0.000000000040 -971.160820837 21 9.667856586836e+02 -5.447923432607e+03 1.922240908736e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=301063847. IVT= 166822 IEndB= 166822 NGot= 939524096 MDV= 643857070 LenX= 643857070 LenY= 643808229 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= 24310 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523532 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=300907123. 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.06D-14 1.00D-09 XBig12= 3.18D+02 1.24D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.06D-14 1.00D-09 XBig12= 1.49D+02 2.68D+00. 102 vectors produced by pass 2 Test12= 1.06D-14 1.00D-09 XBig12= 5.26D-01 5.56D-02. 102 vectors produced by pass 3 Test12= 1.06D-14 1.00D-09 XBig12= 3.12D-04 1.33D-03. 80 vectors produced by pass 4 Test12= 1.06D-14 1.00D-09 XBig12= 7.00D-08 2.30D-05. 9 vectors produced by pass 5 Test12= 1.06D-14 1.00D-09 XBig12= 8.68D-12 2.69D-07. 2 vectors produced by pass 6 Test12= 1.06D-14 1.00D-09 XBig12= 1.59D-15 2.13D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 499 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 152.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 181.251 2.348 161.505 16.098 -11.942 115.551 317.704 -44.370 333.518 77.006 -72.460 250.352 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2982.200S 2018-03-13T18:47:07.000+01:00 -18.85682 -18.80537 -18.80405 -18.78651 -18.77847 -18.73779 -14.03888 -10.04800 -10.00375 -9.99143 -9.98994 -9.98840 -9.98214 -9.95808 -9.94774 -9.94721 -9.94152 -9.93151 -9.91882 -1.04504 -1.02144 -0.97349 -0.96474 -0.93743 -0.92979 -0.88415 -0.77036 -0.74645 -0.73185 -0.69189 -0.67889 -0.64982 -0.61187 -0.59841 -0.56624 -0.54999 -0.52956 -0.52048 -0.49620 -0.48373 -0.48089 -0.46630 -0.46276 -0.44702 -0.43921 -0.42739 -0.41702 -0.41181 -0.40401 -0.39358 -0.38760 -0.38096 -0.36370 -0.36008 -0.35710 -0.35039 -0.34728 -0.34392 -0.34023 -0.32755 -0.32435 -0.31617 -0.31088 -0.29772 -0.28104 -0.27143 -0.24906 -0.24635 -0.22124 -0.20469 -0.19461 -0.09081 -0.06930 -0.05753 0.01335 0.02547 0.05545 0.06695 0.07067 0.07358 0.07942 0.08269 0.08822 0.09331 0.10530 0.10687 0.10997 0.11511 0.12302 0.13546 0.14254 0.14356 0.15530 0.16209 0.16559 0.17095 0.17716 0.18176 0.18385 0.19628 0.19886 0.20569 0.22799 0.23423 0.23872 0.24165 0.25073 0.26230 0.26724 0.27028 0.27943 0.28790 0.29095 0.30162 0.31073 0.32299 0.32857 0.33040 0.34099 0.35163 0.35545 0.36095 0.36747 0.37671 0.38292 0.39630 0.40413 0.41096 0.42296 0.42649 0.43310 0.43738 0.44250 0.45072 0.46613 0.47865 0.48404 0.49959 0.50346 0.50549 0.54231 0.54668 0.56262 0.57179 0.58861 0.61306 0.62858 0.64579 0.65947 0.67750 0.69371 0.72244 0.75897 0.76387 0.77498 0.79560 0.79624 0.80834 0.82345 0.84522 0.85214 0.86179 0.87819 0.89165 0.89928 0.91866 0.92713 0.93889 0.95129 0.96708 0.98076 1.00193 1.01343 1.02727 1.02894 1.04374 1.05381 1.06837 1.08089 1.09957 1.10844 1.11678 1.13355 1.14820 1.18207 1.19380 1.19634 1.23591 1.26383 1.26585 1.28190 1.32362 1.39855 1.50413 1.54428 1.56605 1.67149 1.70418 1.71195 1.74983 1.77939 22.31306 22.39746 22.44975 22.50449 22.53596 22.56226 22.59548 22.60155 22.62297 22.65644 22.66723 22.69462 31.50436 41.43373 41.49140 41.51964 41.53762 41.54663 41.57034 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 33 34 O O O O O O N 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 -0.266689 -0.419229 -0.294289 -0.381807 -0.214467 -0.487352 -0.157663 -0.154057 -0.492374 -0.512716 -0.411640 -0.529743 0.166883 0.169108 0.055364 0.343594 0.138457 -0.417663 -0.438013 0.263715 0.296179 0.248084 0.273385 0.236083 0.241709 0.234347 0.272821 0.273337 0.405245 0.260625 0.240679 0.247725 0.400962 0.409401 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 17 18 19 O O O O O O N C C C C C C C C C C C C -0.266689 -0.013985 -0.294289 0.019156 -0.214467 -0.077951 -0.157663 0.109657 0.051889 -0.003247 0.064417 0.016415 0.166883 0.169108 0.055364 0.343594 0.138457 -0.157038 0.050391 0.00000 -1.75073714e+00 1.21643621e+00 -8.36311354e-01 1.81250870e+02 2.34799127e+00 1.61505321e+02 1.60975266e+01 -1.19420601e+01 1.15550617e+02 -14.6040 -10.9801 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