Gaussian 09 GINC-KIMIK2033 CBGUSER 000249754 EM64L-G09RevD.01 3-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 320.2358999999998 0 1 AuxInfo=1/0/N:23,19,20,17,14,15,11,12,16,21,18,13,10,9,22,8,7,5,4,6,2,3,1/E:(5,6)(7,8)(21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,20.1,21.1,22.1/rA:37SO1O1OO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:s1;s1;;;;s1;;s1;s7;s9;s9;s8;s11s13;s12s13;s10;s10;s16;s17;s18s19;s5s8;s4s6s18;s21;s7;s11;s12;s14;s15;s16;s17;s19;s20;s8;s23;s23;s23;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27062.inp" -scrdir="/scratch/" chk=000249754.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 000249754 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 32 16 16 16 16 16 14 14 12 12 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 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 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 0 0 0 0 0 0 2 2 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 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 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 R36 R37 R38 1 1 1 1 4 4 5 6 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 15 16 16 17 17 18 18 19 19 20 21 23 23 23 2 3 7 9 22 37 21 22 10 24 13 21 33 11 12 16 17 14 25 15 26 14 15 27 28 18 29 19 30 20 22 20 31 32 23 34 35 36 1.4477 1.4446 1.7331 1.7127 1.3796 0.9952 1.2098 1.2107 1.4154 1.0295 1.4202 1.4275 1.0243 1.4021 1.4021 1.4115 1.4118 1.3907 1.0972 1.3899 1.0977 1.409 1.4169 1.0972 1.0872 1.399 1.0915 1.3932 1.0972 1.3993 1.4844 1.3994 1.0914 1.0912 1.4998 1.0991 1.1053 1.099 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 7 22 1 1 10 13 13 21 1 1 11 7 7 16 9 9 14 9 9 15 8 8 14 11 11 13 12 12 13 10 10 18 10 10 19 16 16 20 17 17 20 18 18 19 5 5 8 4 4 6 21 21 21 34 34 35 1 1 1 1 1 1 4 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 3 7 9 7 9 9 37 10 24 24 21 33 33 11 12 12 16 17 17 14 25 25 15 26 26 14 15 15 13 27 27 13 28 28 18 29 29 19 30 30 20 22 22 20 31 31 19 32 32 8 23 23 6 18 18 34 35 36 35 36 36 121.3891 102.2166 109.9223 108.3445 109.6619 103.6231 112.0559 126.4028 118.2262 115.2337 126.2938 115.7997 117.9065 120.6173 119.845 119.5343 118.4372 121.9241 119.6361 120.8037 119.9967 119.1983 120.705 119.8437 119.4491 122.6417 117.2926 120.0655 119.4681 120.1265 120.4053 119.4185 119.7043 120.877 119.3549 121.0676 119.5771 119.817 120.7852 119.346 121.1766 117.5238 121.2994 120.9743 119.4461 119.5769 119.0275 120.0923 120.8785 122.005 124.6612 113.3338 118.9159 111.6654 129.4186 112.7907 109.7563 112.8161 106.5374 108.0211 106.5446 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 9 9 2 2 3 3 7 7 37 37 1 1 24 24 21 21 33 33 13 13 33 33 1 1 12 12 1 1 11 11 7 7 17 17 7 7 16 16 9 9 25 25 9 9 26 26 8 8 15 15 8 8 14 14 10 10 29 29 10 10 30 30 16 16 22 22 16 16 20 20 17 17 31 31 5 5 5 8 8 8 1 1 1 1 1 1 1 1 1 1 1 1 4 4 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 21 21 21 21 21 21 7 7 7 7 7 7 9 9 9 9 9 9 22 22 10 10 10 10 13 13 13 13 21 21 21 21 11 11 11 11 12 12 12 12 16 16 16 16 17 17 17 17 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 20 20 20 20 23 23 23 23 23 23 10 24 10 24 10 24 11 12 11 12 11 12 6 18 16 17 16 17 14 15 14 15 5 23 5 23 14 25 14 25 15 26 15 26 18 29 18 29 19 30 19 30 13 27 13 27 13 28 13 28 11 27 11 27 12 28 12 28 20 22 20 22 20 31 20 31 19 32 19 32 4 6 4 6 18 32 18 32 34 35 36 34 35 36 -167.1755 8.3448 -37.8861 137.6342 78.5439 -105.9358 161.3944 -17.9275 25.5212 -153.8006 -89.9771 90.701 -0.3049 179.7833 -163.8763 15.5261 20.4868 -160.1108 0.1833 -179.9436 -179.8597 0.0134 -0.0519 179.9415 179.9919 -0.0147 179.9337 -0.4974 -0.7423 178.8265 -179.9652 0.5616 0.7055 -178.7677 178.3563 -1.4308 -1.0602 179.1527 -178.0748 4.5601 1.3206 -176.0444 0.2394 -179.8668 -179.3329 0.561 -0.169 -179.9957 179.3063 -0.5204 -179.8269 0.2795 0.3034 -179.5901 179.785 -0.3904 -0.3385 179.4861 0.074 -179.7639 179.8643 0.0264 -0.5948 -179.9954 176.8083 -2.5923 0.6524 -179.8168 -179.5158 0.0151 -178.383 1.7169 1.7792 -178.1209 -0.3895 -179.9165 179.0104 -0.5167 118.4996 -0.1182 -118.7613 -61.4935 179.8887 61.2456 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 193 222 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 37 37 37 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= 14535 NPrTT= 74444 LenC2= 11868 LenP2D= 36728. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 4.96D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 Using GEDIIS/GDIIS optimizer. local minimum Step number 47 out of a maximum of 193 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00002 0.00236 0.00389 0.00722 0.00913 0.01022 0.01330 0.01373 0.01433 0.01772 0.01803 0.01901 0.01922 0.01959 0.01965 0.02028 0.02054 0.02077 0.02086 0.02104 0.02120 0.02145 0.02149 0.02162 0.02175 0.02304 0.02403 0.02480 0.03548 0.05877 0.06567 0.07251 0.08030 0.08873 0.10808 0.12339 0.13847 0.14186 0.15385 0.15694 0.15925 0.15942 0.15996 0.16006 0.16009 0.16025 0.16037 0.16072 0.16300 0.16382 0.17207 0.18628 0.19722 0.20672 0.21261 0.21944 0.22275 0.23034 0.23363 0.23690 0.23742 0.24110 0.24698 0.25069 0.25449 0.25813 0.26065 0.27276 0.32902 0.33304 0.33759 0.33869 0.33938 0.33976 0.34057 0.34098 0.34412 0.34642 0.34665 0.34705 0.35136 0.37797 0.39814 0.40655 0.41230 0.41919 0.42140 0.42542 0.43067 0.44134 0.44400 0.44949 0.45395 0.45775 0.45970 0.46207 0.46966 0.47651 0.48614 0.49454 0.50349 0.56047 0.87619 0.97281 1.00035 RFO step: Lambda=-5.56720073D-07. 1 2 3 0.00257534 0.00000329 0.00000000 0.00000213 0.00000040 0.00000040 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 R36 R37 R38 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 3.06838 3.06394 3.67611 3.55961 2.65154 1.87952 2.38825 2.37249 2.68431 1.95731 2.68072 2.65267 1.93205 2.65476 2.65782 2.68047 2.69532 2.66353 2.06838 2.65611 2.06861 2.69103 2.69304 2.06161 2.07280 2.67523 2.07279 2.66358 2.06670 2.68072 2.81176 2.67028 2.06898 2.06547 2.88299 2.08583 2.08479 2.08580 2.16074 1.80126 1.88384 1.83803 1.87944 1.88454 1.89833 2.03415 1.81416 2.00843 2.24444 2.01486 2.02389 2.07511 2.05860 2.14947 2.12345 2.07250 2.08651 2.07383 2.10184 2.10730 2.05667 2.10405 2.12198 2.14352 2.04443 2.09521 2.08590 2.11436 2.08292 2.10521 2.08265 2.09531 2.09585 2.11615 2.07108 2.09133 2.07409 2.11772 2.09925 2.05326 2.13056 2.10810 2.08406 2.09080 2.08453 2.08289 2.11576 2.15213 2.13075 2.00029 2.12217 1.96592 2.19510 1.99361 1.89958 1.90153 1.89865 1.89771 1.86883 2.99189 0.76227 -1.00408 3.04948 1.00009 -1.22953 2.84147 -0.29748 0.47128 -2.66767 -1.50540 1.63884 -0.00109 -3.14132 -1.99817 1.18443 0.13261 -2.96798 0.00745 3.14101 -3.13350 0.00006 0.00329 -3.13342 -3.13895 0.00753 3.13596 -0.02781 -0.00842 3.11100 -3.14137 0.03306 0.00298 -3.10577 -3.06772 0.05819 0.03255 -3.12473 3.10162 -0.02910 0.00014 -3.13057 0.00405 -3.14094 -3.11530 0.02290 0.00672 -3.13024 3.11512 -0.02184 3.13864 0.00039 0.00532 -3.13294 3.13851 -0.00774 -0.01089 3.12604 -0.04057 3.11768 3.11631 -0.00863 -0.02526 3.13908 3.10518 -0.01366 0.01558 -3.13078 3.13976 -0.00661 3.13680 -0.00336 0.01218 -3.12798 0.01744 -3.11929 3.13620 -0.00053 3.07914 0.95375 -1.07842 -0.06727 -2.19266 2.05836 -0.00012 0.00023 0.00005 -0.00002 0.00000 -0.00001 -0.00017 0.00002 0.00003 0.00001 -0.00006 -0.00002 0.00007 0.00005 -0.00003 0.00007 -0.00004 -0.00001 0.00000 0.00001 0.00000 0.00003 -0.00002 -0.00001 0.00000 0.00002 0.00000 -0.00003 0.00000 0.00001 -0.00002 0.00002 0.00000 0.00000 -0.00011 -0.00001 -0.00005 0.00009 0.00002 -0.00001 0.00002 0.00002 -0.00003 -0.00003 0.00000 0.00000 0.00002 -0.00002 -0.00001 0.00004 -0.00003 -0.00002 0.00001 0.00001 0.00002 -0.00003 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00003 -0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00002 0.00011 0.00015 -0.00026 -0.00001 0.00001 0.00001 -0.00013 -0.00002 -0.00003 0.00010 0.00004 0.00005 -0.00001 -0.00001 0.00001 0.00002 -0.00002 -0.00002 0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00003 -0.00001 -0.00001 0.00001 -0.00001 -0.00003 -0.00001 -0.00003 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00002 0.00001 -0.00002 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00003 0.00000 -0.00003 0.00003 0.00001 -0.00003 -0.00010 0.00001 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-0.00056 -0.00094 -0.00080 -0.00118 -0.00069 -0.00107 -0.00001 0.00005 -0.00070 0.00028 -0.00070 0.00028 -0.00133 -0.00168 -0.00120 -0.00155 0.00018 -0.00015 0.00006 -0.00027 0.00024 -0.00055 0.00064 -0.00015 -0.00002 0.00003 -0.00042 -0.00037 0.00027 0.00093 -0.00072 -0.00006 -0.00030 -0.00053 0.00067 0.00043 -0.00057 -0.00078 0.00023 0.00001 0.00014 0.00021 0.00009 0.00016 -0.00005 0.00017 0.00031 0.00053 0.00024 0.00017 -0.00010 -0.00017 0.00025 0.00058 -0.00039 -0.00007 -0.00014 -0.00015 0.00010 0.00009 0.00028 0.00007 -0.00006 -0.00027 -0.00039 -0.00033 -0.00006 0.00000 -0.00034 -0.00012 -0.00033 -0.00011 0.00051 0.00017 -0.00042 0.00084 0.00050 -0.00010 3.06833 3.06427 3.67584 3.55952 2.65153 1.87950 2.38800 2.37249 2.68440 1.95732 2.68054 2.65280 1.93217 2.65486 2.65773 2.68059 2.69526 2.66351 2.06837 2.65613 2.06859 2.69108 2.69299 2.06158 2.07281 2.67528 2.07279 2.66349 2.06672 2.68071 2.81169 2.67032 2.06898 2.06546 2.88281 2.08579 2.08462 2.08605 2.16104 1.80108 1.88397 1.83806 1.87913 1.88455 1.89834 2.03417 1.81424 2.00829 2.24440 2.01509 2.02369 2.07490 2.05875 2.14954 2.12339 2.07250 2.08654 2.07376 2.10183 2.10736 2.05664 2.10409 2.12197 2.14357 2.04441 2.09518 2.08594 2.11427 2.08297 2.10525 2.08269 2.09523 2.09586 2.11620 2.07103 2.09129 2.07406 2.11778 2.09918 2.05331 2.13056 2.10816 2.08408 2.09072 2.08454 2.08305 2.11558 2.15241 2.13152 1.99924 2.12211 1.96593 2.19514 1.99257 1.89973 1.90138 1.89937 1.89762 1.86933 2.99022 0.76071 -1.00548 3.04819 0.99835 -1.23116 2.84091 -0.29842 0.47048 -2.66885 -1.50609 1.63777 -0.00110 -3.14128 -1.99888 1.18470 0.13191 -2.96770 0.00612 3.13933 -3.13470 -0.00150 0.00347 -3.13357 -3.13889 0.00725 3.13620 -0.02836 -0.00778 3.11085 -3.14139 0.03309 0.00257 -3.10614 -3.06745 0.05911 0.03182 -3.12480 3.10132 -0.02963 0.00081 -3.13014 0.00348 3.14146 -3.11507 0.02291 0.00686 -3.13003 3.11521 -0.02168 3.13860 0.00056 0.00563 -3.13241 3.13875 -0.00757 -0.01098 3.12588 -0.04032 3.11825 3.11592 -0.00869 -0.02540 3.13893 3.10528 -0.01357 0.01586 -3.13071 3.13970 -0.00688 3.13641 -0.00370 0.01213 -3.12798 0.01710 -3.11941 3.13587 -0.00064 3.07965 0.95392 -1.07884 -0.06643 -2.19216 2.05826 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000259 0.000041 0.008128 0.002575 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.378455e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 1 1 4 4 5 6 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 15 16 16 17 17 18 18 19 19 20 21 23 23 23 2 3 7 9 22 37 21 22 10 24 13 21 33 11 12 16 17 14 25 15 26 14 15 27 28 18 29 19 30 20 22 20 31 32 23 34 35 36 1.6237 1.6214 1.9453 1.8837 1.4031 0.9946 1.2638 1.2555 1.4205 1.0358 1.4186 1.4037 1.0224 1.4048 1.4065 1.4184 1.4263 1.4095 1.0945 1.4056 1.0947 1.424 1.4251 1.091 1.0969 1.4157 1.0969 1.4095 1.0937 1.4186 1.4879 1.4131 1.0949 1.093 1.5256 1.1038 1.1032 1.1038 -DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001 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 2 2 2 3 3 7 22 1 1 10 13 13 21 1 1 11 7 7 16 9 9 14 9 9 15 8 8 14 11 11 13 12 12 13 10 10 18 10 10 19 16 16 20 17 17 20 18 18 19 5 5 8 4 4 6 21 21 21 34 34 35 1 1 1 1 1 1 4 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 3 7 9 7 9 9 37 10 24 24 21 33 33 11 12 12 16 17 17 14 25 25 15 26 26 14 15 15 13 27 27 13 28 28 18 29 29 19 30 30 20 22 22 20 31 31 19 32 32 8 23 23 6 18 18 34 35 36 35 36 36 123.8013 103.2044 107.936 105.3112 107.6839 107.976 108.7663 116.5483 103.9435 115.0746 128.5968 115.4427 115.9605 118.8948 117.9492 123.1558 121.6648 118.7457 119.5482 118.822 120.4264 120.7392 117.8388 120.5529 121.5807 122.8145 117.1371 120.0468 119.5134 121.1439 119.3424 120.6199 119.3269 120.0527 120.0834 121.2465 118.6642 119.8243 118.8363 121.3363 120.2779 117.6429 122.072 120.785 119.408 119.7942 119.4345 119.3409 121.224 123.3081 122.083 114.6083 121.5912 112.6389 125.7698 114.2254 108.8381 108.9496 108.7844 108.731 107.0761 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 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 2 2 3 3 9 9 2 2 3 3 7 7 37 37 1 1 24 24 21 21 33 33 13 13 33 33 1 1 12 12 1 1 11 11 7 7 17 17 7 7 16 16 9 9 25 25 9 9 26 26 8 8 15 15 8 8 14 14 10 10 29 29 10 10 30 30 16 16 22 22 16 16 20 20 17 17 31 31 5 5 5 8 8 1 1 1 1 1 1 1 1 1 1 1 1 4 4 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 21 21 21 21 21 7 7 7 7 7 7 9 9 9 9 9 9 22 22 10 10 10 10 13 13 13 13 21 21 21 21 11 11 11 11 12 12 12 12 16 16 16 16 17 17 17 17 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 20 20 20 20 23 23 23 23 23 10 24 10 24 10 24 11 12 11 12 11 12 6 18 16 17 16 17 14 15 14 15 5 23 5 23 14 25 14 25 15 26 15 26 18 29 18 29 19 30 19 30 13 27 13 27 13 28 13 28 11 27 11 27 12 28 12 28 20 22 20 22 20 31 20 31 19 32 19 32 4 6 4 6 18 32 18 32 34 35 36 34 35 171.4225 43.6748 -57.5298 174.7225 57.3007 -70.447 162.8043 -17.0444 27.0025 -152.8463 -86.2528 93.8985 -0.0626 -179.9846 -114.4868 67.8626 7.5979 -170.0527 0.427 179.9665 -179.5361 0.0033 0.1885 -179.5318 -179.8485 0.4312 179.6775 -1.5932 -0.4822 178.2471 -179.9872 1.8941 0.171 -177.9477 -175.7673 3.3338 1.8648 -179.0341 177.7096 -1.6673 0.0082 -179.3687 0.2319 180.0371 -178.4934 1.3119 0.3851 -179.3496 178.4834 -1.2514 179.8311 0.0223 0.3046 -179.5042 179.8234 -0.4438 -0.6237 179.1091 -2.3246 178.6298 178.5512 -0.4944 -1.4471 179.8561 177.9139 -0.7829 0.8926 -179.3807 179.8949 -0.3785 179.7254 -0.1927 0.698 -179.22 0.999 -178.7223 179.6908 -0.0305 176.4217 54.6459 -61.7888 -3.8542 -125.63 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 320.2358999999998 AuxInfo=1/0/N:23,19,20,17,14,15,11,12,16,21,18,13,10,9,22,8,7,5,4,6,2,3,1/E:(5,6)(7,8)(21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,20.1,21.1,22.1/rA:37SO1O1OO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:s1;s1;;;;s1;;s1;s7;s9;s9;s8;s11s13;s12s13;s10;s10;s16;s17;s18s19;s5s8;s4s6s18;s21;s7;s11;s12;s14;s15;s16;s17;s19;s20;s8;s23;s23;s23;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.447706 0.000000 1.444557 2.522120 0.000000 7.589854 8.531795 7.785340 0.000000 6.801647 7.766629 7.023682 9.787723 0.000000 6.889193 7.529610 7.460698 2.232513 9.799360 0.000000 1.733103 2.482208 2.581916 6.053145 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2.484470 4.319004 1.487918 3.825603 2.543186 7.637564 0.000000 8.497161 9.208018 9.046863 9.265277 2.443952 8.542722 9.274085 2.466072 6.617573 9.034404 5.966041 6.188329 3.844257 4.570395 4.854245 8.614726 9.582625 8.810997 9.719275 9.362591 1.525615 8.743914 0.000000 2.414144 2.791782 3.669751 6.286278 7.976601 4.989637 1.035764 6.858939 3.274545 2.082694 4.208521 3.698269 5.561976 5.281158 4.878725 2.621709 3.351709 4.023638 4.526815 4.803754 7.908552 4.984581 9.210359 0.000000 2.954975 4.444875 2.705876 6.447796 4.701581 6.200346 3.807176 4.670667 2.174634 3.510646 1.094542 3.455823 3.447164 2.182138 3.926018 4.089207 3.475474 4.595503 4.024777 4.564523 5.169359 5.679630 6.692396 4.426417 0.000000 2.936040 2.602638 4.373517 8.333871 6.426826 6.809697 3.928624 4.612530 2.177533 4.800982 3.456519 1.094660 3.460563 3.948265 2.187554 5.121908 5.835689 6.363194 6.926199 7.169575 5.942823 7.055266 7.037205 3.540329 4.346715 0.000000 5.025771 6.230433 5.139895 6.799452 2.168357 6.501840 5.825738 2.738035 3.422400 5.424538 2.183428 3.944934 2.177298 1.090957 3.451503 5.418206 5.621556 5.646486 5.802006 5.828660 2.769202 6.200750 4.283616 6.145002 2.533265 5.039098 0.000000 4.995532 5.058304 6.166307 8.615605 4.896760 7.090271 5.892292 2.640084 3.405532 6.328314 3.928778 2.165405 2.190819 3.461720 1.096881 6.230809 7.312622 7.159792 8.086285 8.034212 4.040796 7.485561 4.815441 5.526647 5.022750 2.516266 4.356390 0.000000 4.148080 4.992555 5.121908 4.036667 7.157435 2.543949 2.747219 6.377076 4.070193 2.197551 4.395427 4.456397 5.345853 5.033528 5.084138 1.096874 3.462114 2.167244 3.923372 3.441572 7.174367 2.656081 8.387190 2.457026 4.606291 4.713053 5.642912 5.726563 0.000000 3.244176 4.574350 2.559543 6.126148 8.118344 6.202208 2.652722 7.983669 4.349879 2.176026 4.324979 5.625723 6.664539 5.615100 6.660979 3.441613 1.093652 3.925079 2.187723 3.451198 8.591730 5.411946 10.095810 3.670223 3.608928 5.983948 6.002467 7.659311 4.359868 0.000000 5.413992 6.898294 4.727603 4.841024 8.140611 5.850037 4.615409 8.612655 5.917439 3.443551 5.373132 7.198588 7.520042 6.298328 7.906906 3.921694 2.168161 3.438256 1.094857 2.175521 8.870161 4.714332 10.323255 5.481213 4.501293 7.787589 6.292601 8.940471 5.018207 2.515983 0.000000 6.499225 7.938946 6.351752 2.418976 7.757800 4.015936 5.354232 8.292440 6.503937 3.935231 5.899876 7.513284 7.445846 6.430799 7.933363 3.442360 3.449440 2.174057 2.189207 1.093000 8.425876 2.761461 9.711394 5.877683 5.338804 8.161056 6.332970 8.846272 4.332181 4.364023 2.523715 0.000000 6.555661 7.000911 7.406724 8.695819 3.221940 7.505522 7.400237 1.022399 4.705536 7.460825 4.522335 3.934387 2.074567 3.377704 2.531440 7.162109 8.244556 7.723769 8.699288 8.473599 2.066948 7.834034 2.530213 7.192525 5.503858 4.641286 3.742937 2.294874 6.780461 8.697803 9.454050 9.072589 0.000000 8.636866 9.172375 9.351882 9.692152 3.366404 8.719896 9.414348 2.578330 6.759113 9.300186 6.324470 6.106919 3.987962 4.991466 4.711185 8.855069 9.985241 9.172024 10.228012 9.855950 2.219854 9.060925 1.103776 9.237118 7.169705 6.828933 4.926212 4.425773 8.500393 10.502052 10.909607 10.273167 2.189286 0.000000 9.098929 9.901891 9.637001 8.960611 2.731539 8.361493 9.693559 3.217849 7.239196 9.316115 6.508123 6.882945 4.523779 5.114925 5.582691 8.758615 9.843521 8.797066 9.838083 9.344280 2.152098 8.572323 1.103224 9.628150 7.162956 7.753906 4.707899 5.579785 8.535350 10.443487 10.432310 9.582839 3.340853 1.794338 0.000000 9.055016 9.763268 9.476431 10.134766 2.776539 9.530423 9.984347 3.171873 7.194210 9.766833 6.479617 6.821854 4.479177 5.091875 5.517342 9.449965 10.218966 9.641041 10.355034 10.089152 2.153933 9.655941 1.103755 9.984953 7.139582 7.677924 4.706137 5.498020 9.290923 10.655344 10.882299 10.422036 3.271224 1.794172 1.774966 0.000000 8.216679 9.395577 8.645548 0.994600 8.088019 2.384211 6.912171 8.374352 7.763921 5.693359 7.321922 8.270412 7.908340 7.393188 8.333678 4.436374 6.000132 3.260382 5.185965 3.773705 8.462047 1.963654 9.383709 6.942624 7.227419 8.849130 7.337340 8.947717 4.575996 7.080253 5.832177 3.382163 8.919582 9.769236 8.986976 10.291834 0.000000 0.2414378 0.1594395 0.1120102 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= 248 248 251 251 251 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 14535 NPrTT= 74444 LenC2= 12138 LenP2D= 37457. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 5.94D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 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= 254 254 254 254 254 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1461.32663229048 -1461.14802832281 0.178603967671 -1461.81954111313 -0.671512790319 -1461.88928549050 -0.069744377378 -1462.05894610390 -0.169660613398 -1462.06988658650 -0.010940482593 -1462.07197944006 -0.002092853566 -1462.07234080287 -0.000361362806 -1462.07237545193 -0.000034649058 -1462.07237767516 -0.000002223235 -1462.07215803426 0.000219640904 -1462.07215864364 -0.000000609381 -1462.07215849729 0.000000146343 -1462.07215872815 -0.000000230856 -1462.07215874155 -0.000000013402 -1462.07215874218 -0.000000000623 -1462.07215874215 0.000000000022 -1462.07215874229 -0.000000000132 -1462.07215874 18 1.458202176412e+03 -7.427963059781e+03 2.509464885345e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=640284348. IVT= 234084 IEndB= 234084 NGot= 939524096 MDV= 308756697 LenX= 308756697 LenY= 308685500 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= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.49596844e+00 1.30368174e+00 9.76459513e-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 35 36 37 16 8 8 8 8 8 7 7 6 6 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 0.010543063 0.104988146 0.042902679 -0.003923704 -0.130578467 0.126900398 -0.043655384 -0.038003953 -0.174991037 -0.007820967 0.017947576 -0.024160948 -0.027195576 0.016873746 -0.066929461 -0.000279397 -0.008413497 0.071510285 -0.033697298 0.031966360 0.014850598 -0.000923061 0.001319145 -0.004339903 0.058235331 0.028386308 -0.001648139 0.005703837 -0.006143376 0.005463172 -0.012387810 -0.001113663 -0.009683800 -0.006826088 -0.009473596 0.015518051 0.016001980 0.006121036 0.006237798 0.003165995 0.007505048 -0.012623787 0.000479536 0.002070245 -0.004422060 0.003360563 -0.007036419 0.002607890 0.005186680 -0.009642848 -0.008374327 -0.005725804 0.006433885 0.010898121 -0.001576437 0.006326612 -0.008029065 -0.002503898 0.007808482 -0.012408257 0.016254251 -0.022533033 0.066371591 0.002320216 0.001491088 -0.049174682 0.017550891 0.010905608 -0.003184920 0.008281878 -0.006942704 -0.004199089 0.001019502 -0.001003392 0.001175434 -0.000653127 0.000024232 -0.001916431 -0.001025056 -0.002994858 0.005348103 0.003782804 -0.000235083 0.004384731 0.000283012 0.000934695 0.003227446 -0.001815361 0.001931322 0.003083276 0.000122481 -0.000337964 -0.002599014 -0.000535304 0.000779875 0.000823127 0.000763180 0.001360638 -0.002021376 -0.002189791 0.000635504 0.004755477 -0.003397512 -0.001986816 0.000347723 0.000676979 -0.004726724 0.002266288 0.002399393 -0.004643159 0.002034108 0.174991037 0.031316080 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1462.15174046574 -1462.15180773991 -0.000067274172 -1462.15179858461 0.000009155298 -1462.15180843917 -0.000009854557 -1462.15180879050 -0.000000351325 -1462.15180887937 -0.000000088879 -1462.15180888685 -0.000000007472 -1462.15180888720 -0.000000000353 -1462.15180888736 -0.000000000163 -1462.15180888734 0.000000000021 -1462.15180888735 -0.000000000008 -1462.15180889 11 1.456138943497e+03 -7.389538214597e+03 2.491850692816e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=640284348. IVT= 234084 IEndB= 234084 NGot= 939524096 MDV= 308756697 LenX= 308756697 LenY= 308685500 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= 35511 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.305283 -18.818806 -18.776468 -18.775869 -18.773510 -18.762836 -14.072856 -14.043566 -10.047096 -10.034939 -9.991519 -9.968683 -9.968499 -9.949991 -9.946671 -9.945814 -9.943581 -9.933280 -9.932984 -9.928720 -9.927055 -9.926557 -9.926250 -7.896519 -5.916580 -5.914181 -5.913936 -1.024040 -0.983676 -0.978180 -0.943039 -0.893390 -0.893256 -0.858813 -0.814580 -0.790774 -0.735462 -0.716789 -0.713976 -0.695768 -0.684622 -0.641950 -0.618777 -0.604574 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31.463808 31.495559 41.428898 41.436335 41.451841 41.518188 41.534197 191.644172 121.098106 29.116175 29.118522 29.118687 29.117203 29.117299 22.044662 22.046555 15.956808 15.958857 15.957182 15.956164 15.953152 15.954601 15.954623 15.954325 15.953987 15.954185 15.953461 15.954656 15.955327 15.954771 15.955066 18.407057 17.468367 17.475606 17.477418 2.506687 2.585057 2.452787 2.847251 2.804071 2.152901 1.880351 1.596659 1.612966 1.769018 1.623293 1.658935 1.760545 1.674203 2.257383 1.722364 1.549218 1.853346 1.601876 1.703463 1.697710 1.296402 1.450003 1.670429 1.456811 1.502172 2.061472 1.593356 1.682576 1.131751 1.341924 1.720856 2.012608 1.287736 1.498954 1.745994 1.796721 1.777151 1.068924 1.427488 2.170994 2.120110 1.215833 1.354852 1.373814 1.406104 1.614912 1.652401 1.661265 2.145945 2.077714 1.225332 1.987755 2.060941 2.216386 1.791254 2.449712 1.810886 2.302364 1.664663 2.633735 1.845052 2.258173 1.400454 2.372308 1.886823 2.295877 2.779743 2.117485 2.793293 1.322204 1.591095 1.301223 1.452923 1.801976 1.589594 1.298708 1.671007 1.529676 1.279565 1.391758 1.319371 1.816865 1.439054 1.601879 1.166233 1.868737 1.620831 1.644935 1.209849 1.792945 1.236538 1.424985 1.219953 1.508279 1.430431 1.585592 2.069323 1.530210 1.237617 1.542089 1.427159 1.486153 1.358034 1.528475 1.434377 1.414581 1.579203 1.649809 1.542082 1.588204 1.809204 1.714770 1.611938 1.650723 1.814293 1.917626 2.010528 1.994159 1.996511 1.731677 2.145386 1.978871 2.026724 1.833262 1.900484 1.838097 2.422946 1.878368 2.174229 1.996143 2.070518 1.930696 1.900382 1.933251 2.427311 1.843330 2.349980 2.333465 3.058959 1.966819 2.292626 2.287039 2.174617 2.587151 2.586488 2.570603 2.673766 2.435337 2.599032 2.679848 2.803992 2.235913 2.213324 2.556411 2.472030 2.297220 2.250336 2.709463 2.305060 2.482289 2.312376 2.481049 2.657016 2.618578 2.548345 2.670780 2.677248 2.667597 2.894920 2.814494 2.498822 2.713856 2.888546 2.758183 2.690710 2.762545 2.729473 2.845129 2.955330 2.858361 2.892582 2.943772 2.927280 2.937921 2.957198 2.984069 3.067715 2.946268 2.531138 3.022148 2.799988 2.851126 3.054203 2.830030 2.981142 2.696659 2.696094 2.520797 2.834411 2.863218 2.852765 3.088833 3.661815 3.677430 3.349814 4.539427 3.454256 4.586123 4.626096 4.942980 5.187053 13.884131 13.805922 13.882406 29.756171 57.411340 57.408048 57.405860 57.405945 57.409239 57.406552 57.407482 57.403002 57.386160 57.394342 57.391316 57.397615 57.397778 57.384049 57.381839 80.072373 80.069098 105.854566 105.853020 105.853681 105.846795 105.841403 495.421277 1.456138943497D+03 PT19776S Sat Feb 3 03:42:09 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 S O O O O O N N C C 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 1.167422 -0.564046 -0.536693 -0.444966 -0.205909 -0.229481 -0.807912 -0.472718 -0.142949 0.565550 -0.179725 -0.214954 0.514836 -0.330070 -0.437559 -0.573374 -0.360010 0.290525 -0.217906 -0.361506 0.245114 0.115823 -0.817306 0.358666 0.257845 0.277220 0.318564 0.239674 0.267201 0.302764 0.235867 0.279751 0.312591 0.247403 0.270094 0.247244 0.382930 0.00000 -18.76284 -14.07286 -14.04357 -10.04710 -10.03494 -9.99152 -9.96868 -9.96850 -9.94999 -9.94667 -9.94581 -9.94358 -9.93328 -9.93298 -9.92872 -9.92705 -9.92656 -9.92625 -7.89652 -5.91658 -5.91418 -5.91394 -1.02404 -0.98368 -0.97818 -0.94304 -0.89339 -0.89326 -0.85881 -0.81458 -0.79077 -0.73546 -0.71679 -0.71398 -0.69577 -0.68462 -0.64195 -0.61878 -0.60457 -0.58414 -0.56821 -0.54896 -0.54409 -0.52074 -0.50396 -0.48911 -0.45890 -0.45794 -0.45143 -0.43775 -0.43354 -0.42951 -0.42695 -0.42342 -0.41290 -0.41114 -0.40798 -0.40199 -0.39780 -0.39553 -0.38285 -0.37497 -0.36894 -0.35330 -0.35090 -0.34729 -0.34408 -0.34266 -0.32613 -0.30275 -0.28684 -0.28398 -0.26812 -0.26399 -0.25473 -0.25344 -0.25098 -0.24704 -0.24306 -0.23125 -0.22885 -0.21284 -0.11799 -0.09898 -0.09029 -0.07335 -0.05618 -0.04397 -0.02029 -0.00533 -0.00146 0.01362 0.02352 0.03190 0.05479 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1.19652 1.26159 1.28360 1.30729 1.33630 1.37711 1.40219 1.44781 1.45671 1.46420 1.56579 1.57631 1.66017 1.71077 5.06724 5.08393 5.12554 7.40051 22.24397 22.25960 22.38337 22.46660 22.51732 22.53490 22.54812 22.57433 22.58808 22.59763 22.63729 22.67997 22.68839 22.74660 22.75630 31.46381 31.49556 41.42890 41.43633 41.45184 41.51819 41.53420 191.64417 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 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-0.422285 -0.507781 -0.320957 0.288364 -0.200430 -0.342382 0.232392 0.116024 -0.777676 0.292367 0.282325 0.288627 0.321885 0.234432 0.269362 0.294308 0.239399 0.278246 0.309695 0.215849 0.265074 0.263996 0.386172 0.00000 1.96135093e+00 1.92996341e+00 1.07765949e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.9853 4.9055 2.7391 7.5113 -114.4969 -160.8081 -139.9985 -9.3023 21.7590 -3.3024 23.9376 -22.3736 -1.5640 -9.3023 21.7590 -3.3024 199.2290 255.1390 -1.1180 14.1898 63.9900 58.7321 -0.2330 0.2011 3.6770 19.1725 -6319.5241 -4180.5992 -1054.0024 170.5595 202.1100 -321.9684 147.5978 -20.7558 -39.6316 -1843.9898 -1333.5316 -1006.3728 76.8463 -16.4159 -26.4618 0 -1462.1518089 4.242E-9 6.309E-5 17.7970136,-16.634218,-1.1627955,-6.9160546,16.1772574,-2.4552356 C01 [X(C15H14N2O5S1)] 1.9613509 1.9299634 1.0776595 @ 0.000099368 -0.000123073 0.000274874 -0.000009105 0.000093663 -0.000065556 -0.000027769 -0.000013912 -0.000225036 -0.000001156 0.000011821 0.000008062 0.000050104 -0.000046891 0.000151562 0.000004506 0.000009738 0.000022865 -0.000036795 -0.000015652 0.000021525 0.000003576 -0.000031421 0.000038659 0.000021169 -0.000067893 0.000034655 0.000077907 -0.000004989 -0.000084395 -0.000044563 0.000084743 -0.000037624 -0.000025574 0.000001364 -0.000017532 0.000042215 0.000086003 0.000035470 -0.000011948 -0.000015321 -0.000015238 0.000017170 -0.000008252 -0.000031491 -0.000059231 0.000017525 0.000057832 -0.000022143 0.000007885 0.000028561 -0.000012680 0.000036775 0.000036637 0.000000154 -0.000041648 0.000011310 0.000021092 0.000025976 0.000010075 -0.000030531 0.000079543 -0.000291047 -0.000006302 -0.000031933 -0.000038429 -0.000081583 0.000149015 0.000156095 -0.000011225 0.000012598 0.000016667 0.000010193 -0.000008582 -0.000001417 -0.000003175 0.000012851 0.000002523 -0.000002538 -0.000021266 -0.000001737 0.000016986 0.000005955 -0.000005693 0.000017966 0.000011124 -0.000006027 0.000002446 -0.000005282 0.000001470 -0.000007566 -0.000001040 0.000004851 -0.000004848 -0.000014875 -0.000013615 0.000051617 0.000029055 0.000049888 -0.000054324 -0.000094272 -0.000027973 -0.000033602 -0.000053808 -0.000035586 0.000050708 -0.000068203 -0.000062139 -0.000000518 -0.000007320 -0.000003046 320.2358999999998 AuxInfo=1/0/N:23,19,20,17,14,15,11,12,16,21,18,13,10,9,22,8,7,5,4,6,2,3,1/E:(5,6)(7,8)(21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,20.1,21.1,22.1/rA:37SO1O1OO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:s1;s1;;;;s1;;s1;s7;s9;s9;s8;s11s13;s12s13;s10;s10;s16;s17;s18s19;s5s8;s4s6s18;s21;s7;s11;s12;s14;s15;s16;s17;s19;s20;s8;s23;s23;s23;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000249754 EM64L-G09RevD.01 3-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C15H14N2O5S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 320.2358999999998 0 1 AuxInfo=1/0/N:23,19,20,17,14,15,11,12,16,21,18,13,10,9,22,8,7,5,4,6,2,3,1/E:(5,6)(7,8)(21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,20.1,21.1,22.1/rA:37SO1O1OO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:s1;s1;;;;s1;;s1;s7;s9;s9;s8;s11s13;s12s13;s10;s10;s16;s17;s18s19;s5s8;s4s6s18;s21;s7;s11;s12;s14;s15;s16;s17;s19;s20;s8;s23;s23;s23;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29053.inp" -scrdir="/scratch/" chk=000249754-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 000249754 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 32 16 16 16 16 16 14 14 12 12 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 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 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 0 0 0 0 0 0 2 2 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 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 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| 0.000327 0.000069 0.118291 0.028306 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.511953e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1979.3967170834 266 620 266 87 87 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 37 37 37 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 0 0 0 320.2358999999998 AuxInfo=1/0/N:23,19,20,17,14,15,11,12,16,21,18,13,10,9,22,8,7,5,4,6,2,3,1/E:(5,6)(7,8)(21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,20.1,21.1,22.1/rA:37SO1O1OO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:s1;s1;;;;s1;;s1;s7;s9;s9;s8;s11s13;s12s13;s10;s10;s16;s17;s18s19;s5s8;s4s6s18;s21;s7;s11;s12;s14;s15;s16;s17;s19;s20;s8;s23;s23;s23;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.623716 0.000000 1.621366 2.862591 0.000000 7.446401 8.691902 7.773509 0.000000 7.048143 8.090475 7.278959 7.772827 0.000000 6.557736 7.496983 7.350060 2.321772 7.471854 0.000000 1.945314 2.804234 2.842324 6.147554 7.801404 5.218892 0.000000 6.088774 6.747397 6.780751 8.083118 2.348637 7.108319 6.938713 0.000000 1.883667 2.840499 2.834165 7.102471 5.287957 6.115722 3.097452 4.205447 0.000000 2.876127 4.098173 3.313106 4.861614 7.369317 4.305703 1.420477 6.874934 3.515724 0.000000 2.842382 4.111986 3.137896 6.637327 4.248598 6.036750 3.826584 3.766448 1.404840 3.745991 0.000000 2.830143 3.085321 4.069239 7.737881 5.383022 6.396596 3.893561 3.726109 1.406456 4.484654 2.472437 0.000000 4.671921 5.395197 5.394706 7.485335 2.983169 6.484784 5.584916 1.418578 2.788270 5.605587 2.447864 2.459051 0.000000 4.157502 5.246404 4.522731 6.839884 2.891568 6.222611 5.051293 2.495938 2.422677 4.859075 1.409477 2.854145 1.424033 0.000000 4.138452 4.477741 5.201271 7.911364 4.385460 6.572494 5.095376 2.426408 2.408322 5.442787 2.831948 1.405553 1.425094 2.467997 0.000000 3.928857 5.040123 4.578754 3.702187 7.101252 2.888204 2.478941 6.620383 4.032599 1.418446 4.138154 4.744435 5.520165 4.923968 5.439432 0.000000 3.436260 4.834092 3.158090 5.055637 7.649042 5.133468 2.449655 7.533755 4.202359 1.426300 4.095462 5.408659 6.274565 5.261206 6.330452 2.457998 0.000000 5.114078 6.365783 5.478583 2.406227 7.163549 2.444167 3.764920 7.093605 5.060693 2.455447 4.816767 5.847302 6.148812 5.412137 6.343541 1.415670 2.831780 0.000000 4.729345 6.190932 4.346781 4.195824 7.666277 4.887621 3.740107 7.914174 5.168108 2.453716 4.745331 6.369308 6.797004 5.682415 7.089174 2.826842 1.409505 2.445249 0.000000 5.446269 6.859673 5.385567 2.782854 7.442512 3.712434 4.261496 7.724503 5.553985 2.842356 5.087353 6.575759 6.755683 5.768348 7.111458 2.457961 2.454018 1.418578 1.413053 0.000000 7.090453 7.921942 7.566122 8.215459 1.263809 7.562071 7.885677 1.403735 5.229788 7.621752 4.473180 4.990441 2.543096 3.067625 3.776715 7.301902 8.109214 7.533381 8.278062 8.016967 0.000000 6.310012 7.448958 6.841830 1.403134 7.347355 1.255469 4.961649 7.288513 5.994590 3.796577 5.733305 6.542287 6.570053 6.037053 6.808886 2.484469 4.319004 1.487918 3.825602 2.543186 7.637564 0.000000 8.497161 9.208018 9.046864 9.265278 2.443953 8.542722 9.274085 2.466072 6.617573 9.034405 5.966041 6.188328 3.844257 4.570396 4.854245 8.614726 9.582626 8.810998 9.719275 9.362591 1.525614 8.743914 0.000000 2.414144 2.791782 3.669750 6.286279 7.976601 4.989637 1.035764 6.858939 3.274545 2.082694 4.208521 3.698269 5.561976 5.281158 4.878724 2.621710 3.351709 4.023638 4.526815 4.803754 7.908552 4.984581 9.210359 0.000000 2.954975 4.444875 2.705876 6.447797 4.701581 6.200346 3.807176 4.670667 2.174633 3.510647 1.094541 3.455823 3.447164 2.182137 3.926017 4.089208 3.475474 4.595504 4.024778 4.564524 5.169359 5.679630 6.692397 4.426417 0.000000 2.936040 2.602638 4.373517 8.333872 6.426827 6.809697 3.928624 4.612530 2.177534 4.800983 3.456520 1.094661 3.460563 3.948265 2.187554 5.121909 5.835690 6.363194 6.926199 7.169575 5.942824 7.055267 7.037205 3.540329 4.346715 0.000000 5.025772 6.230433 5.139895 6.799451 2.168357 6.501839 5.825738 2.738035 3.422399 5.424538 2.183427 3.944934 2.177298 1.090956 3.451503 5.418205 5.621556 5.646485 5.802006 5.828660 2.769202 6.200750 4.283616 6.145001 2.533265 5.039098 0.000000 4.995532 5.058304 6.166308 8.615605 4.896760 7.090270 5.892292 2.640084 3.405531 6.328314 3.928778 2.165404 2.190818 3.461720 1.096881 6.230809 7.312622 7.159792 8.086284 8.034212 4.040796 7.485560 4.815441 5.526647 5.022750 2.516266 4.356389 0.000000 4.148081 4.992555 5.121908 4.036667 7.157436 2.543949 2.747220 6.377077 4.070194 2.197551 4.395428 4.456397 5.345854 5.033529 5.084138 1.096875 3.462114 2.167244 3.923372 3.441571 7.174368 2.656081 8.387191 2.457026 4.606292 4.713054 5.642912 5.726563 0.000000 3.244176 4.574350 2.559543 6.126148 8.118345 6.202208 2.652722 7.983670 4.349880 2.176026 4.324979 5.625724 6.664539 5.615100 6.660979 3.441613 1.093652 3.925079 2.187724 3.451198 8.591731 5.411946 10.095810 3.670224 3.608928 5.983948 6.002467 7.659311 4.359868 0.000000 5.413992 6.898294 4.727604 4.841024 8.140612 5.850037 4.615409 8.612655 5.917439 3.443551 5.373132 7.198588 7.520042 6.298327 7.906906 3.921694 2.168161 3.438256 1.094858 2.175520 8.870162 4.714331 10.323255 5.481214 4.501293 7.787590 6.292601 8.940470 5.018207 2.515983 0.000000 6.499225 7.938946 6.351752 2.418977 7.757800 4.015936 5.354231 8.292441 6.503937 3.935231 5.899875 7.513284 7.445846 6.430799 7.933362 3.442359 3.449440 2.174057 2.189206 1.093000 8.425876 2.761462 9.711395 5.877683 5.338804 8.161056 6.332969 8.846272 4.332180 4.364022 2.523714 0.000000 6.555662 7.000912 7.406725 8.695820 3.221940 7.505522 7.400238 1.022399 4.705536 7.460825 4.522335 3.934387 2.074568 3.377705 2.531441 7.162109 8.244557 7.723769 8.699288 8.473600 2.066947 7.834034 2.530213 7.192525 5.503859 4.641286 3.742936 2.294875 6.780462 8.697804 9.454050 9.072589 0.000000 8.636867 9.172376 9.351883 9.692153 3.366405 8.719896 9.414349 2.578330 6.759114 9.300187 6.324470 6.106919 3.987963 4.991467 4.711186 8.855069 9.985242 9.172024 10.228012 9.855951 2.219854 9.060925 1.103776 9.237118 7.169705 6.828933 4.926212 4.425774 8.500394 10.502053 10.909608 10.273168 2.189286 0.000000 9.098930 9.901890 9.637002 8.960611 2.731538 8.361493 9.693559 3.217849 7.239195 9.316115 6.508123 6.882944 4.523779 5.114925 5.582691 8.758615 9.843521 8.797066 9.838082 9.344280 2.152098 8.572323 1.103224 9.628150 7.162955 7.753906 4.707899 5.579785 8.535350 10.443487 10.432309 9.582838 3.340852 1.794338 0.000000 9.055017 9.763268 9.476431 10.134766 2.776539 9.530423 9.984347 3.171873 7.194209 9.766834 6.479617 6.821854 4.479178 5.091875 5.517342 9.449965 10.218967 9.641042 10.355034 10.089153 2.153933 9.655940 1.103756 9.984953 7.139582 7.677924 4.706138 5.498020 9.290924 10.655344 10.882300 10.422036 3.271224 1.794172 1.774966 0.000000 8.216679 9.395577 8.645548 0.994600 8.088019 2.384212 6.912171 8.374352 7.763921 5.693359 7.321922 8.270412 7.908340 7.393188 8.333678 4.436374 6.000132 3.260382 5.185964 3.773705 8.462047 1.963655 9.383709 6.942624 7.227420 8.849131 7.337339 8.947716 4.575995 7.080253 5.832176 3.382164 8.919582 9.769236 8.986976 10.291834 0.000000 C15H14N2O5S 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 0 0 0 320.2358999999998 AuxInfo=1/0/N:23,19,20,17,14,15,11,12,16,21,18,13,10,9,22,8,7,5,4,6,2,3,1/E:(5,6)(7,8)(21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,20.1,21.1,22.1/rA:37SO1O1OO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:s1;s1;;;;s1;;s1;s7;s9;s9;s8;s11s13;s12s13;s10;s10;s16;s17;s18s19;s5s8;s4s6s18;s21;s7;s11;s12;s14;s15;s16;s17;s19;s20;s8;s23;s23;s23;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2414378 0.1594395 0.1120102 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= 14535 NPrTT= 74444 LenC2= 12138 LenP2D= 37457. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 5.94D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 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= 252 253 253 253 253 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1461.34631052345 -1460.37092909235 0.975381431099 -1460.32191060648 0.049018485873 -1459.51911550394 0.802795102538 -1461.91298917741 -2.393873673465 -1461.86626138591 0.046727791494 -1462.07746885729 -0.211207471372 -1462.14417267534 -0.066703818053 -1462.14538002578 -0.001207350437 -1462.15134352300 -0.005963497226 -1462.15169439157 -0.000350868569 -1462.15174080483 -0.000046413258 -1462.15174547435 -0.000004669525 -1462.15184942071 -0.000103946352 -1462.15184363193 0.000005788772 -1462.15185103087 -0.000007398937 -1462.15185086279 0.000000168079 -1462.15185111428 -0.000000251486 -1462.15185115764 -0.000000043357 -1462.15185116178 -0.000000004144 -1462.15185116217 -0.000000000388 -1462.15185116223 -0.000000000059 -1462.15185116224 -0.000000000016 -1462.15185116 23 1.456138707646e+03 -7.389537799251e+03 2.491850523360e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=640284784. IVT= 234520 IEndB= 234520 NGot= 939524096 MDV= 308756261 LenX= 308756261 LenY= 308685064 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= 35511 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 939523456 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=640061418. 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= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.56D-14 1.00D-09 XBig12= 7.51D+02 1.34D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.56D-14 1.00D-09 XBig12= 2.69D+02 3.59D+00. 111 vectors produced by pass 2 Test12= 1.56D-14 1.00D-09 XBig12= 1.59D+00 1.19D-01. 111 vectors produced by pass 3 Test12= 1.56D-14 1.00D-09 XBig12= 1.55D-03 3.53D-03. 98 vectors produced by pass 4 Test12= 1.56D-14 1.00D-09 XBig12= 4.73D-07 4.19D-05. 16 vectors produced by pass 5 Test12= 1.56D-14 1.00D-09 XBig12= 3.77D-11 5.07D-07. 3 vectors produced by pass 6 Test12= 1.56D-14 1.00D-09 XBig12= 5.08D-15 5.99D-09. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 561 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 238.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 257.258 -14.208 263.704 28.623 17.551 195.552 409.861 -22.173 552.314 92.064 74.039 515.006 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3615.900S Sat Feb 3 03:57:24 2018 -88.30529 -18.81881 -18.77648 -18.77588 -18.77351 -18.76284 -14.07285 -14.04357 -10.04710 -10.03494 -9.99152 -9.96869 -9.96850 -9.94999 -9.94667 -9.94582 -9.94358 -9.93329 -9.93298 -9.92872 -9.92705 -9.92656 -9.92625 -7.89652 -5.91659 -5.91419 -5.91394 -1.02404 -0.98368 -0.97818 -0.94304 -0.89340 -0.89325 -0.85881 -0.81459 -0.79077 -0.73546 -0.71679 -0.71398 -0.69577 -0.68462 -0.64195 -0.61878 -0.60457 -0.58414 -0.56821 -0.54896 -0.54409 -0.52075 -0.50396 -0.48911 -0.45890 -0.45794 -0.45143 -0.43775 -0.43353 -0.42951 -0.42695 -0.42341 -0.41290 -0.41114 -0.40798 -0.40200 -0.39780 -0.39554 -0.38285 -0.37497 -0.36894 -0.35330 -0.35090 -0.34728 -0.34408 -0.34266 -0.32613 -0.30274 -0.28684 -0.28398 -0.26813 -0.26399 -0.25474 -0.25344 -0.25098 -0.24704 -0.24306 -0.23125 -0.22885 -0.21284 -0.11799 -0.09898 -0.09029 -0.07336 -0.05618 -0.04397 -0.02030 -0.00533 -0.00146 0.01361 0.02353 0.03190 0.05479 0.07113 0.07465 0.08935 0.09151 0.09900 0.10807 0.12115 0.12726 0.13101 0.13542 0.14235 0.14687 0.14823 0.15350 0.16047 0.16654 0.17167 0.17486 0.19535 0.19654 0.20133 0.21416 0.22666 0.23103 0.23733 0.24406 0.24995 0.25310 0.25716 0.26093 0.27059 0.27742 0.28310 0.29223 0.30137 0.30417 0.31033 0.31199 0.31736 0.33014 0.33241 0.33558 0.34980 0.35163 0.35836 0.36044 0.36376 0.36610 0.37286 0.37877 0.38253 0.38481 0.39173 0.39429 0.40603 0.41103 0.41198 0.41710 0.42235 0.44143 0.44557 0.45351 0.45684 0.46748 0.47576 0.47943 0.48192 0.49920 0.52584 0.53823 0.55575 0.56655 0.56755 0.57720 0.58850 0.59303 0.59801 0.61128 0.61335 0.62819 0.63161 0.64089 0.64509 0.64984 0.65707 0.67243 0.67707 0.69834 0.70619 0.72450 0.75017 0.75538 0.75722 0.77183 0.78739 0.79145 0.80335 0.80385 0.82058 0.82345 0.83047 0.83956 0.85401 0.88642 0.89271 0.90348 0.91872 0.92278 0.92769 0.95293 0.96862 0.97488 0.98186 1.00992 1.01649 1.03079 1.03523 1.04718 1.06390 1.07792 1.09959 1.11628 1.13322 1.17560 1.17898 1.19651 1.26160 1.28360 1.30729 1.33630 1.37709 1.40218 1.44782 1.45670 1.46420 1.56579 1.57630 1.66017 1.71077 5.06722 5.08394 5.12551 7.40049 22.24397 22.25960 22.38338 22.46660 22.51732 22.53490 22.54812 22.57433 22.58809 22.59763 22.63729 22.67997 22.68839 22.74660 22.75630 31.46382 31.49556 41.42889 41.43632 41.45184 41.51818 41.53420 191.64417 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 35 36 37 S O O O O O N N C C 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 0.955892 -0.525140 -0.512855 -0.436687 -0.244154 -0.253655 -0.548242 -0.454775 -0.116813 0.392229 -0.204651 -0.237929 0.501920 -0.322080 -0.422298 -0.507812 -0.320828 0.288267 -0.200434 -0.342307 0.232275 0.116037 -0.777674 0.292357 0.282356 0.288603 0.321913 0.234437 0.269367 0.294306 0.239395 0.278233 0.309670 0.215844 0.265071 0.263989 0.386172 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 20 21 22 23 S O O O O O N N C C C C C C C C C C C C C C C 0.955892 -0.525140 -0.512855 -0.050515 -0.244154 -0.253655 -0.255885 -0.145106 -0.116813 0.392229 0.077705 0.050674 0.501920 -0.000167 -0.187861 -0.238445 -0.026522 0.288267 0.038962 -0.064074 0.232275 0.116037 -0.032770 0.00000 -1.99060484e+00 1.92469622e+00 -1.03201152e+00 2.57257819e+02 -1.42084894e+01 2.63704273e+02 2.86234637e+01 1.75507841e+01 1.95551509e+02 -4.8033 -2.0462 0.0014 0.0015 0.0018 6.1804 11.1822 14.1513 20.6150 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 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.0446 14.0683 20.4288 36.2052 48.8431 60.8683 77.5298 83.2744 99.2816 103.8797 150.6667 159.9164 172.5488 177.3413 196.3759 209.2695 229.4093 277.1267 314.9309 321.3496 351.1610 357.7851 378.8405 402.0672 410.5811 413.9496 427.0171 455.2877 500.1886 517.7949 524.1739 545.5345 566.3347 594.1157 597.3058 613.8501 618.1420 654.4443 672.0693 687.4678 715.7701 724.3452 730.5027 780.6187 813.8654 823.8537 832.2314 834.3330 868.6014 891.6949 926.9234 929.9467 940.4472 961.0880 963.6071 984.4167 984.8559 994.6728 1000.1899 1000.9800 1040.5998 1042.6034 1050.9370 1089.6616 1121.9973 1135.3982 1183.0395 1183.8152 1214.5374 1228.1827 1240.4324 1263.9146 1296.4376 1312.7345 1326.0418 1368.7195 1391.1665 1397.2068 1407.8459 1437.0948 1447.9842 1468.2098 1472.9680 1474.6457 1498.9238 1581.7202 1591.7318 1598.4641 1600.3039 1632.1610 1641.9042 2997.6307 3097.6865 3102.4486 3124.6848 3138.3095 3149.0079 3160.7127 3162.8445 3177.6418 3186.1655 3196.5688 3397.2851 3531.1603 3533.6148 3.9367 1.5657 3.5026 4.6890 4.8635 7.4890 5.3683 6.2524 6.5300 5.7232 7.4833 5.7829 5.2727 6.6829 9.6915 7.3547 6.1161 5.6044 8.1732 6.6176 5.3288 5.8527 5.4973 5.1498 4.5765 3.0105 3.2065 8.4166 4.3199 3.3463 2.9805 4.6122 4.1046 4.4439 3.1212 1.5575 6.8340 1.1946 6.1461 2.2699 5.3258 3.3321 3.7731 1.8265 4.2231 4.0049 1.9013 1.4220 1.4228 5.0164 1.5839 5.7263 1.4855 2.0736 2.6997 4.7972 6.0252 1.6648 1.3662 1.3323 1.6437 2.7432 2.3940 1.6779 1.3140 1.5176 1.1157 1.1211 3.3944 1.5084 2.1348 1.8749 1.4065 1.3425 2.6842 4.0658 1.2202 7.3919 4.8039 3.0199 1.0464 1.1929 1.9582 2.4746 2.3189 6.1887 6.8804 5.6305 6.1650 4.9543 8.7140 1.0365 1.0996 1.0989 1.0901 1.0920 1.0887 1.0947 1.0918 1.0931 1.0980 1.0954 1.0758 1.0642 1.0767 0.0003 0.0002 0.0009 0.0036 0.0068 0.0163 0.0190 0.0255 0.0379 0.0364 0.1001 0.0871 0.0925 0.1238 0.2202 0.1898 0.1896 0.2536 0.4776 0.4026 0.3872 0.4414 0.4648 0.4905 0.4546 0.3039 0.3445 1.0279 0.6368 0.5286 0.4825 0.8087 0.7756 0.9242 0.6561 0.3458 1.5385 0.3014 1.6356 0.6321 1.6076 1.0301 1.1863 0.6558 1.6481 1.6016 0.7759 0.5832 0.6325 2.3500 0.8018 2.9177 0.7741 1.1285 1.4770 2.7390 3.4432 0.9705 0.8053 0.7865 1.0486 1.7569 1.5579 1.1738 0.9746 1.1527 0.9200 0.9257 2.9501 1.3406 1.9354 1.7647 1.3928 1.3631 2.7808 4.4877 1.3914 8.5021 5.6099 3.6746 1.2926 1.5151 2.5032 3.1705 3.0697 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