Gaussian 09 GINC-KIMIK2029 CBGUSER 000194919 EM64L-G09RevD.01 2-Nov-2017 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 242.18699999999984 0 1 AuxInfo=1/0/N:9,10,11,17,15,16,12,7,8,13,14,6,4,3,5,2,1/E:(1,2,3)/CRV:8.3,10.3,11.3,12.4,14.1,15.1/rA:38SOO1OO1N4C3CCCCCC3C3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s2s7;s6;s6;s6;s8;s3s4s12;s2s5;s14;s1s15;s1;s7;s4;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s15;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4403.inp" -scrdir="/scratch/" chk=000194919.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 000194919 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 32 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 1 1 2 2 3 4 4 5 6 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 14 15 15 15 16 16 17 17 17 16 17 8 14 13 13 19 14 7 9 10 11 8 18 12 20 21 22 23 24 25 26 27 28 29 13 30 31 15 16 32 33 34 35 36 37 38 1.8227 1.8057 1.5229 1.3602 1.2115 1.3648 1.0325 1.2117 1.44 1.5215 1.5139 1.5263 1.4461 1.0807 1.5404 1.1176 1.0974 1.1013 1.1115 1.1042 1.1105 1.099 1.101 1.0966 1.1067 1.5045 1.116 1.1131 1.5098 1.519 1.1128 1.1147 1.1066 1.1081 1.0953 1.0988 1.0953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A62 A63 A64 A65 A66 16 8 13 7 7 7 9 9 10 6 6 8 2 2 2 7 7 12 6 6 6 21 21 22 6 6 6 24 24 25 6 6 6 27 27 28 8 8 8 13 13 30 3 3 4 2 2 5 14 14 14 16 16 32 1 1 1 15 15 34 1 1 1 36 36 37 1 2 4 6 6 6 6 6 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 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 14 19 9 10 11 10 11 11 8 18 18 7 12 20 12 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 13 30 31 30 31 31 4 12 12 5 15 15 16 32 33 32 33 33 15 34 35 34 35 35 36 37 38 37 38 38 102.1124 118.8523 113.081 109.6077 114.0469 109.6795 107.9066 108.1431 107.2736 126.0487 114.5562 115.6551 106.8699 103.802 105.5223 119.2438 110.9603 109.3136 112.2518 110.9703 109.8144 108.7467 108.4565 106.3986 111.3929 110.1046 111.9484 107.2039 107.6302 108.3838 110.7973 112.4391 109.0765 108.7236 106.5169 109.102 117.4378 108.8112 109.9724 108.1193 108.4912 103.0293 116.7891 123.9765 119.2344 122.2901 109.5535 128.1547 110.7807 109.5924 108.4174 111.4614 111.2869 105.111 106.1017 110.6048 110.8644 111.5659 111.2821 106.495 111.9677 107.732 111.9803 108.0779 108.8547 108.0764 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 17 16 16 16 14 14 14 8 8 19 19 9 9 10 10 11 11 7 7 7 10 10 10 11 11 11 7 7 7 9 9 9 11 11 11 7 7 7 9 9 9 10 10 10 6 6 6 18 18 18 2 2 2 7 7 7 20 20 20 8 8 30 30 31 31 2 2 2 5 5 5 14 14 14 32 32 32 33 33 33 1 1 1 1 1 1 2 2 2 2 2 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 17 17 17 8 8 8 14 14 13 13 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 15 34 35 36 37 38 7 12 20 5 15 3 12 8 18 8 18 8 18 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 2 12 20 2 12 20 13 30 31 13 30 31 13 30 31 3 4 3 4 3 4 16 32 33 16 32 33 1 34 35 1 34 35 1 34 35 177.5085 -61.343 56.5567 -61.4297 179.8671 61.1584 148.3393 -84.7786 30.1631 2.4238 -177.1419 -169.7877 10.2061 136.4471 -66.4358 15.3583 172.4753 -104.9672 52.1499 179.4477 57.5309 -59.8217 -55.8234 -177.7402 64.9073 59.9147 -62.0022 -179.3547 66.4599 -52.3345 -172.9714 -55.5695 -174.364 64.9991 -171.8763 69.3292 -51.3076 -58.8202 179.2855 58.1245 60.6675 -61.2268 177.6123 176.818 54.9237 -66.2372 51.3648 -65.732 165.9239 -105.5337 137.3695 9.0253 -141.4862 95.3491 -16.8119 -22.7995 -145.9642 101.8748 106.2978 -16.8669 -129.0279 160.1534 -19.84 -76.3307 103.6759 34.7423 -145.2511 -168.4932 -45.0953 69.1204 11.9736 135.3716 -110.4127 -177.4606 62.0117 -56.7786 60.225 -60.3027 -179.093 -56.7624 -177.2901 63.9196 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 195 228 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 38 38 38 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= 11026 NPrTT= 54375 LenC2= 9548 LenP2D= 30237. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 2.31D-03 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 54 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00080 0.00137 0.00235 0.00237 0.00292 0.00335 0.00372 0.00485 0.00564 0.00720 0.00835 0.01873 0.02202 0.03119 0.03400 0.03866 0.04269 0.04449 0.04812 0.04926 0.05172 0.05232 0.05394 0.05538 0.05725 0.05762 0.05836 0.05877 0.05897 0.06007 0.06214 0.06481 0.06597 0.07964 0.08633 0.09441 0.09783 0.10040 0.10265 0.10954 0.11604 0.13027 0.13472 0.14278 0.14748 0.15319 0.15692 0.15880 0.15917 0.15985 0.15999 0.16018 0.16026 0.16045 0.16074 0.16177 0.16371 0.16888 0.17721 0.18639 0.21144 0.21990 0.22058 0.22695 0.24397 0.24864 0.25068 0.25272 0.25489 0.27139 0.27550 0.29011 0.29450 0.30256 0.30354 0.30611 0.30979 0.31415 0.31831 0.32035 0.32107 0.32116 0.32302 0.32555 0.32669 0.32787 0.32807 0.32980 0.33104 0.33490 0.33567 0.33602 0.33808 0.33860 0.34030 0.34100 0.34184 0.34226 0.35648 0.37006 0.45319 0.48558 0.53624 0.88802 0.97122 0.98430 1.79775 7.27045 RFO step: Lambda=-5.78226660D-07. 1 2 3 0.00126657 0.00000131 0.00000000 0.00000063 0.00000016 0.00000016 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 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 A62 A63 A64 A65 A66 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 3.57482 3.55577 2.88084 2.65748 2.40644 2.49973 4.05642 2.36077 2.95753 2.89211 2.89273 2.87530 2.89451 2.08729 2.90937 2.09464 2.08265 2.08218 2.08560 2.09550 2.07615 2.08416 2.08204 2.08181 2.07847 3.00633 2.08293 2.08783 2.87436 2.90158 2.09326 2.09137 2.08284 2.08406 2.08196 2.08046 2.08181 1.71782 2.03627 1.57146 1.85826 1.99135 1.90674 1.87376 1.93132 1.90195 2.08616 1.82481 1.91496 1.86799 1.93384 1.85665 2.06384 1.83443 1.89461 1.90130 1.90149 1.85210 1.92147 1.94994 1.93550 1.83958 1.89469 1.87517 1.96119 1.95604 1.93182 1.90830 1.90215 1.88631 1.91602 1.92293 1.92768 1.98838 1.90116 1.91785 1.89483 1.87256 1.88642 2.24240 2.04412 1.99644 2.15242 1.92547 2.20530 1.95615 1.88653 1.90238 1.92641 1.93674 1.85200 1.88796 1.90191 1.90182 1.93386 1.93953 1.89820 1.92681 1.86099 1.92472 1.91249 1.92571 1.91202 -3.09775 -0.99398 1.07487 -1.06912 3.13788 1.06340 2.41291 -1.59732 0.45871 -0.11903 3.01821 2.10985 -1.05546 2.54484 -1.58794 0.48130 2.63170 -1.65214 0.49825 3.06888 0.97244 -1.11244 -1.07489 3.11186 1.02698 0.99873 -1.09771 3.10060 0.97337 -1.13128 3.06211 -1.08130 3.09724 1.00744 3.10944 1.00479 -1.08501 -1.06596 3.12281 1.02734 0.97450 -1.11991 3.06781 3.03096 0.93655 -1.15892 0.92215 -1.27498 2.89155 -1.18362 2.90244 0.78578 -2.73509 1.43000 -0.63348 -0.57024 -2.68833 1.53136 1.51538 -0.60272 -2.66621 -2.14315 1.01930 -0.02154 3.14092 2.01322 -1.10751 3.00893 -1.14749 0.85810 -0.13717 1.98959 -2.28800 -3.14058 1.05889 -1.05361 1.03883 -1.04489 3.12580 -1.00923 -3.09294 1.07774 0.00002 0.00002 0.00000 0.00006 -0.00011 0.00011 0.00008 -0.00002 0.00006 0.00001 0.00000 0.00000 0.00016 0.00000 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00022 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00012 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00003 0.00000 -0.00001 0.00010 0.00013 -0.00004 -0.00028 0.00006 0.00004 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00057 0.00016 0.00018 0.00020 0.00014 -0.00008 0.00014 0.00022 -0.00035 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00010 -0.00009 0.00000 0.00001 0.00000 0.00015 0.00028 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00005 0.00003 0.00000 -0.00006 0.00002 0.00004 0.00005 -0.00004 0.00007 0.00009 -0.00001 -0.00001 0.00001 -0.00009 0.00005 -0.00007 0.00002 -0.00010 0.00010 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00002 0.00005 -0.00007 0.00003 0.00011 -0.00008 -0.00011 -0.00009 0.00049 0.00064 0.00050 0.00182 0.00187 0.00204 0.00034 0.00011 -0.00112 -0.00092 -0.00075 -0.00108 -0.00089 -0.00122 -0.00077 -0.00109 0.00036 0.00047 0.00044 0.00042 0.00052 0.00049 0.00034 0.00045 0.00042 0.00036 0.00037 0.00031 0.00014 0.00015 0.00009 0.00024 0.00025 0.00019 -0.00013 -0.00010 -0.00011 0.00002 0.00005 0.00004 -0.00001 0.00003 0.00001 0.00044 0.00017 0.00045 0.00054 0.00028 0.00056 -0.00030 -0.00033 -0.00037 -0.00028 -0.00031 -0.00035 -0.00062 -0.00065 -0.00069 0.00094 0.00078 0.00085 0.00069 0.00082 0.00065 -0.00278 -0.00313 -0.00299 -0.00303 -0.00337 -0.00323 -0.00061 -0.00065 -0.00071 -0.00031 -0.00035 -0.00041 -0.00045 -0.00050 -0.00056 3.57491 3.55586 2.88072 2.65767 2.40629 2.49998 4.05681 2.36069 2.95760 2.89214 2.89276 2.87529 2.89486 2.08732 2.90922 2.09465 2.08265 2.08219 2.08560 2.09542 2.07613 2.08416 2.08203 2.08182 2.07846 3.00601 2.08297 2.08780 2.87440 2.90162 2.09326 2.09130 2.08282 2.08407 2.08198 2.08046 2.08179 1.71776 2.03619 1.57127 1.85844 1.99130 1.90671 1.87381 1.93124 1.90190 2.08625 1.82490 1.91461 1.86783 1.93416 1.85680 2.06379 1.83425 1.89453 1.90126 1.90146 1.85206 1.92142 1.95004 1.93556 1.83954 1.89465 1.87519 1.96122 1.95601 1.93188 1.90829 1.90214 1.88635 1.91600 1.92294 1.92767 1.98801 1.90116 1.91814 1.89504 1.87253 1.88632 2.24236 2.04462 1.99599 2.15239 1.92539 2.20539 1.95608 1.88643 1.90245 1.92623 1.93690 1.85213 1.88801 1.90195 1.90169 1.93379 1.93958 1.89826 1.92672 1.86097 1.92477 1.91242 1.92574 1.91213 -3.09783 -0.99410 1.07478 -1.06863 3.13852 1.06390 2.41473 -1.59545 0.46074 -0.11869 3.01832 2.10873 -1.05639 2.54409 -1.58902 0.48041 2.63048 -1.65291 0.49716 3.06924 0.97290 -1.11201 -1.07447 3.11238 1.02747 0.99907 -1.09726 3.10101 0.97373 -1.13091 3.06242 -1.08116 3.09739 1.00753 3.10968 1.00505 -1.08482 -1.06610 3.12272 1.02723 0.97452 -1.11985 3.06785 3.03095 0.93658 -1.15891 0.92259 -1.27480 2.89200 -1.18307 2.90272 0.78634 -2.73539 1.42967 -0.63386 -0.57051 -2.68864 1.53102 1.51476 -0.60337 -2.66690 -2.14221 1.02008 -0.02069 -3.14159 2.01404 -1.10686 3.00615 -1.15062 0.85511 -0.14020 1.98622 -2.29124 -3.14119 1.05824 -1.05432 1.03852 -1.04524 3.12538 -1.00968 -3.09344 1.07719 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000575 0.000077 0.006909 0.001267 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.584338e-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 1 1 2 2 3 4 4 5 6 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 14 15 15 15 16 16 17 17 17 16 17 8 14 13 13 19 14 7 9 10 11 8 18 12 20 21 22 23 24 25 26 27 28 29 13 30 31 15 16 32 33 34 35 36 37 38 1.8917 1.8816 1.5245 1.4063 1.2734 1.3228 2.1466 1.2493 1.5651 1.5304 1.5308 1.5215 1.5317 1.1045 1.5396 1.1084 1.1021 1.1018 1.1037 1.1089 1.0987 1.1029 1.1018 1.1016 1.0999 1.5909 1.1022 1.1048 1.521 1.5354 1.1077 1.1067 1.1022 1.1028 1.1017 1.1009 1.1016 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-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 = -0.0002|-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 = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 16 8 13 7 7 7 9 9 10 6 6 8 2 2 2 7 7 12 6 6 6 21 21 22 6 6 6 24 24 25 6 6 6 27 27 28 8 8 8 13 13 30 3 3 4 2 2 5 14 14 14 16 16 32 1 1 1 15 15 34 1 1 1 36 36 37 1 2 4 6 6 6 6 6 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 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 14 19 9 10 11 10 11 11 8 18 18 7 12 20 12 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 13 30 31 30 31 31 4 12 12 5 15 15 16 32 33 32 33 33 15 34 35 34 35 35 36 37 38 37 38 38 98.4239 116.6698 90.0383 106.4707 114.096 109.2484 107.3587 110.6568 108.9736 119.5279 104.5539 109.7194 107.0282 110.8007 106.3783 118.2491 105.1054 108.5531 108.9366 108.9473 106.1176 110.092 111.7232 110.896 105.4002 108.5576 107.4395 112.3682 112.0731 110.6849 109.3377 108.985 108.0775 109.7801 110.176 110.4477 113.9256 108.9286 109.8845 108.5655 107.2897 108.0842 128.4801 117.1194 114.3875 123.3243 110.321 126.3542 112.0791 108.09 108.9984 110.3753 110.9672 106.1116 108.1724 108.9713 108.9661 110.8019 111.1267 108.7589 110.3983 106.6267 110.2783 109.5775 110.3348 109.5508 -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 = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0006|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 17 17 17 16 16 16 14 14 14 8 8 19 19 9 9 10 10 11 11 7 7 7 10 10 10 11 11 11 7 7 7 9 9 9 11 11 11 7 7 7 9 9 9 10 10 10 6 6 6 18 18 18 2 2 2 7 7 7 20 20 20 8 8 30 30 31 31 2 2 2 5 5 5 14 14 14 32 32 32 33 33 1 1 1 1 1 1 2 2 2 2 2 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 17 17 17 8 8 8 14 14 13 13 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 15 15 16 16 16 16 16 16 16 16 15 34 35 36 37 38 7 12 20 5 15 3 12 8 18 8 18 8 18 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 2 12 20 2 12 20 13 30 31 13 30 31 13 30 31 3 4 3 4 3 4 16 32 33 16 32 33 1 34 35 1 34 35 1 34 -177.4879 -56.9511 61.5856 -61.256 179.7875 60.9286 138.2496 -91.5197 26.2819 -6.82 172.9308 120.8856 -60.4736 145.8088 -90.9825 27.5765 150.7851 -94.6608 28.5479 175.8339 55.7165 -63.7382 -61.5864 178.2963 58.8415 57.2232 -62.8942 177.6511 55.77 -64.8174 175.4459 -61.954 177.4586 57.7219 178.1578 57.5704 -62.1663 -61.0753 178.924 58.8624 55.8348 -64.1658 175.7725 173.661 53.6603 -66.4013 52.8353 -73.0507 165.6735 -67.8162 166.2978 45.022 -156.7088 81.9332 -36.296 -32.6721 -154.03 87.7407 86.8248 -34.5331 -152.7623 -122.7936 58.4018 -1.2342 -180.0388 115.3489 -63.4557 172.3993 -65.7464 49.1655 -7.8593 113.9951 -131.093 -179.942 60.6699 -60.3674 59.5205 -59.8676 179.0951 -57.8245 -177.2126 -DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 242.18699999999984 AuxInfo=1/0/N:9,10,11,17,15,16,12,7,8,13,14,6,4,3,5,2,1/E:(1,2,3)/CRV:8.3,10.3,11.3,12.4,14.1,15.1/rA:38SOO1OO1N4C3CCCCCC3C3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s2s7;s6;s6;s6;s8;s3s4s12;s2s5;s14;s1s15;s1;s7;s4;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s15;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.015633 0.000000 8.964292 4.631005 0.000000 9.211805 4.285530 2.195698 0.000000 4.626455 2.253675 5.555193 5.378582 0.000000 7.558041 2.973790 4.357551 3.278323 5.055124 0.000000 7.301200 2.385105 4.107408 2.740787 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10.860172 9.307419 8.789038 8.499220 10.076188 5.390184 4.245123 2.856928 0.000000 7.405797 2.754582 5.006933 3.819609 4.044035 2.130316 1.104549 2.169761 2.921197 3.434012 2.450263 3.548749 4.012394 3.706557 4.807025 5.955878 8.703332 0.000000 8.524664 3.394309 3.504062 2.146564 4.730306 2.142471 1.101185 2.121912 2.399547 3.059266 3.360703 2.750704 2.522167 4.509660 5.766859 7.005534 9.850776 1.818841 0.000000 6.702852 2.122644 3.733530 3.700793 2.334988 3.541401 2.111785 1.108435 4.565720 4.095658 4.210005 2.164460 3.080296 2.530971 4.024975 4.964952 7.770467 2.337451 2.492854 0.000000 9.666909 5.162326 6.142409 3.845256 7.281943 2.156749 3.449262 4.730285 1.102090 2.696290 2.717830 5.212808 4.983725 6.537698 7.210127 8.672856 11.330659 3.838041 3.483731 5.541166 0.000000 9.607217 4.873983 5.710538 3.705015 6.621564 2.156705 2.648481 4.163051 1.101843 3.429756 2.764308 4.945575 4.666086 6.122392 7.045316 8.373300 11.096665 2.705469 2.487944 4.665508 1.806370 0.000000 9.766784 4.758356 4.463327 2.204366 6.607500 2.120869 2.677575 3.839039 1.103650 2.629843 3.435339 4.037255 3.415171 6.102589 7.085508 8.503658 11.307824 3.376365 2.203727 4.551197 1.825657 1.816470 0.000000 8.274817 3.556239 3.901762 1.985610 5.587486 2.115282 2.745544 3.019467 2.648586 1.108889 3.416191 2.704281 2.688167 4.889731 5.670387 7.149954 9.883754 3.771725 2.838427 4.057256 3.037075 3.640596 2.328614 0.000000 6.597352 2.453325 5.024436 3.549115 4.724036 2.149594 2.864767 2.796060 3.423453 1.098654 2.681237 2.975855 3.812860 3.730500 4.143663 5.672826 8.295887 3.613144 3.563044 3.883625 3.685623 4.270420 3.644643 1.834101 0.000000 8.158099 4.080984 5.726109 3.687453 6.390421 2.138118 3.520878 4.098644 2.640452 1.102891 2.704525 4.240124 4.489738 5.432616 5.826386 7.360757 9.920573 4.230571 3.933021 5.165800 2.394767 3.660639 2.936095 1.834440 1.810916 0.000000 7.632786 3.815355 6.803659 5.052089 5.599159 2.153883 2.747592 3.914019 2.710387 3.442618 1.101766 5.155767 5.634719 4.861935 5.395427 6.640544 9.144326 2.265756 3.480088 4.412309 3.003985 2.504550 3.718336 4.245197 3.718293 3.673558 0.000000 7.606526 4.067651 7.067968 5.089092 6.249807 2.149262 3.476566 4.412928 2.773325 2.654557 1.101646 5.295164 5.804318 5.259486 5.496062 6.902850 9.322415 3.520875 4.208799 5.234424 2.522188 3.176168 3.738733 3.671490 2.934049 2.405747 1.802501 0.000000 6.065553 2.500262 6.452175 4.936537 4.532221 2.136217 2.708752 3.200752 3.450163 2.747558 1.099878 4.344844 5.250719 3.533369 3.808159 5.175336 7.695711 2.600031 3.742337 3.894230 3.736823 3.732573 4.240344 3.713959 2.483713 3.136004 1.805419 1.808303 0.000000 7.069817 2.940630 2.523978 3.354273 3.167876 4.471994 3.508924 2.164761 5.456883 4.216323 5.473379 1.102241 2.205098 3.279528 4.518648 5.473907 8.154806 4.267807 3.610544 2.334060 6.305079 5.938860 5.087839 3.768269 3.876039 5.280380 6.035038 6.266998 5.134866 0.000000 6.990029 2.599844 3.109656 2.739843 3.988519 3.443291 3.124223 2.178996 4.485926 2.701129 4.482788 1.104831 2.190051 3.495161 4.397818 5.691846 8.396914 4.090319 3.396236 3.044520 5.116924 5.228784 4.179868 2.280608 2.334529 3.675252 5.282422 5.047450 4.230669 1.786511 0.000000 2.953140 2.691725 6.826648 6.520244 3.125925 5.323101 5.121732 4.079005 6.845993 4.929876 5.138088 4.455188 6.020050 2.141712 1.107704 2.183795 4.540072 5.348173 6.051238 4.482143 7.276871 7.351499 7.153595 5.440020 3.869522 5.581478 5.852623 5.634140 4.129744 4.440559 4.073736 0.000000 2.945837 2.577773 7.410134 6.760422 3.219538 4.863183 4.713378 4.072796 6.363953 4.915870 4.245082 4.993446 6.469059 2.152762 1.106705 2.190554 4.572885 4.596727 5.774006 4.380731 6.768458 6.667749 6.908169 5.658822 4.002276 5.492750 4.740633 4.791204 3.148144 5.190354 4.815428 1.769803 0.000000 2.479732 4.130374 7.725736 8.011308 2.806698 7.121499 6.443816 5.211995 8.608795 7.041174 6.947345 5.665922 7.221949 2.805111 2.185057 1.102190 2.968833 6.435223 7.277652 5.060547 9.229489 8.902065 8.869756 7.412927 6.078581 7.845990 7.388383 7.654125 5.924493 5.221564 5.678627 2.532502 3.106841 0.000000 2.480107 4.058056 8.246728 8.211727 2.893183 6.787473 6.120371 5.204370 8.232435 7.041796 6.317449 6.101680 7.602777 2.807947 2.189639 1.102834 3.014046 5.816015 7.044313 4.960347 8.839007 8.343420 8.675590 7.584972 6.176609 7.795998 6.538985 7.062818 5.289720 5.874266 6.241926 3.106224 2.558106 1.792447 0.000000 2.489865 6.708242 10.818979 10.893067 5.502061 9.412715 8.864850 7.930259 10.881075 9.543750 8.790055 8.694561 10.238775 5.464889 4.478029 3.029061 1.101724 8.542673 9.807738 7.698195 11.396270 11.008451 11.369113 10.138254 8.590773 10.190388 9.015058 9.389914 7.720358 8.360703 8.714540 5.008005 4.720344 3.253139 2.770472 0.000000 2.436816 7.495335 11.640972 11.650747 6.608409 10.161145 9.814420 8.840620 11.670495 10.056664 9.516958 9.437384 11.023606 6.357274 5.103161 3.831740 1.100932 9.621046 10.794241 8.788204 12.072203 11.932327 12.154771 10.679121 9.025698 10.592340 9.893574 9.962300 8.419521 9.125746 9.258287 5.286966 5.315334 3.991195 4.029524 1.799640 0.000000 2.488174 6.716415 10.390758 10.698597 5.442620 9.612350 9.054463 7.900669 11.123487 9.493209 9.211258 8.355692 9.919120 5.437354 4.447659 3.024057 1.101646 8.944315 9.939948 7.736854 11.653329 11.396890 11.472068 9.960152 8.470799 10.175500 9.611894 9.796513 8.128285 7.882102 8.275744 4.636171 5.008758 2.718420 3.310663 1.808580 1.799280 0.000000 0.7137712 0.1593958 0.1391834 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= 209 210 210 210 210 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 11026 NPrTT= 54375 LenC2= 9456 LenP2D= 29858. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 2.94D-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= 209 209 209 209 209 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1183.83405379314 -1183.81302368682 0.021030106327 -1184.13508410860 -0.322060421785 -1183.97602181063 0.159062297974 -1184.25999367469 -0.283971864066 -1184.29279017933 -0.032796504635 -1184.29338803481 -0.000597855483 -1184.29357328095 -0.000185246139 -1184.29360322822 -0.000029947269 -1184.29360664283 -0.000003414613 -1184.29334982702 0.000256815815 -1184.29335048974 -0.000000662720 -1184.29335040180 0.000000087933 -1184.29335064856 -0.000000246757 -1184.29335066509 -0.000000016533 -1184.29335066744 -0.000000002348 -1184.29335066756 -0.000000000121 -1184.29335066756 0.000000000006 -1184.29335066758 -0.000000000026 -1184.29335067 19 1.180549366546e+03 -5.621624272570e+03 1.837824870510e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063491. IVT= 166466 IEndB= 166466 NGot= 939524096 MDV= 643857426 LenX= 643857426 LenY= 643808585 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. -2.17283549e-01 -2.89757726e+00 6.93726426e-02 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 16 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.002428889 -0.027843856 -0.014933093 -0.013421385 -0.018017959 -0.014007860 -0.002020759 0.039470621 -0.058840571 0.021492572 -0.000753731 0.017480343 -0.012280600 0.053728463 0.044080121 0.007507229 -0.019496136 -0.016971593 0.021672031 0.036793592 0.041693422 0.005566800 -0.000917000 0.005052062 0.020420931 0.006529871 -0.004777798 -0.013919182 0.012268900 -0.013698323 -0.013419727 -0.013836928 0.005133793 -0.021564105 0.012432692 -0.000385019 0.003023404 -0.019580710 0.032367258 0.001703256 -0.040959331 -0.034115152 0.000680893 -0.004939824 -0.001324866 0.001515293 0.015146612 0.009645748 -0.020017010 0.009560849 0.005857117 -0.001123352 -0.013781296 0.005692480 -0.015623094 -0.009665270 -0.004385401 0.007205663 -0.004401196 -0.006421471 -0.002593976 -0.005906026 -0.004094850 -0.006098259 -0.001674520 0.002760755 -0.008015677 -0.004585093 0.000472538 0.002906775 -0.002875619 0.004033619 0.007699129 -0.004078697 0.003899540 0.004568937 -0.005127112 0.003068387 0.004204215 0.005095224 -0.000060522 0.003549384 -0.002189556 -0.006582293 0.003951290 0.005291499 -0.002811418 0.003832006 -0.003118322 -0.001512983 0.006844983 0.001144151 0.000907462 -0.000346841 0.002343166 0.004139803 -0.001618252 0.004093249 -0.000182394 0.001264140 -0.001660532 -0.001102633 0.001255944 -0.002319181 -0.002080755 0.000157900 0.000563904 0.005449988 -0.001073129 -0.001603985 -0.000870407 -0.000316317 0.004869086 -0.002575034 0.058840571 0.014937495 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1184.36070507026 -1184.36074660309 -0.000041532836 -1184.36108193448 -0.000335331387 -1184.36107712851 0.000004805971 -1184.36108352126 -0.000006392747 -1184.36108349367 0.000000027584 -1184.36108358953 -0.000000095858 -1184.36108360267 -0.000000013138 -1184.36108360352 -0.000000000853 -1184.36108360367 -0.000000000152 -1184.36108360366 0.000000000014 -1184.36108360 11 1.179516787366e+03 -5.563645165299e+03 1.809354468766e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063491. IVT= 166466 IEndB= 166466 NGot= 939524096 MDV= 643857426 LenX= 643857426 LenY= 643808585 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. (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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.082579 -18.823002 -18.780000 -18.674658 -18.670153 -14.154782 -10.048021 -9.983842 -9.983765 -9.972919 -9.967713 -9.951793 -9.951540 -9.938511 -9.937661 -9.924255 -9.886373 -7.683344 -5.706947 -5.702284 -5.691729 -1.021409 -0.955315 -0.944496 -0.893594 -0.815338 -0.759860 -0.743273 -0.712783 -0.701780 -0.697625 -0.666829 -0.626457 -0.603248 -0.571271 -0.544348 -0.527943 -0.499336 -0.489425 -0.472930 -0.466955 -0.453369 -0.440528 -0.430119 -0.420166 -0.418360 -0.403794 -0.394943 -0.393666 -0.389360 -0.385896 -0.385473 -0.378842 -0.376500 -0.370634 -0.363572 -0.352144 -0.348083 -0.331004 -0.328541 -0.317238 -0.309723 -0.292237 -0.283011 -0.279181 -0.271252 -0.248151 -0.194406 -0.168441 -0.155004 -0.139075 -0.064203 -0.015005 -0.004121 0.011893 0.019413 0.033559 0.038407 0.041283 0.043333 0.059311 0.074164 0.078072 0.086499 0.094698 0.098035 0.106445 0.112172 0.123181 0.128300 0.134206 0.141044 0.143725 0.145904 0.150023 0.153037 0.157842 0.167910 0.170139 0.179341 0.185765 0.196078 0.200814 0.203577 0.207243 0.215743 0.221698 0.240680 0.245084 0.250633 0.251791 0.256861 0.260997 0.264746 0.270640 0.275405 0.279803 0.289903 0.296337 0.302542 0.314924 0.317189 0.322240 0.323790 0.339708 0.349013 0.361516 0.373951 0.379174 0.397198 0.406516 0.423387 0.431038 0.432999 0.457061 0.469839 0.485739 0.491620 0.496907 0.511921 0.529391 0.550873 0.559118 0.599843 0.605781 0.610456 0.630979 0.650050 0.660786 0.698929 0.706348 0.719619 0.727618 0.762639 0.767138 0.784133 0.808247 0.834503 0.841935 0.862634 0.865697 0.877832 0.888351 0.897975 0.912794 0.922024 0.936510 0.948066 0.977803 0.997124 1.013300 1.017968 1.024243 1.037739 1.042332 1.061068 1.074963 1.086777 1.089060 1.097582 1.109992 1.118084 1.128323 1.151651 1.164449 1.171456 1.205860 1.232470 1.262141 1.274695 1.298941 1.331316 1.385984 1.394400 1.552823 1.656380 1.695095 1.762245 1.783635 5.137243 5.141162 5.231382 7.359510 22.373250 22.444618 22.472875 22.520772 22.525460 22.545288 22.552512 22.573667 22.617765 22.633418 22.649649 31.425412 41.498546 41.529024 41.584007 41.639391 191.595074 121.096426 29.115812 29.116938 29.118700 29.118084 22.050244 15.957427 15.955915 15.959473 15.956336 15.955696 15.959098 15.955098 15.955840 15.957619 15.957018 15.955621 18.393007 17.452957 17.460274 17.474274 2.482519 1.995008 2.596385 2.501883 2.788548 1.547725 1.603961 1.438786 1.621767 1.464677 1.505163 1.566244 1.526260 1.780717 1.693038 1.495748 1.226328 1.253570 1.543500 1.439411 1.093330 1.077812 1.247287 1.647854 1.619376 1.326521 1.165601 1.388613 1.323088 1.209580 1.200533 1.178952 1.324855 1.290119 1.467754 1.639374 1.417890 1.325136 1.654428 1.984391 1.900476 2.170901 1.787502 1.913875 2.114393 2.418111 1.834152 2.341148 2.275386 2.426860 2.261036 1.950851 1.811220 2.023820 2.081059 1.621614 1.706182 1.590390 1.889890 1.788469 1.203686 1.368707 1.210370 1.405403 1.219283 1.147497 1.253280 1.170905 1.375063 1.399183 1.440255 1.106495 1.435390 1.745679 1.015041 1.335954 1.397706 1.466415 1.399504 1.969115 1.504826 1.550533 1.492016 1.646710 1.607008 1.494562 1.510344 1.526689 1.448262 1.257389 1.679190 1.628436 1.569080 1.579728 1.509941 1.419422 1.614758 2.021440 1.513854 1.540759 1.268392 1.483550 1.799063 1.961137 1.614639 1.853315 1.884676 1.721109 1.932710 2.073904 1.873255 2.570748 2.620455 2.089027 1.944443 2.215932 2.497267 2.402772 2.317514 2.137880 2.009810 2.850089 2.647720 2.662898 2.570307 2.397005 2.334695 2.378861 2.473092 2.470088 2.658138 2.608733 2.701200 2.511619 2.679248 2.801766 2.725293 2.708027 2.855454 2.892371 2.864777 2.928174 2.901427 2.941484 2.883600 2.911962 3.014394 3.002768 2.880863 2.910755 2.661475 2.862849 2.708118 2.859179 2.789925 2.704546 2.672217 2.774403 2.659465 2.645996 2.713349 2.689430 2.711426 2.681820 2.895323 2.688807 2.857177 2.677086 2.976818 3.062681 2.979288 2.922444 2.991302 4.357780 5.042454 5.043879 5.214531 5.150676 13.843047 13.885194 13.878949 29.707151 57.405744 57.403542 57.392868 57.397650 57.399110 57.397990 57.399152 57.399397 57.389866 57.381858 57.382844 80.069780 105.849053 105.840949 105.850808 105.841965 495.127463 1.179516787366D+03 PT15155.900S Thu Nov 2 09:24:35 2017 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 38 S O O O O N C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H 0.205485 -0.305661 -0.221068 -0.395476 -0.228422 -0.061520 -0.537305 -0.057091 -0.590010 -0.642133 -0.579260 -0.581163 0.160372 0.261663 -0.490361 -0.680810 -0.874786 0.259549 0.380286 0.262554 0.221446 0.250329 0.311097 0.292514 0.300277 0.235227 0.251432 0.224277 0.283670 0.283231 0.245868 0.247873 0.253151 0.264531 0.273857 0.259651 0.257508 0.259216 0.00000 -14.15478 -10.04802 -9.98384 -9.98377 -9.97292 -9.96771 -9.95179 -9.95154 -9.93851 -9.93766 -9.92425 -9.88637 -7.68334 -5.70695 -5.70228 -5.69173 -1.02141 -0.95532 -0.94450 -0.89359 -0.81534 -0.75986 -0.74327 -0.71278 -0.70178 -0.69762 -0.66683 -0.62646 -0.60325 -0.57127 -0.54435 -0.52794 -0.49934 -0.48943 -0.47293 -0.46695 -0.45337 -0.44053 -0.43012 -0.42017 -0.41836 -0.40379 -0.39494 -0.39367 -0.38936 -0.38590 -0.38547 -0.37884 -0.37650 -0.37063 -0.36357 -0.35214 -0.34808 -0.33100 -0.32854 -0.31724 -0.30972 -0.29224 -0.28301 -0.27918 -0.27125 -0.24815 -0.19441 -0.16844 -0.15500 -0.13907 -0.06420 -0.01500 -0.00412 0.01189 0.01941 0.03356 0.03841 0.04128 0.04333 0.05931 0.07416 0.07807 0.08650 0.09470 0.09804 0.10644 0.11217 0.12318 0.12830 0.13421 0.14104 0.14372 0.14590 0.15002 0.15304 0.15784 0.16791 0.17014 0.17934 0.18577 0.19608 0.20081 0.20358 0.20724 0.21574 0.22170 0.24068 0.24508 0.25063 0.25179 0.25686 0.26100 0.26475 0.27064 0.27541 0.27980 0.28990 0.29634 0.30254 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1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 0.74104 1.22736 0.97746 1.00914 1.07203 0.86605 1.78821 1.80363 1.80330 0.21267 0.21080 0.21077 0.56663 0.75771 0.75445 0.32684 0.76328 0.75392 1.13242 0.85926 0.94567 0.92185 0.98190 1.19314 1.23232 0.18404 0.42857 0.44371 1.13253 0.85921 0.97071 0.85458 1.29637 1.04117 1.03636 0.46213 0.24506 0.40968 1.13245 0.85936 0.95179 0.87901 1.17250 1.12554 1.09471 0.40493 0.36381 0.46301 1.13255 0.85914 0.97835 0.85668 1.30179 1.04288 1.02907 0.44284 0.27898 0.30340 1.15951 0.83079 0.83499 0.76109 0.98959 0.98524 0.99933 0.15421 0.18635 0.17965 1.17438 0.81402 0.73662 0.66513 0.97328 0.83782 0.80092 0.14677 0.10982 0.12693 1.17451 0.81394 0.74655 0.58366 0.71280 0.84883 0.96348 -0.00172 0.03173 0.14513 1.17432 0.81417 0.73816 0.72145 0.70403 0.99742 0.96422 0.05028 0.23515 0.18814 1.17431 0.81413 0.73722 0.73696 0.97821 0.99091 0.69929 0.20072 0.21425 0.05129 1.17431 0.81420 0.73843 0.70188 0.92438 0.79392 0.95133 0.18171 0.10024 0.19867 1.17430 0.81412 0.72872 0.66961 0.90335 0.89256 0.87361 0.19006 0.17028 0.13230 1.17464 0.81410 0.79404 0.24574 0.84109 0.85168 0.74231 0.15929 0.05893 0.19571 1.17468 0.81395 0.80846 0.24577 0.83886 0.80886 0.77463 0.03670 0.09826 0.11463 1.17423 0.81418 0.72385 0.64785 0.85025 0.91790 0.92299 0.07001 0.17533 0.18253 1.17433 0.81425 0.71674 0.77682 0.81742 0.90919 0.91247 0.08820 0.22732 0.20966 1.17428 0.81440 0.72279 0.81256 0.85184 0.93197 0.90771 0.18249 0.22745 0.21020 0.51497 0.26427 0.49755 0.18684 0.50653 0.21681 0.51069 0.26602 0.51133 0.24758 0.49238 0.15868 0.48497 0.17576 0.50934 0.22994 0.51181 0.27377 0.51057 0.24503 0.51022 0.24794 0.50560 0.20514 0.50938 0.24076 0.51213 0.27369 0.50318 0.23205 0.50563 0.25071 0.50853 0.21772 0.50952 0.22773 0.50759 0.23450 0.50612 0.23812 0.50729 0.23139 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 38 S O O O O N C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H 0.154703 -0.322896 -0.307801 -0.447115 -0.225670 -0.080763 -0.385687 -0.018906 -0.587342 -0.597289 -0.579062 -0.548901 0.122459 0.285203 -0.479114 -0.646391 -0.835688 0.220752 0.315616 0.276658 0.223289 0.241097 0.348945 0.339276 0.260719 0.214423 0.244393 0.241847 0.289261 0.249865 0.214183 0.264773 0.243662 0.273750 0.262746 0.257918 0.255762 0.261323 0.00000 -1.35883781e+00 -4.86212204e+00 6.50544245e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.4538 -12.3583 1.6535 12.9379 -118.6435 -126.0877 -109.2453 -43.2346 2.9516 2.2299 -0.6513 -8.0955 8.7469 -43.2346 2.9516 2.2299 -111.0603 -35.9693 -25.2689 -10.1211 -94.5138 65.8581 27.5174 10.9983 -3.8381 29.1090 -7272.2665 -1949.2191 -571.7174 -910.1809 352.5379 -765.5101 82.4587 478.7384 23.9034 -1822.9686 -1382.4012 -379.6716 62.1573 201.8799 -140.3769 0 -1184.3610836 8.239E-9 4.823E-5 -0.4842578,-6.0188266,6.5030844,-32.1438384,2.1944607,1.6578396 C01 [X(C11H21N1O4S1)] -1.3588378 -4.862122 0.6505442 @ -0.000000324 -0.000024846 -0.000020309 0.000046435 -0.000038234 -0.000016805 0.000013291 -0.000112196 -0.000006629 0.000062430 -0.000130222 0.000006304 0.000004251 -0.000007177 -0.000028836 0.000014817 -0.000010085 -0.000018114 0.000200152 0.000024276 -0.000014077 -0.000125884 0.000118932 -0.000052889 0.000030530 -0.000007093 -0.000020219 -0.000018703 0.000026444 -0.000009985 -0.000003955 -0.000004594 0.000004993 0.000089435 -0.000086013 0.000052180 -0.000169895 0.000245350 0.000050230 -0.000047820 0.000038371 0.000082318 0.000007444 -0.000030775 -0.000032541 0.000006144 0.000022030 0.000010576 -0.000022446 0.000029634 -0.000009237 -0.000008908 0.000016105 0.000009664 -0.000115796 -0.000068757 0.000019261 0.000022831 0.000004939 0.000005607 -0.000005696 -0.000003434 0.000001986 -0.000004459 -0.000011471 -0.000000523 -0.000007994 0.000005602 -0.000000723 -0.000008524 -0.000024779 0.000001462 0.000013247 0.000001311 0.000005161 0.000006985 0.000010061 -0.000003670 0.000004604 -0.000000264 -0.000007325 0.000005650 -0.000004500 -0.000012205 0.000007305 -0.000001198 -0.000006405 -0.000013155 0.000006107 -0.000006313 0.000013647 0.000040671 -0.000000057 -0.000009527 0.000007850 0.000008751 0.000004173 0.000012126 -0.000001113 0.000006102 -0.000004247 0.000000486 -0.000005723 -0.000012092 -0.000002581 0.000002221 -0.000013063 0.000004856 0.000003892 -0.000009149 0.000003060 0.000003222 -0.000005621 0.000003663 242.18699999999984 AuxInfo=1/0/N:9,10,11,17,15,16,12,7,8,13,14,6,3,4,5,2,1/E:(1,2,3)(13,14)/CRV:10.3,11.3,12.4,13.1,14.1,15.1/rA:38SOO1O1O1N4CCCCCCC3C3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s2s7;s6;s6;s6;s8;s3s4s12;s2s5;s14;s1s15;s1;s7;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s15;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000194919 EM64L-G09RevD.01 2-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C11H21NO4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 242.18699999999984 0 1 AuxInfo=1/0/N:9,10,11,17,15,16,12,7,8,13,14,6,3,4,5,2,1/E:(1,2,3)(13,14)/CRV:10.3,11.3,12.4,13.1,14.1,15.1/rA:38SOO1O1O1N4CCCCCCC3C3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s2s7;s6;s6;s6;s8;s3s4s12;s2s5;s14;s1s15;s1;s7;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s15;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28293.inp" -scrdir="/scratch/" chk=000194919-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 000194919 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 32 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000321 0.000088 0.043794 0.015273 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.110222e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1390.4128240724 220 504 220 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 38 38 38 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 0 242.18699999999984 AuxInfo=1/0/N:9,10,11,17,15,16,12,7,8,13,14,6,3,4,5,2,1/E:(1,2,3)(13,14)/CRV:10.3,11.3,12.4,13.1,14.1,15.1/rA:38SOO1O1O1N4CCCCCCC3C3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s2s7;s6;s6;s6;s8;s3s4s12;s2s5;s14;s1s15;s1;s7;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s15;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.177971 0.000000 9.546249 4.896862 0.000000 9.336544 4.267695 2.338323 0.000000 4.737448 2.338502 5.427617 5.715480 0.000000 7.768255 3.023325 4.971431 3.050195 5.131327 0.000000 7.519588 2.457187 4.113743 2.786660 4.052054 1.565060 0.000000 6.599941 1.524476 3.578984 3.046445 2.798650 2.675531 1.531709 0.000000 9.284804 4.491199 5.267493 3.066799 6.458718 1.530437 2.479892 3.840565 0.000000 7.625226 3.140812 4.804042 2.920018 5.394103 1.530764 2.597856 3.016601 2.466456 0.000000 7.165209 3.226757 6.365961 4.563522 5.306034 1.521544 2.516859 3.480241 2.510034 2.484529 0.000000 7.228911 2.522157 2.449394 2.453275 3.524050 3.436329 2.636040 1.539574 4.391538 3.168098 4.548122 0.000000 8.810682 3.922288 1.273434 1.322798 4.920280 3.728214 3.016358 2.624464 4.128091 3.544375 5.133419 1.590883 0.000000 4.190313 1.406278 5.586491 5.430475 1.249266 4.392948 3.640372 2.495227 5.842497 4.520113 4.413640 3.324085 4.836459 0.000000 2.783518 2.403513 6.900215 6.587581 2.475283 5.176422 4.792088 3.821653 6.697469 5.109588 4.859245 4.533569 6.091430 1.521047 0.000000 1.891716 3.764807 7.940305 7.913435 2.873843 6.616190 6.072033 5.028757 8.117518 6.630946 6.237900 5.716395 7.281627 2.535143 1.535450 0.000000 1.881632 6.597631 10.662169 10.742949 5.554342 9.353699 8.899248 7.884861 10.860171 9.307419 8.789038 8.499220 10.076187 5.390184 4.245123 2.856928 0.000000 7.405797 2.754582 5.006933 3.819609 4.044035 2.130316 1.104549 2.169761 2.921197 3.434012 2.450264 3.548749 4.012394 3.706557 4.807024 5.955877 8.703331 0.000000 8.524663 3.394309 3.504062 2.146564 4.730306 2.142471 1.101184 2.121912 2.399546 3.059266 3.360702 2.750704 2.522167 4.509660 5.766859 7.005534 9.850775 1.818841 0.000000 6.702852 2.122643 3.733530 3.700793 2.334988 3.541401 2.111785 1.108434 4.565720 4.095658 4.210005 2.164459 3.080296 2.530971 4.024974 4.964951 7.770466 2.337451 2.492854 0.000000 9.666909 5.162326 6.142409 3.845255 7.281944 2.156749 3.449261 4.730285 1.102090 2.696289 2.717829 5.212808 4.983724 6.537698 7.210127 8.672856 11.330659 3.838041 3.483731 5.541166 0.000000 9.607217 4.873982 5.710537 3.705015 6.621564 2.156704 2.648480 4.163051 1.101843 3.429755 2.764307 4.945575 4.666086 6.122392 7.045315 8.373300 11.096664 2.705469 2.487944 4.665507 1.806370 0.000000 9.766784 4.758355 4.463326 2.204365 6.607500 2.120868 2.677575 3.839039 1.103649 2.629842 3.435338 4.037254 3.415171 6.102589 7.085507 8.503658 11.307824 3.376365 2.203727 4.551197 1.825656 1.816470 0.000000 8.274817 3.556239 3.901761 1.985609 5.587487 2.115282 2.745543 3.019467 2.648586 1.108889 3.416191 2.704281 2.688166 4.889731 5.670387 7.149953 9.883753 3.771725 2.838426 4.057256 3.037075 3.640595 2.328614 0.000000 6.597352 2.453326 5.024436 3.549115 4.724037 2.149594 2.864767 2.796060 3.423453 1.098653 2.681237 2.975855 3.812860 3.730501 4.143664 5.672826 8.295887 3.613144 3.563044 3.883625 3.685622 4.270420 3.644642 1.834101 0.000000 8.158099 4.080984 5.726109 3.687453 6.390422 2.138118 3.520878 4.098645 2.640452 1.102891 2.704524 4.240124 4.489738 5.432616 5.826387 7.360757 9.920573 4.230571 3.933020 5.165800 2.394766 3.660638 2.936095 1.834440 1.810916 0.000000 7.632786 3.815355 6.803659 5.052089 5.599160 2.153883 2.747593 3.914019 2.710388 3.442617 1.101766 5.155767 5.634719 4.861936 5.395427 6.640544 9.144326 2.265756 3.480088 4.412309 3.003985 2.504550 3.718336 4.245197 3.718293 3.673557 0.000000 7.606527 4.067652 7.067968 5.089092 6.249808 2.149263 3.476566 4.412929 2.773325 2.654557 1.101646 5.295164 5.804318 5.259487 5.496062 6.902851 9.322416 3.520876 4.208799 5.234424 2.522188 3.176168 3.738733 3.671490 2.934050 2.405746 1.802501 0.000000 6.065553 2.500262 6.452175 4.936537 4.532221 2.136217 2.708752 3.200752 3.450163 2.747557 1.099879 4.344843 5.250719 3.533369 3.808159 5.175336 7.695710 2.600030 3.742336 3.894230 3.736823 3.732572 4.240343 3.713958 2.483713 3.136004 1.805419 1.808303 0.000000 7.069817 2.940630 2.523978 3.354272 3.167876 4.471994 3.508923 2.164761 5.456883 4.216323 5.473378 1.102241 2.205098 3.279528 4.518648 5.473906 8.154806 4.267807 3.610543 2.334060 6.305078 5.938859 5.087839 3.768269 3.876039 5.280380 6.035038 6.266998 5.134865 0.000000 6.990030 2.599844 3.109656 2.739843 3.988519 3.443292 3.124223 2.178996 4.485926 2.701129 4.482788 1.104830 2.190050 3.495161 4.397818 5.691845 8.396913 4.090319 3.396236 3.044519 5.116924 5.228784 4.179868 2.280609 2.334530 3.675253 5.282423 5.047451 4.230669 1.786511 0.000000 2.953140 2.691725 6.826649 6.520244 3.125926 5.323102 5.121733 4.079006 6.845993 4.929877 5.138088 4.455188 6.020050 2.141713 1.107704 2.183794 4.540071 5.348173 6.051238 4.482143 7.276871 7.351499 7.153595 5.440021 3.869523 5.581479 5.852623 5.634141 4.129744 4.440559 4.073736 0.000000 2.945837 2.577773 7.410134 6.760422 3.219539 4.863184 4.713379 4.072796 6.363954 4.915869 4.245082 4.993446 6.469059 2.152762 1.106705 2.190554 4.572884 4.596727 5.774005 4.380731 6.768458 6.667749 6.908168 5.658822 4.002277 5.492750 4.740633 4.791204 3.148144 5.190353 4.815428 1.769802 0.000000 2.479733 4.130374 7.725736 8.011308 2.806698 7.121500 6.443817 5.211995 8.608795 7.041174 6.947345 5.665922 7.221949 2.805111 2.185057 1.102190 2.968833 6.435223 7.277652 5.060547 9.229489 8.902065 8.869756 7.412927 6.078582 7.845991 7.388383 7.654126 5.924493 5.221564 5.678627 2.532502 3.106841 0.000000 2.480107 4.058056 8.246728 8.211727 2.893183 6.787474 6.120371 5.204370 8.232435 7.041796 6.317450 6.101680 7.602777 2.807946 2.189639 1.102835 3.014045 5.816014 7.044313 4.960347 8.839006 8.343419 8.675589 7.584972 6.176609 7.795998 6.538985 7.062819 5.289720 5.874266 6.241926 3.106224 2.558106 1.792447 0.000000 2.489865 6.708243 10.818980 10.893068 5.502061 9.412716 8.864850 7.930259 10.881076 9.543750 8.790056 8.694561 10.238775 5.464889 4.478030 3.029062 1.101723 8.542673 9.807738 7.698196 11.396270 11.008451 11.369112 10.138254 8.590774 10.190388 9.015058 9.389915 7.720358 8.360703 8.714540 5.008005 4.720345 3.253140 2.770473 0.000000 2.436816 7.495335 11.640972 11.650747 6.608409 10.161145 9.814421 8.840620 11.670495 10.056664 9.516958 9.437384 11.023606 6.357274 5.103161 3.831740 1.100932 9.621046 10.794240 8.788203 12.072203 11.932326 12.154771 10.679121 9.025698 10.592340 9.893574 9.962301 8.419521 9.125746 9.258287 5.286966 5.315334 3.991195 4.029524 1.799639 0.000000 2.488174 6.716415 10.390757 10.698596 5.442620 9.612350 9.054463 7.900669 11.123487 9.493209 9.211258 8.355691 9.919119 5.437354 4.447658 3.024057 1.101646 8.944315 9.939947 7.736853 11.653328 11.396889 11.472067 9.960152 8.470799 10.175500 9.611894 9.796513 8.128285 7.882101 8.275743 4.636170 5.008757 2.718419 3.310663 1.808580 1.799280 0.000000 C11H21NO4S 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 0 242.18699999999984 AuxInfo=1/0/N:9,10,11,17,15,16,12,7,8,13,14,6,3,4,5,2,1/E:(1,2,3)(13,14)/CRV:10.3,11.3,12.4,13.1,14.1,15.1/rA:38SOO1O1O1N4CCCCCCC3C3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s2s7;s6;s6;s6;s8;s3s4s12;s2s5;s14;s1s15;s1;s7;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s15;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7137713 0.1593958 0.1391834 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= 11026 NPrTT= 54375 LenC2= 9456 LenP2D= 29858. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 2.94D-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= 209 209 209 209 209 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1183.88010984190 -1182.21132410979 1.668785732111 -1183.31135600975 -1.100031899962 -1182.32538172889 0.985974280857 -1184.28953593437 -1.964154205482 -1184.23359471208 0.055941222294 -1184.34071660890 -0.107121896821 -1184.35935906369 -0.018642454792 -1184.36074031906 -0.001381255365 -1184.36086314097 -0.000122821915 -1184.36087882677 -0.000015685794 -1184.36110726977 -0.000228443002 -1184.36110755249 -0.000000282722 -1184.36110765761 -0.000000105122 -1184.36110784017 -0.000000182561 -1184.36110793473 -0.000000094555 -1184.36110793702 -0.000000002293 -1184.36110793732 -0.000000000301 -1184.36110793742 -0.000000000099 -1184.36110793739 0.000000000027 -1184.36110794 20 1.179516632987e+03 -5.563644680271e+03 1.809354115273e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=301063859. IVT= 166834 IEndB= 166834 NGot= 939524096 MDV= 643857058 LenX= 643857058 LenY= 643808217 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 939523492 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=300908224. 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 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.06D-14 1.00D-09 XBig12= 2.48D+02 6.15D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.06D-14 1.00D-09 XBig12= 1.27D+02 1.85D+00. 114 vectors produced by pass 2 Test12= 1.06D-14 1.00D-09 XBig12= 2.69D-01 5.76D-02. 114 vectors produced by pass 3 Test12= 1.06D-14 1.00D-09 XBig12= 7.82D-05 6.83D-04. 59 vectors produced by pass 4 Test12= 1.06D-14 1.00D-09 XBig12= 6.36D-09 5.82D-06. 6 vectors produced by pass 5 Test12= 1.06D-14 1.00D-09 XBig12= 3.81D-13 6.42D-08. 1 vectors produced by pass 6 Test12= 1.06D-14 1.00D-09 XBig12= 1.74D-16 1.38D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 522 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 164.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 212.436 3.222 161.530 2.184 -7.974 119.521 298.687 4.676 296.078 7.603 -36.090 212.710 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2597.500S Thu Nov 2 09:35:28 2017 -88.08259 -18.82303 -18.78001 -18.67465 -18.67015 -14.15479 -10.04804 -9.98384 -9.98376 -9.97291 -9.96771 -9.95178 -9.95155 -9.93851 -9.93766 -9.92426 -9.88637 -7.68335 -5.70696 -5.70229 -5.69173 -1.02142 -0.95532 -0.94450 -0.89359 -0.81533 -0.75986 -0.74327 -0.71279 -0.70178 -0.69763 -0.66683 -0.62646 -0.60325 -0.57127 -0.54435 -0.52795 -0.49934 -0.48943 -0.47293 -0.46696 -0.45338 -0.44053 -0.43012 -0.42018 -0.41836 -0.40380 -0.39495 -0.39367 -0.38936 -0.38590 -0.38548 -0.37884 -0.37651 -0.37064 -0.36357 -0.35215 -0.34809 -0.33101 -0.32854 -0.31724 -0.30973 -0.29224 -0.28302 -0.27918 -0.27126 -0.24816 -0.19441 -0.16843 -0.15500 -0.13907 -0.06421 -0.01501 -0.00413 0.01188 0.01940 0.03355 0.03839 0.04128 0.04333 0.05930 0.07415 0.07806 0.08649 0.09469 0.09803 0.10644 0.11217 0.12318 0.12829 0.13420 0.14105 0.14372 0.14590 0.15002 0.15303 0.15784 0.16791 0.17014 0.17934 0.18574 0.19607 0.20081 0.20359 0.20724 0.21575 0.22171 0.24068 0.24508 0.25061 0.25180 0.25685 0.26096 0.26474 0.27063 0.27540 0.27980 0.28990 0.29630 0.30253 0.31492 0.31717 0.32222 0.32379 0.33970 0.34901 0.36148 0.37394 0.37917 0.39721 0.40650 0.42334 0.43104 0.43299 0.45707 0.46982 0.48575 0.49166 0.49691 0.51189 0.52939 0.55088 0.55911 0.59986 0.60576 0.61044 0.63098 0.65006 0.66076 0.69891 0.70633 0.71958 0.72760 0.76262 0.76714 0.78411 0.80822 0.83444 0.84193 0.86262 0.86569 0.87782 0.88835 0.89798 0.91278 0.92201 0.93651 0.94805 0.97780 0.99712 1.01330 1.01797 1.02424 1.03774 1.04233 1.06107 1.07495 1.08679 1.08905 1.09758 1.10999 1.11808 1.12831 1.15166 1.16444 1.17145 1.20585 1.23246 1.26214 1.27463 1.29893 1.33131 1.38596 1.39439 1.55283 1.65634 1.69510 1.76222 1.78363 5.13718 5.14114 5.23136 7.35950 22.37324 22.44462 22.47288 22.52077 22.52546 22.54528 22.55251 22.57366 22.61776 22.63342 22.64965 31.42541 41.49853 41.52900 41.58401 41.63940 191.59506 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 38 S O O O O N C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H 0.154734 -0.322751 -0.307793 -0.447111 -0.225499 -0.080746 -0.385540 -0.018949 -0.587401 -0.597371 -0.579067 -0.548570 0.122372 0.284670 -0.479016 -0.646457 -0.835735 0.220744 0.315602 0.276662 0.223295 0.241115 0.348948 0.339277 0.260744 0.214440 0.244396 0.241841 0.289251 0.249785 0.214098 0.264765 0.243680 0.273792 0.262769 0.257927 0.255763 0.261337 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 S O O O O N C C C C C C C C C C C 0.154734 -0.322751 -0.307793 -0.447111 -0.225499 -0.080746 0.150806 0.257713 0.225957 0.217090 0.196421 -0.084686 0.122372 0.284670 0.029429 -0.109896 -0.060708 0.00000 1.97223415e+00 4.64722657e+00 6.51029154e-01 2.12436022e+02 3.22204386e+00 1.61529733e+02 2.18384687e+00 -7.97379576e+00 1.19520950e+02 -6.3386 -0.0011 0.0009 0.0014 5.3195 14.3302 20.3154 29.5707 36.5332 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 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|A|A|A 19.7577 29.5228 36.2972 43.0511 46.7332 63.6937 81.9791 92.9838 98.9320 148.9023 160.8545 171.2736 182.7355 206.6119 240.0189 256.9356 259.4856 290.9777 294.0690 320.0942 325.1808 371.1644 390.8554 409.3533 425.3215 450.7466 458.8412 473.2144 546.3484 585.1935 592.3883 637.5540 667.9350 684.2196 711.6549 755.3971 776.3237 782.3178 832.6678 837.4832 878.9108 902.5893 933.1178 939.5546 959.5117 972.7100 982.2666 990.0126 998.7249 1060.5609 1069.2353 1103.7799 1110.1133 1117.7658 1134.7274 1138.5570 1167.9217 1199.9308 1223.5534 1235.6537 1246.3580 1249.2638 1260.2495 1267.9588 1297.5628 1328.4868 1336.0719 1353.5989 1356.7956 1384.0279 1406.8661 1411.5777 1420.8451 1443.5917 1445.0195 1451.4758 1451.7657 1458.7374 1463.8807 1469.0457 1475.2125 1479.8196 1481.3261 1499.6452 1543.6171 1590.7263 1647.9597 2923.2800 2990.1247 2995.4118 3003.5198 3007.3240 3014.4341 3023.0639 3026.0470 3028.9250 3046.3231 3076.3370 3095.4886 3097.3643 3103.5462 3112.7337 3117.2471 3123.8814 3127.9977 3132.7814 3142.1195 3146.5247 3.2528 7.7079 5.9684 4.7677 7.6341 2.2064 3.2669 3.8999 3.3364 5.1344 1.1392 3.4635 4.8183 5.0914 3.5710 1.6257 2.6288 2.7242 3.2816 1.4089 3.4824 1.6453 2.1470 1.3866 2.7578 2.2462 2.2282 3.6014 2.9535 4.4798 4.1322 6.2746 7.5399 4.9103 5.8594 4.1410 2.0966 1.7949 6.9797 3.2542 3.7310 4.2570 2.6729 3.0149 1.2691 2.1277 1.3671 1.4103 1.9706 1.2093 4.2004 1.8379 1.9186 1.3962 1.2783 1.7453 1.4823 3.1215 1.5741 1.7415 1.3232 1.3764 1.8068 1.1421 1.2858 1.3162 1.4861 1.2358 1.2923 1.1164 1.1967 1.1327 1.1499 1.0874 1.1335 1.0528 1.0917 1.0706 1.0750 1.0757 1.0622 1.0634 1.0644 1.0530 1.0546 7.0554 9.8732 1.0493 1.0326 1.0604 1.0291 1.0773 1.0331 1.0637 1.0608 1.0567 1.0992 1.0900 1.1022 1.1052 1.1084 1.1052 1.1059 1.1047 1.1038 1.1025 1.1043 1.1031 0.0007 0.0040 0.0046 0.0052 0.0098 0.0053 0.0129 0.0199 0.0192 0.0671 0.0174 0.0599 0.0948 0.1281 0.1212 0.0632 0.1043 0.1359 0.1672 0.0851 0.2170 0.1335 0.1933 0.1369 0.2939 0.2689 0.2764 0.4752 0.5194 0.9039 0.8544 1.5027 1.9819 1.3544 1.7484 1.3922 0.7445 0.6472 2.8512 1.3448 1.6981 2.0433 1.3712 1.5681 0.6884 1.1861 0.7772 0.8144 1.1581 0.8014 2.8293 1.3193 1.3930 1.0278 0.9698 1.3330 1.1913 2.6480 1.3884 1.5666 1.2110 1.2656 1.6907 1.0818 1.2755 1.3686 1.5630 1.3341 1.4017 1.2599 1.3955 1.3298 1.3678 1.3352 1.3946 1.3068 1.3556 1.3422 1.3573 1.3678 1.3620 1.3720 1.3761 1.3952 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