Gaussian 09 GINC-KIMIK2020 CBGUSER 000222651 EM64L-G09RevD.01 4-Dec-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 374.5384999999998 0 1 AuxInfo=1/0/N:16,18,23,14,21,10,11,13,22,12,8,17,24,20,9,15,19,1,3,2,7,5,6,4/CRV:2.3,3.3,4.3,5.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.1/rA:39ClClClOOOO1C3C3CCCC3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s4s8;s5;s6s10;s4;s8;s9;s5;s8;s1s13;s14s17;s6s7s12;s2s15;s15;s20;s21;s3s22s23;s10;s10;s11;s11;s12;s12;s13;s14;s16;s16;s16;s18;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9822.inp" -scrdir="/scratch/" chk=000222651.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 000222651 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 35 35 35 16 16 16 16 12 12 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 1 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R39 R40 1 2 3 4 4 5 5 6 6 7 8 8 8 9 10 10 10 11 11 12 12 12 13 13 14 14 15 15 16 16 16 17 18 20 21 21 22 22 23 23 17 20 24 9 12 10 15 11 19 19 9 13 16 14 11 25 26 27 28 19 29 30 17 31 18 32 20 21 33 34 35 18 36 22 23 37 24 38 24 39 1.7259 1.7101 1.7219 1.4027 1.4315 1.4495 1.3755 1.4569 1.3856 1.202 1.4144 1.4012 1.4859 1.3978 1.5253 1.1039 1.1108 1.1087 1.106 1.5205 1.1123 1.1067 1.3975 1.0909 1.3975 1.088 1.4156 1.3997 1.0961 1.1089 1.1009 1.3963 1.0896 1.3914 1.3981 1.0911 1.4009 1.0925 1.3961 1.0911 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 10 11 9 9 13 4 4 8 5 5 5 11 11 25 6 6 6 10 10 27 4 4 4 19 19 29 8 8 17 9 9 18 5 5 20 8 8 8 33 33 34 1 1 13 14 14 17 6 6 7 2 2 15 15 15 23 20 20 24 21 21 24 3 3 22 4 5 6 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 12 15 19 13 16 16 8 14 14 11 25 26 25 26 26 10 27 28 27 28 28 19 29 30 29 30 30 17 31 31 18 32 32 20 21 21 33 34 35 34 35 35 13 18 18 17 36 36 7 12 12 15 22 22 23 37 37 24 38 38 24 39 39 22 23 23 116.0517 119.1384 117.9451 117.4873 120.6424 121.8701 115.9342 121.0505 122.7677 110.7761 110.669 99.953 112.7003 112.4902 109.5599 109.3392 102.3483 109.3113 112.3213 112.6709 110.3236 110.2871 102.4679 112.5079 110.5169 111.1392 109.6068 119.5564 120.1797 120.2629 118.9902 120.6389 120.3639 113.1158 126.2857 120.5958 113.3186 110.6173 111.1517 107.4513 107.812 106.1557 118.6809 118.7407 122.5784 118.6171 120.6133 120.7687 121.7208 106.6176 131.6589 119.4744 120.2588 120.2668 119.2128 120.8806 119.8979 118.3165 120.7432 120.9402 119.5304 120.1235 120.3459 118.7441 119.1797 122.0762 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 9 9 9 15 15 15 10 10 19 19 19 11 11 13 13 16 16 9 9 16 16 9 9 9 13 13 13 4 4 8 8 5 5 5 25 25 25 26 26 26 4 4 29 29 30 30 8 8 31 31 9 9 32 32 5 5 21 21 5 5 20 20 1 1 13 13 2 2 15 15 15 15 37 37 20 20 38 38 21 21 39 39 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 9 9 12 12 12 10 10 10 15 15 11 11 11 19 19 9 9 9 9 13 13 13 13 16 16 16 16 16 16 14 14 14 14 11 11 11 11 11 11 11 11 11 19 19 19 19 19 19 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 18 18 18 18 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 8 14 19 29 30 11 25 26 20 21 10 27 28 7 12 4 14 4 14 17 31 17 31 33 34 35 33 34 35 18 32 18 32 6 27 28 6 27 28 6 27 28 6 7 6 7 6 7 1 18 1 18 17 36 17 36 2 22 2 22 23 37 23 37 14 36 14 36 24 38 24 38 24 39 24 39 3 23 3 23 3 22 3 22 126.4872 -59.0755 -81.9766 160.3506 42.7292 78.1693 -47.5821 -163.0174 172.4738 -8.1325 -89.9582 150.7749 33.8092 1.3766 -179.153 173.9111 -0.4211 -5.9433 179.7245 0.6165 -179.7496 -179.531 0.1029 -169.7075 -48.9712 68.6954 10.4446 131.1809 -111.1525 -174.0859 4.9459 -0.0364 178.9953 -112.9993 -0.1011 125.2365 11.6062 124.5043 -110.1581 136.0754 -111.0264 14.3112 175.0758 -5.5271 -72.3367 107.0604 49.5899 -131.013 179.5774 -0.3846 -0.0562 179.9818 0.2899 179.9493 -178.7446 0.9148 -0.2443 179.7187 -179.6765 0.2865 -179.7724 -0.8455 -0.4202 178.5067 179.9538 0.295 -0.0842 -179.7431 -179.9754 -0.0758 0.0619 179.9615 0.2068 -179.9618 -178.7309 1.1006 179.8335 -0.279 -0.066 179.8216 -179.9677 0.1453 0.2012 -179.6858 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 200 234 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 39 39 39 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= 17391 NPrTT= 86451 LenC2= 12936 LenP2D= 39230. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 5.21D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 Using GEDIIS/GDIIS optimizer. local minimum Step number 34 out of a maximum of 200 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00024 0.00077 0.00237 0.00512 0.00802 0.01072 0.01570 0.01774 0.01861 0.01999 0.02007 0.02016 0.02059 0.02069 0.02096 0.02106 0.02114 0.02116 0.02119 0.02127 0.02129 0.02133 0.02148 0.02164 0.02224 0.02379 0.02640 0.03872 0.04938 0.05457 0.05754 0.05813 0.06234 0.07201 0.07415 0.07520 0.11640 0.11860 0.12030 0.13876 0.14128 0.14841 0.15522 0.15695 0.15967 0.15999 0.16007 0.16021 0.16033 0.16039 0.16167 0.17924 0.21053 0.22162 0.22625 0.22815 0.23492 0.23748 0.23913 0.24348 0.24738 0.24812 0.24986 0.25002 0.25027 0.25105 0.25548 0.26132 0.26854 0.28634 0.29787 0.31184 0.32316 0.32545 0.32577 0.32728 0.32799 0.33039 0.33105 0.33322 0.33476 0.33702 0.34056 0.34154 0.34332 0.34529 0.34547 0.34686 0.34708 0.34849 0.35248 0.37187 0.37361 0.40952 0.41550 0.41921 0.42183 0.42633 0.43584 0.44583 0.45186 0.45537 0.45951 0.46243 0.46503 0.46717 0.47029 0.49117 0.53278 0.56765 0.99981 RFO step: Lambda=-1.74512725D-07. 1 2 3 0.00230636 0.00000164 0.00000000 0.00000129 0.00000098 0.00000098 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 R39 R40 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 D83 D84 3.45163 3.42274 3.44206 2.67637 2.73357 2.78168 2.64164 2.82733 2.65499 2.35124 2.69237 2.66971 2.86027 2.66855 2.92095 2.09233 2.07937 2.07932 2.08329 2.89771 2.08498 2.09334 2.66350 2.06784 2.67263 2.06712 2.68595 2.67853 2.08383 2.08865 2.08844 2.65253 2.06623 2.65564 2.67060 2.06616 2.66395 2.06493 2.65530 2.06606 2.07385 2.08290 2.01314 2.05751 2.10153 2.12413 1.99283 2.16913 2.12111 1.97317 1.93176 1.79951 1.93326 1.92631 1.89429 1.96069 1.82136 1.88440 1.93578 1.93138 1.92690 1.96862 1.84094 1.96676 1.89237 1.91122 1.87921 2.09951 2.08707 2.09661 2.09194 2.12527 2.06585 2.03138 2.18336 2.06844 1.93889 1.93418 1.93958 1.89554 1.89606 1.85704 2.07639 2.08139 2.12540 2.07088 2.10333 2.10897 2.16321 1.89401 2.22587 2.08612 2.07532 2.12174 2.10539 2.10059 2.07672 2.06752 2.10012 2.11554 2.08075 2.09905 2.10337 2.07345 2.08723 2.12250 -3.13013 -0.00498 -1.37435 2.84637 0.80079 1.36576 -0.81467 -2.83744 3.01142 -0.13041 -1.39918 2.78554 0.73527 0.02627 -3.12897 3.11952 -0.00613 -0.02745 3.13008 -0.00012 3.14078 -3.13626 0.00465 3.12999 -1.04427 1.01674 -0.01720 2.09173 -2.13045 -3.11657 0.04208 0.00742 -3.11711 -1.98214 0.04871 2.19345 0.19748 2.22833 -1.91012 2.29585 -1.95648 0.18825 -3.10050 0.02681 -1.06840 2.05891 0.97749 -2.17839 -3.14134 0.00519 0.00095 -3.13572 -0.00230 -3.13779 3.12280 -0.01268 0.00186 -3.13493 -3.13950 0.00689 3.13410 -0.04102 -0.00774 3.10032 -3.14059 -0.00512 -0.00394 3.13153 -3.13739 -0.00017 -0.00057 3.13666 0.00232 3.13795 -3.10619 0.02944 3.14086 -0.00513 0.00367 3.14087 3.14144 0.00427 0.00583 -3.13134 -0.00003 0.00000 -0.00003 -0.00011 -0.00011 0.00002 0.00006 0.00004 -0.00004 -0.00006 0.00003 -0.00004 0.00000 -0.00004 0.00004 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00002 0.00000 0.00002 0.00000 -0.00002 -0.00003 -0.00001 0.00000 0.00001 -0.00004 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00005 -0.00004 0.00002 -0.00003 0.00001 -0.00001 0.00004 -0.00002 0.00005 -0.00001 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0.00004 3.45149 3.42265 3.44191 2.67614 2.73336 2.78172 2.64171 2.82739 2.65490 2.35119 2.69244 2.66962 2.86028 2.66848 2.92099 2.09233 2.07938 2.07931 2.08330 2.89775 2.08502 2.09335 2.66357 2.06783 2.67269 2.06714 2.68594 2.67848 2.08381 2.08864 2.08848 2.65246 2.06624 2.65562 2.67059 2.06618 2.66393 2.06494 2.65533 2.06607 2.07379 2.08292 2.01311 2.05756 2.10144 2.12417 1.99281 2.16921 2.12103 1.97341 1.93162 1.79943 1.93325 1.92630 1.89428 1.96071 1.82138 1.88432 1.93589 1.93134 1.92688 1.96865 1.84100 1.96682 1.89220 1.91125 1.87918 2.09954 2.08706 2.09659 2.09196 2.12537 2.06573 2.03138 2.18332 2.06848 1.93887 1.93430 1.93943 1.89571 1.89603 1.85697 2.07638 2.08147 2.12532 2.07093 2.10322 2.10901 2.16317 1.89408 2.22583 2.08616 2.07533 2.12168 2.10538 2.10058 2.07674 2.06757 2.10008 2.11553 2.08076 2.09900 2.10341 2.07343 2.08730 2.12245 -3.13018 -0.00567 -1.37354 2.84732 0.80170 1.36480 -0.81569 -2.83834 3.01114 -0.13085 -1.39862 2.78596 0.73573 0.02589 -3.12956 3.11914 -0.00590 -0.02765 3.13050 -0.00012 3.14059 -3.13645 0.00426 3.13165 -1.04233 1.01857 -0.01534 2.09386 -2.12842 -3.11618 0.04237 0.00714 -3.11749 -1.98294 0.04800 2.19276 0.19667 2.22761 -1.91081 2.29502 -1.95722 0.18754 -3.10187 0.02523 -1.06978 2.05731 0.97600 -2.18009 -3.14140 0.00500 0.00108 -3.13570 -0.00221 -3.13777 3.12300 -0.01256 0.00179 -3.13512 -3.13943 0.00684 3.13431 -0.04089 -0.00769 3.10029 -3.14057 -0.00503 -0.00380 3.13174 -3.13751 -0.00019 -0.00058 3.13674 0.00232 3.13785 -3.10611 0.02942 3.14090 -0.00506 0.00361 3.14084 3.14140 0.00421 0.00589 -3.13130 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000114 0.000020 0.009201 0.002306 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.535373e-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 R39 R40 1 2 3 4 4 5 5 6 6 7 8 8 8 9 10 10 10 11 11 12 12 12 13 13 14 14 15 15 16 16 16 17 18 20 21 21 22 22 23 23 17 20 24 9 12 10 15 11 19 19 9 13 16 14 11 25 26 27 28 19 29 30 17 31 18 32 20 21 33 34 35 18 36 22 23 37 24 38 24 39 1.8265 1.8112 1.8215 1.4163 1.4465 1.472 1.3979 1.4962 1.405 1.2442 1.4247 1.4127 1.5136 1.4121 1.5457 1.1072 1.1004 1.1003 1.1024 1.5334 1.1033 1.1077 1.4095 1.0943 1.4143 1.0939 1.4213 1.4174 1.1027 1.1053 1.1052 1.4037 1.0934 1.4053 1.4132 1.0934 1.4097 1.0927 1.4051 1.0933 -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 = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 10 11 9 9 13 4 4 8 5 5 5 11 11 25 6 6 6 10 10 27 4 4 4 19 19 29 8 8 17 9 9 18 5 5 20 8 8 8 33 33 34 1 1 13 14 14 17 6 6 7 2 2 15 15 15 23 20 20 24 21 21 24 3 3 22 4 5 6 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 12 15 19 13 16 16 8 14 14 11 25 26 25 26 26 10 27 28 27 28 28 19 29 30 29 30 30 17 31 31 18 32 32 20 21 21 33 34 35 34 35 35 13 18 18 17 36 36 7 12 12 15 22 22 23 37 37 24 38 38 24 39 39 22 23 23 118.8226 119.3416 115.3446 117.8866 120.4089 121.7037 114.1805 124.282 121.5306 113.0545 110.6816 103.1046 110.7679 110.3692 108.5347 112.3395 104.3563 107.9679 110.9123 110.6602 110.4032 112.7937 105.4784 112.6873 108.4246 109.5047 107.6705 120.2929 119.5801 120.1269 119.8593 121.7692 118.3645 116.3897 125.0973 118.513 111.0904 110.8203 111.1299 108.6066 108.6361 106.4008 118.9684 119.2546 121.7764 118.6524 120.5118 120.8349 123.9429 108.5188 127.533 119.526 118.9068 121.5666 120.6301 120.3552 118.9874 118.4599 120.3281 121.2115 119.2182 120.2666 120.5144 118.7998 119.5894 121.6103 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D82 D83 12 12 9 9 9 15 15 15 10 10 19 19 19 11 11 13 13 16 16 9 9 16 16 9 9 9 13 13 13 4 4 8 8 5 5 5 25 25 25 26 26 26 4 4 29 29 30 30 8 8 31 31 9 9 32 32 5 5 21 21 5 5 20 20 1 1 13 13 2 2 15 15 15 15 37 37 20 20 38 38 21 21 39 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 9 9 12 12 12 10 10 10 15 15 11 11 11 19 19 9 9 9 9 13 13 13 13 16 16 16 16 16 16 14 14 14 14 11 11 11 11 11 11 11 11 11 19 19 19 19 19 19 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 18 18 18 18 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 8 14 19 29 30 11 25 26 20 21 10 27 28 7 12 4 14 4 14 17 31 17 31 33 34 35 33 34 35 18 32 18 32 6 27 28 6 27 28 6 27 28 6 7 6 7 6 7 1 18 1 18 17 36 17 36 2 22 2 22 23 37 23 37 14 36 14 36 24 38 24 38 24 39 24 39 3 23 3 23 3 22 3 -179.343 -0.2853 -78.7444 163.0849 45.8817 78.2521 -46.6774 -162.5734 172.5418 -7.4722 -80.1673 159.5998 42.1277 1.5054 -179.2768 178.7355 -0.3511 -1.573 179.3404 -0.0071 179.9536 -179.6943 0.2663 179.3353 -59.8323 58.255 -0.9852 119.8472 -122.0655 -178.5666 2.4111 0.425 -178.5973 -113.5682 2.7909 125.6752 11.3146 127.6737 -109.442 131.5427 -112.0981 10.7861 -177.6456 1.5362 -61.2149 117.9669 56.0059 -124.8124 -179.9854 0.2971 0.0542 -179.6633 -0.1319 -179.7819 178.9235 -0.7266 0.1068 -179.6182 -179.8802 0.3948 179.571 -2.3505 -0.4433 177.6352 -179.9423 -0.2934 -0.2256 179.4232 -179.7593 -0.0095 -0.0326 179.7172 0.1331 179.7912 -177.9714 1.6867 179.9577 -0.2938 0.2103 179.9587 179.9913 0.2448 0.334 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 374.5384999999998 AuxInfo=1/0/N:16,18,23,14,21,10,11,13,22,12,8,17,24,20,9,15,19,1,3,2,7,5,6,4/CRV:2.3,3.3,4.3,5.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.1/rA:39ClClClOOOO1C3C3CCCC3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s4s8;s5;s6s10;s4;s8;s9;s5;s8;s1s13;s14s17;s6s7s12;s2s15;s15;s20;s21;s3s22s23;s10;s10;s11;s11;s12;s12;s13;s14;s16;s16;s16;s18;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 13.855201 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1.405304 2.834043 0.000000 12.522530 4.627359 2.796361 6.944933 3.770813 4.418016 6.325931 9.326886 8.156316 4.351633 4.655935 5.700603 10.573664 8.419952 2.459152 9.403697 10.767571 9.795950 5.456098 2.816144 1.413221 2.457247 0.000000 13.864965 4.086319 1.821460 8.331500 4.216158 5.632217 7.531953 10.709281 9.534536 5.156272 5.617177 7.082726 11.951723 9.761886 2.821289 10.771198 12.123697 11.123481 6.738169 2.418730 2.431091 1.409700 1.405124 0.000000 9.994796 4.916341 6.773663 4.953273 2.131652 2.542078 3.009559 6.967236 5.930114 1.107216 2.197454 4.060182 8.099469 6.234318 2.705235 7.127239 8.316016 7.492060 2.922223 4.025698 2.788487 5.045951 4.119501 5.059690 0.000000 10.174393 4.649977 7.884183 6.002917 2.027817 3.333090 3.396993 7.709037 6.677827 1.100353 2.187229 5.175873 8.640811 6.716043 3.304021 8.066285 8.663600 7.783314 3.732713 4.394639 3.978683 5.690486 5.375559 6.075528 1.792001 0.000000 9.772940 4.950292 6.901144 5.707472 2.536665 2.065331 3.783513 7.650799 6.313235 2.194097 1.100328 4.430904 8.525208 5.970165 3.030858 8.322881 8.265264 7.076827 3.302194 4.167143 3.203863 5.155116 4.407950 5.233479 2.977036 2.882260 0.000000 8.502297 6.033234 8.420770 4.985747 3.291481 2.114586 2.494225 6.574440 5.351463 2.192487 1.102431 4.030819 7.330964 4.986843 4.223013 7.317853 7.060986 5.970567 2.584376 5.473273 4.421120 6.604001 5.758299 6.702685 2.874534 2.325762 1.808830 0.000000 7.878448 8.168349 7.524763 2.040018 5.526248 2.636045 3.163566 4.410573 3.327094 4.543404 4.053445 1.103324 5.689812 3.956166 5.398318 4.580083 6.064947 5.359092 2.153617 6.718443 4.356067 7.150099 4.975589 6.376044 3.909624 5.325785 4.639203 4.552454 0.000000 6.756866 8.806477 8.444877 2.134406 6.096690 2.613374 3.212862 4.062187 2.711954 5.054397 4.035467 1.107747 5.047943 2.721648 6.126158 4.788578 5.037309 4.070315 2.170877 7.461064 5.211497 7.973285 5.904057 7.270933 4.770699 5.764331 4.461222 4.263366 1.785052 0.000000 2.917025 13.774905 14.099970 4.555546 10.829208 7.794348 6.182818 2.172437 3.427671 9.403163 8.734301 5.855536 1.094251 3.918544 11.307864 2.768826 2.175363 3.443363 6.477701 12.725907 10.637574 13.461021 11.494163 12.874357 8.963960 9.511493 9.558380 8.320968 6.576507 6.069054 0.000000 4.955259 9.834011 10.352457 2.796486 7.002866 3.614096 3.208841 3.473862 2.194826 5.774521 4.561884 2.624604 3.917954 1.093874 7.406056 4.743713 3.407519 2.160267 2.864729 8.773831 6.801646 9.513513 7.720089 9.024723 5.733298 6.157598 5.059421 4.233169 3.692783 2.193050 5.012017 0.000000 5.272114 13.036621 12.960779 3.862684 10.185007 7.426223 5.867422 2.169822 3.467221 8.822960 8.469096 5.308443 2.658539 4.644515 10.509615 1.102716 4.064288 4.890578 6.080627 11.882543 9.743003 12.504978 10.478732 11.840253 8.135765 9.013955 9.376667 8.297720 5.675274 5.841307 2.410005 5.619355 0.000000 6.018129 11.328602 11.508217 2.757196 8.509992 6.011766 4.388185 2.168363 2.864532 7.164247 6.973251 4.105643 3.280923 4.199226 8.858367 1.105265 4.481631 4.870149 4.665552 10.217844 8.164673 10.884152 8.970780 10.298653 6.424774 7.347461 7.935187 6.874238 4.396403 4.890104 3.532454 4.967936 1.793140 0.000000 6.039107 11.976583 11.379806 2.716874 9.198463 6.343982 5.254735 2.172167 2.858846 7.941034 7.563357 4.064394 3.296783 4.202898 9.325574 1.105152 4.497290 4.881797 5.129979 10.667645 8.406096 11.154559 8.999079 10.372944 7.191145 8.330139 8.386962 7.598725 4.214739 4.585057 3.553115 4.975390 1.793380 1.769960 0.000000 2.930776 12.005742 12.805669 4.675737 9.187629 5.995101 5.145045 3.954755 3.440447 7.915156 6.694079 4.992628 3.448345 2.183120 9.742116 5.468207 2.176951 1.093399 5.188896 11.096572 9.242909 11.906496 10.190874 11.474764 7.963050 8.085695 7.158965 6.092252 6.054643 4.581040 4.344429 2.489224 5.963743 5.941761 5.956543 0.000000 10.520939 4.983179 4.961909 5.074688 2.781250 2.345997 4.163969 7.412276 6.211262 2.640574 2.749459 3.812231 8.615134 6.447282 2.184234 7.613054 8.775984 7.815050 3.325897 3.437875 1.093362 3.926889 2.165701 3.416781 2.321149 3.727859 2.863362 3.816611 3.295465 4.159151 9.554516 5.777169 8.700501 7.154202 7.370855 8.236711 0.000000 15.418834 2.904528 2.929133 10.081325 4.568172 7.033779 8.800137 12.414863 11.223532 5.892981 6.581086 8.826094 13.616891 11.363422 3.454947 12.515522 13.723536 12.678697 8.201289 2.172486 3.926746 1.092712 3.449531 2.185804 6.045564 6.558645 6.094160 7.560082 8.235195 9.050575 14.550388 10.576046 13.577644 11.946457 12.225000 12.952428 5.019574 0.000000 12.291777 5.720631 2.930855 6.634239 4.670421 4.582575 6.484229 9.011422 7.879059 5.014395 5.139344 5.438355 10.278609 8.209916 3.449578 9.037313 10.522807 9.595857 5.495226 3.909430 2.179463 3.446052 1.093314 2.174805 4.647441 6.078578 4.951687 6.222267 4.601515 5.576372 11.177801 7.561781 10.101262 8.694338 8.522650 10.035432 2.494326 4.351472 0.000000 0.4202354 0.0502706 0.0470731 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= 256 257 257 257 257 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 17391 NPrTT= 86451 LenC2= 12652 LenP2D= 38253. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 5.87D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 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= 253 253 253 253 253 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -2335.94259935637 -2335.96024985596 -0.017650499591 -2336.21767699417 -0.257427138207 -2335.18596922804 1.031707766133 -2336.23936468438 -1.053395456344 -2336.35399274153 -0.114628057145 -2336.35541571921 -0.001422977680 -2336.35572189186 -0.000306172650 -2336.35577064089 -0.000048749037 -2336.35577658713 -0.000005946233 -2336.35575567636 0.000020910762 -2336.35575915272 -0.000003476353 -2336.35575740202 0.000001750693 -2336.35575948923 -0.000002087203 -2336.35575955457 -0.000000065344 -2336.35575955569 -0.000000001121 -2336.35575955579 -0.000000000101 -2336.35575955578 0.000000000018 -2336.35575956 18 2.329461134604e+03 -1.007799377069e+04 3.129100729129e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 281464 IEndB= 281464 NGot= 939524096 MDV= 939346003 LenX= 939346003 LenY= 939259126 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -3.28706317e-02 -4.86755155e-02 1.42569254e-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 38 39 17 17 17 8 8 8 8 6 6 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 1 0.039850289 -0.016856310 -0.018958381 -0.021040498 0.022722182 -0.036761267 -0.027240915 -0.028189107 0.027607917 0.003875166 0.005506575 0.008392636 -0.000857317 0.007581532 -0.005451400 -0.001982156 -0.019545411 0.010732066 0.035767328 0.051689218 -0.025752767 0.001167969 -0.003660377 -0.000290650 0.005037125 0.006373666 0.000507583 -0.005466429 0.015081566 -0.016493988 0.002766338 -0.006221013 -0.007975556 -0.001208284 0.005154412 0.016137911 0.000812332 0.002510485 -0.001216796 -0.002676705 -0.001720451 0.000795680 -0.007980234 -0.000097748 -0.004871925 -0.010193674 0.015545693 0.000095155 -0.018874169 0.007701028 0.009211229 -0.001509939 -0.008059355 0.000106732 -0.033544251 -0.046464080 0.021937084 0.013960423 -0.018241894 0.027924755 0.007633239 0.002719362 0.001872922 -0.004891107 -0.001608341 0.000335317 0.003118749 -0.003521588 0.006058047 0.015136072 0.014969231 -0.014392990 0.003159211 -0.000135313 0.001464386 0.007599370 -0.003470575 0.005518852 -0.001111525 0.008176639 -0.002754956 -0.002170890 0.000574540 0.001054641 -0.004953706 -0.004057936 -0.008374576 -0.003905936 0.001758936 -0.002194902 0.001403833 0.001261026 -0.001057323 -0.002420781 -0.003386244 0.002790204 0.005597095 -0.000237601 -0.002352241 0.003525804 -0.001027695 0.001973824 0.000019055 0.001524456 0.003402897 0.001297727 -0.002612223 -0.000328182 0.000658075 -0.000593995 -0.000137303 -0.000484746 0.000041893 -0.000072301 0.000128062 -0.001185180 0.001517668 0.051689218 0.013242142 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2336.38448315327 -2336.38483116151 -0.000348008240 -2336.38481408135 0.000017080156 -2336.38483434183 -0.000020260475 -2336.38498758586 -0.000153244035 -2336.38498805463 -0.000000468761 -2336.38498719887 0.000000855754 -2336.38498993684 -0.000002737966 -2336.38499024061 -0.000000303770 -2336.38499024324 -0.000000002637 -2336.38499024363 -0.000000000389 -2336.38499024364 -0.000000000005 -2336.38499024370 -0.000000000056 -2336.38499024 13 2.327998397050e+03 -9.959347351837e+03 3.070531746628e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 281464 IEndB= 281464 NGot= 939524096 MDV= 939346003 LenX= 939346003 LenY= 939259126 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. Fock matrices will be formed incrementally for 20 cycles. 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 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 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 V V V V V V V V V V V V V V V -100.713746 -100.713004 -100.701377 -18.842120 -18.819193 -18.817110 -18.799005 -10.063204 -9.998932 -9.997374 -9.989754 -9.987496 -9.984012 -9.980665 -9.979604 -9.966131 -9.941568 -9.938427 -9.936522 -9.932362 -9.927034 -9.926128 -9.922332 -9.897855 -9.192579 -9.191982 -9.180390 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34.894477 57.407912 57.408561 57.406102 57.407778 57.405543 57.407244 57.389585 57.404376 57.380452 57.406846 57.395256 57.395052 57.398080 57.396837 57.394087 57.383626 57.384532 105.847996 105.841950 105.841686 105.841072 561.873212 561.921549 561.988839 2.327998397050D+03 PT17252.200S Mon Dec 4 13:06:20 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 39 Cl Cl Cl O O O O C C 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 H -0.018146 0.037612 -0.008236 -0.271244 -0.243041 -0.267542 -0.189490 0.383555 0.242101 -0.330325 -0.324327 -0.419971 -0.376522 -0.358933 0.481274 -0.835912 -0.153859 -0.216614 0.257079 -0.346819 -0.296615 -0.191373 -0.236499 -0.157630 0.233548 0.251075 0.268797 0.257334 0.261666 0.243124 0.265534 0.240255 0.217421 0.293029 0.240040 0.255544 0.283711 0.277345 0.253055 0.00000 -18.81711 -18.79901 -10.06320 -9.99893 -9.99737 -9.98975 -9.98750 -9.98401 -9.98066 -9.97960 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6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 0.74383 1.22403 0.97455 1.01043 1.08695 0.92892 1.78589 1.80146 1.80024 0.22865 0.22762 0.22792 0.70834 0.90468 0.88686 0.64783 0.94681 0.93264 0.74384 1.22401 0.97477 1.01001 1.09252 0.92380 1.79919 1.80167 1.78644 0.22741 0.22781 0.22853 0.88033 0.90519 0.71637 0.86947 0.95547 0.64740 0.74383 1.22402 0.97461 1.01037 1.08876 0.92854 1.79618 1.80169 1.78962 0.22775 0.22790 0.22832 0.84038 0.90441 0.75638 0.83377 0.96188 0.71125 1.13231 0.85936 0.94310 0.90832 0.95838 1.21398 1.26307 0.15007 0.38557 0.43874 1.13233 0.85934 0.94620 0.90011 1.01077 1.29089 1.12889 0.20112 0.45339 0.32457 1.13242 0.85928 0.94978 0.90260 1.07392 1.22245 1.11423 0.26970 0.42231 0.32893 1.13256 0.85910 0.98033 0.85996 1.19818 1.03467 1.13685 0.38756 0.31256 0.29818 1.17438 0.81397 0.75647 0.39453 0.90059 0.86448 0.82060 -0.16700 -0.00614 0.10622 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0.95160 0.80108 0.88515 0.16750 0.25658 -0.01641 1.17436 0.81407 0.75282 0.51330 0.95551 0.78936 0.87973 0.17169 0.20115 -0.05567 1.17437 0.81409 0.75189 0.53328 0.89846 0.78359 0.93564 -0.04021 0.22677 0.15483 1.17447 0.81403 0.74730 0.64935 0.88640 0.84110 0.81562 -0.03222 0.23762 -0.02557 0.50980 0.25300 0.51226 0.22701 0.50975 0.22087 0.50974 0.23210 0.50730 0.22066 0.50618 0.24798 0.51204 0.22573 0.51572 0.25121 0.51127 0.27024 0.50561 0.24706 0.50634 0.25388 0.51153 0.23416 0.51055 0.21622 0.50667 0.21059 0.51101 0.23308 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 39 Cl Cl Cl O O O O C C 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 H -0.067622 -0.014239 -0.049662 -0.252907 -0.247625 -0.275613 -0.199942 0.341896 0.259703 -0.323975 -0.320067 -0.426999 -0.364166 -0.328396 0.464724 -0.783101 -0.106599 -0.241143 0.248910 -0.286688 -0.299804 -0.196321 -0.232724 -0.108085 0.237196 0.260737 0.269373 0.258167 0.272044 0.245839 0.262234 0.233077 0.218484 0.247332 0.239781 0.254308 0.273226 0.282734 0.255913 0.00000 -1.71729679e-02 -2.79067657e-01 4.60449274e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0436 -0.7093 1.1703 1.3692 -202.8319 -159.1209 -162.3171 5.0742 6.6142 5.9288 -28.0753 15.6357 12.4395 5.0742 6.6142 5.9288 151.2949 -82.0363 51.2096 89.0130 21.6783 57.8628 94.4595 -32.4819 15.8394 10.0486 -25716.7919 -882.4338 -2342.7948 811.7146 419.2933 348.3808 50.3615 27.7242 32.4190 -4165.2351 -4715.7779 -538.8008 158.5860 22.1215 128.7436 0 -2336.3849902 3.951E-9 3.322E-5 -20.8732788,11.624787,9.2484919,3.7725113,4.9175046,4.4079158 C01 [X(C17H15Cl3O4)] -0.017173 -0.2790677 0.4604493 @ -0.000026872 0.000012378 0.000015986 0.000001941 0.000000835 0.000003025 0.000007687 0.000011703 -0.000027287 0.000009340 -0.000095422 -0.000049249 0.000013914 0.000020978 -0.000055157 0.000069328 0.000012609 0.000020557 -0.000033209 -0.000032676 0.000041218 0.000087056 -0.000019820 -0.000011585 -0.000158722 0.000021930 -0.000034311 0.000011324 0.000012698 0.000003892 -0.000017108 -0.000008598 -0.000007471 0.000137802 0.000070245 0.000029278 -0.000031923 0.000011406 0.000063600 -0.000018912 0.000054524 0.000050081 -0.000048741 -0.000004491 0.000089368 0.000010532 0.000039396 -0.000020968 -0.000002177 -0.000059598 -0.000045664 0.000063706 0.000024145 0.000010877 -0.000012623 0.000001779 -0.000046709 0.000017427 0.000008016 -0.000005152 -0.000007065 -0.000003810 -0.000027705 0.000008956 0.000001487 0.000011563 -0.000008784 0.000008048 -0.000003220 -0.000016041 -0.000006971 0.000003492 -0.000004886 0.000001004 -0.000019083 -0.000013858 0.000006537 -0.000002381 0.000003735 -0.000005204 0.000001703 0.000008194 -0.000008664 0.000007112 -0.000020433 0.000001591 -0.000000974 -0.000013938 -0.000006240 0.000012225 -0.000002291 -0.000000110 -0.000007065 0.000010378 -0.000018724 -0.000008450 -0.000005243 -0.000011804 -0.000006235 -0.000019316 -0.000012602 0.000012214 0.000002218 -0.000012100 0.000008101 -0.000013322 -0.000008085 0.000005633 0.000003610 -0.000009519 -0.000003908 0.000000724 0.000002110 -0.000003773 0.000007593 0.000001025 -0.000003582 374.5384999999998 AuxInfo=1/0/N:16,18,23,14,21,10,11,13,22,12,8,17,24,20,9,15,19,1,3,2,7,5,6,4/CRV:2.3,3.3,4.3,5.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.1/rA:39ClClClOOOO1C3C3CCCC3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s4s8;s5;s6s10;s4;s8;s9;s5;s8;s1s13;s14s17;s6s7s12;s2s15;s15;s20;s21;s3s22s23;s10;s10;s11;s11;s12;s12;s13;s14;s16;s16;s16;s18;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000222651 EM64L-G09RevD.01 4-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C17H15Cl3O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 374.5384999999998 0 1 AuxInfo=1/0/N:16,18,23,14,21,10,11,13,22,12,8,17,24,20,9,15,19,1,3,2,7,5,6,4/CRV:2.3,3.3,4.3,5.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.1/rA:39ClClClOOOO1C3C3CCCC3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s4s8;s5;s6s10;s4;s8;s9;s5;s8;s1s13;s14s17;s6s7s12;s2s15;s15;s20;s21;s3s22s23;s10;s10;s11;s11;s12;s12;s13;s14;s16;s16;s16;s18;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14644.inp" -scrdir="/scratch/" chk=000222651-Freq.chk nprocshared=4 mem=3GB #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 000222651 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 35 35 35 16 16 16 16 12 12 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 1 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000160 0.000041 0.094614 0.027303 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.338685e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2224.4321838317 294 672 294 100 100 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 39 39 39 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 0 374.5384999999998 AuxInfo=1/0/N:16,18,23,14,21,10,11,13,22,12,8,17,24,20,9,15,19,1,3,2,7,5,6,4/CRV:2.3,3.3,4.3,5.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.1/rA:39ClClClOOOO1C3C3CCCC3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s4s8;s5;s6s10;s4;s8;s9;s5;s8;s1s13;s14s17;s6s7s12;s2s15;s15;s20;s21;s3s22s23;s10;s10;s11;s11;s12;s12;s13;s14;s16;s16;s16;s18;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 14.431226 0.000000 15.169485 5.552721 0.000000 6.029239 9.645948 9.549957 0.000000 11.518276 2.953089 6.037013 6.793817 0.000000 8.388029 6.322445 7.170000 3.681749 3.533982 0.000000 7.004853 7.639771 9.121294 2.873001 4.689111 2.339691 0.000000 4.120759 11.772926 11.930628 2.385118 8.849596 5.770433 4.342120 0.000000 4.616907 10.599664 10.793500 1.416277 7.684199 4.445053 3.306533 1.424742 0.000000 10.128448 4.405588 6.947082 5.525389 1.472001 2.526994 3.240464 7.466414 6.339498 0.000000 9.134634 5.324223 7.326473 4.928458 2.517540 1.496156 2.758931 6.825638 5.554260 1.545702 0.000000 6.914042 8.467462 8.340574 1.446542 5.671967 2.386160 2.494804 3.723545 2.464484 4.522263 3.779871 0.000000 2.795802 12.846343 13.200331 3.682397 9.899526 6.781420 5.273280 1.412749 2.430764 8.487628 7.736175 4.892130 0.000000 4.108831 10.612988 11.069589 2.500603 7.719000 4.372248 3.477995 2.475544 1.412138 6.406174 5.349201 2.910806 2.824369 0.000000 12.120600 2.799679 4.642739 6.993991 1.397897 3.795679 5.378246 9.227605 8.033450 2.477403 3.229902 5.774435 10.368711 8.146764 0.000000 5.346093 12.008662 11.910855 2.771258 9.156587 6.349252 4.900316 1.513589 2.550277 7.812162 7.432446 4.214308 2.556229 3.856956 9.448146 0.000000 1.826523 12.850203 13.416382 4.203518 9.918663 6.722610 5.372157 2.447710 2.790419 8.529407 7.581185 5.116568 1.409466 2.423690 10.447827 3.846440 0.000000 2.795046 11.806810 12.439102 3.772953 8.918718 5.659787 4.606726 2.861393 2.446028 7.587694 6.490885 4.324060 2.457751 1.414296 9.434371 4.374843 1.403660 0.000000 7.291882 7.402465 8.233034 2.482432 4.492174 1.404963 1.244222 4.455705 3.204707 3.200919 2.451940 1.533400 5.499613 3.351331 4.892512 5.022246 5.574192 4.669910 0.000000 13.522522 1.811236 4.094055 8.385681 2.395951 5.177490 6.782385 10.638920 9.445217 3.751697 4.536145 7.154135 11.788229 9.543940 1.421344 10.824525 11.858952 10.824403 6.310859 0.000000 11.580941 4.111501 4.111400 6.161069 2.498336 3.288403 5.105508 8.497087 7.301596 2.941067 3.325185 4.904713 9.701221 7.509919 1.417420 8.662661 9.848733 8.863550 4.358063 2.439816 0.000000 14.346403 2.777808 2.789080 8.989845 3.703994 5.968655 7.750220 11.324199 10.131916 4.938953 5.590454 7.734216 12.526826 10.285720 2.467054 11.438444 12.642365 11.609847 7.123249 1.405304 2.834044 0.000000 12.522531 4.627359 2.796361 6.944933 3.770813 4.418016 6.325932 9.326887 8.156316 4.351633 4.655934 5.700603 10.573664 8.419952 2.459153 9.403697 10.767571 9.795949 5.456098 2.816144 1.413221 2.457247 0.000000 13.864966 4.086319 1.821460 8.331501 4.216157 5.632217 7.531953 10.709282 9.534536 5.156273 5.617177 7.082727 11.951723 9.761887 2.821289 10.771199 12.123697 11.123481 6.738169 2.418730 2.431091 1.409700 1.405124 0.000000 9.994797 4.916341 6.773663 4.953273 2.131652 2.542078 3.009559 6.967237 5.930114 1.107216 2.197454 4.060182 8.099468 6.234318 2.705235 7.127240 8.316016 7.492060 2.922223 4.025698 2.788487 5.045951 4.119501 5.059691 0.000000 10.174393 4.649977 7.884183 6.002916 2.027817 3.333090 3.396993 7.709037 6.677826 1.100353 2.187229 5.175873 8.640810 6.716043 3.304021 8.066285 8.663599 7.783313 3.732712 4.394639 3.978682 5.690486 5.375559 6.075528 1.792000 0.000000 9.772941 4.950292 6.901143 5.707472 2.536664 2.065330 3.783513 7.650800 6.313235 2.194096 1.100327 4.430905 8.525208 5.970165 3.030858 8.322881 8.265263 7.076826 3.302194 4.167142 3.203863 5.155116 4.407949 5.233479 2.977035 2.882259 0.000000 8.502298 6.033234 8.420770 4.985747 3.291480 2.114586 2.494225 6.574440 5.351463 2.192486 1.102431 4.030819 7.330963 4.986843 4.223012 7.317853 7.060986 5.970566 2.584376 5.473272 4.421120 6.604001 5.758299 6.702684 2.874533 2.325761 1.808829 0.000000 7.878448 8.168349 7.524763 2.040018 5.526248 2.636045 3.163566 4.410573 3.327094 4.543405 4.053445 1.103324 5.689811 3.956166 5.398319 4.580083 6.064947 5.359092 2.153618 6.718443 4.356067 7.150100 4.975589 6.376045 3.909624 5.325785 4.639203 4.552454 0.000000 6.756867 8.806476 8.444876 2.134407 6.096689 2.613374 3.212862 4.062188 2.711955 5.054398 4.035466 1.107748 5.047943 2.721649 6.126158 4.788579 5.037309 4.070316 2.170877 7.461063 5.211496 7.973285 5.904057 7.270933 4.770699 5.764330 4.461222 4.263366 1.785052 0.000000 2.917025 13.774904 14.099970 4.555546 10.829208 7.794348 6.182818 2.172437 3.427671 9.403164 8.734301 5.855535 1.094252 3.918544 11.307864 2.768826 2.175364 3.443364 6.477700 12.725907 10.637574 13.461021 11.494163 12.874358 8.963959 9.511493 9.558380 8.320967 6.576507 6.069054 0.000000 4.955260 9.834011 10.352456 2.796487 7.002866 3.614096 3.208841 3.473863 2.194826 5.774521 4.561883 2.624604 3.917954 1.093875 7.406056 4.743713 3.407519 2.160266 2.864728 8.773830 6.801646 9.513513 7.720089 9.024723 5.733298 6.157597 5.059420 4.233169 3.692783 2.193051 5.012017 0.000000 5.272114 13.036621 12.960778 3.862684 10.185006 7.426223 5.867421 2.169821 3.467221 8.822960 8.469095 5.308442 2.658539 4.644515 10.509615 1.102715 4.064288 4.890578 6.080626 11.882543 9.743003 12.504978 10.478731 11.840254 8.135764 9.013954 9.376666 8.297719 5.675273 5.841307 2.410005 5.619355 0.000000 6.018129 11.328602 11.508217 2.757195 8.509992 6.011765 4.388184 2.168363 2.864531 7.164247 6.973250 4.105642 3.280923 4.199225 8.858368 1.105265 4.481631 4.870149 4.665551 10.217844 8.164673 10.884152 8.970780 10.298653 6.424774 7.347461 7.935186 6.874237 4.396403 4.890104 3.532454 4.967936 1.793140 0.000000 6.039108 11.976582 11.379805 2.716874 9.198462 6.343981 5.254734 2.172167 2.858846 7.941034 7.563356 4.064393 3.296783 4.202898 9.325574 1.105152 4.497291 4.881797 5.129979 10.667645 8.406095 11.154559 8.999078 10.372944 7.191145 8.330138 8.386961 7.598724 4.214739 4.585058 3.553115 4.975390 1.793380 1.769959 0.000000 2.930777 12.005742 12.805669 4.675738 9.187629 5.995101 5.145045 3.954756 3.440447 7.915156 6.694079 4.992628 3.448345 2.183120 9.742116 5.468208 2.176950 1.093400 5.188896 11.096572 9.242910 11.906497 10.190875 11.474764 7.963050 8.085695 7.158965 6.092252 6.054644 4.581041 4.344429 2.489225 5.963743 5.941761 5.956543 0.000000 10.520940 4.983179 4.961909 5.074688 2.781250 2.345998 4.163970 7.412276 6.211263 2.640574 2.749459 3.812232 8.615135 6.447283 2.184234 7.613055 8.775985 7.815050 3.325898 3.437874 1.093362 3.926889 2.165700 3.416781 2.321149 3.727858 2.863362 3.816611 3.295466 4.159151 9.554517 5.777169 8.700501 7.154202 7.370855 8.236712 0.000000 15.418834 2.904528 2.929134 10.081325 4.568172 7.033779 8.800137 12.414863 11.223532 5.892980 6.581085 8.826094 13.616890 11.363422 3.454946 12.515522 13.723536 12.678696 8.201289 2.172486 3.926746 1.092711 3.449530 2.185803 6.045564 6.558644 6.094159 7.560081 8.235195 9.050574 14.550388 10.576045 13.577643 11.946457 12.224999 12.952428 5.019573 0.000000 12.291777 5.720631 2.930855 6.634239 4.670421 4.582574 6.484229 9.011422 7.879058 5.014395 5.139343 5.438355 10.278608 8.209916 3.449578 9.037313 10.522807 9.595856 5.495227 3.909430 2.179463 3.446052 1.093314 2.174806 4.647441 6.078578 4.951686 6.222266 4.601515 5.576371 11.177801 7.561780 10.101262 8.694338 8.522649 10.035432 2.494325 4.351472 0.000000 C17H15Cl3O4 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 0 374.5384999999998 AuxInfo=1/0/N:16,18,23,14,21,10,11,13,22,12,8,17,24,20,9,15,19,1,3,2,7,5,6,4/CRV:2.3,3.3,4.3,5.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.1/rA:39ClClClOOOO1C3C3CCCC3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s4s8;s5;s6s10;s4;s8;s9;s5;s8;s1s13;s14s17;s6s7s12;s2s15;s15;s20;s21;s3s22s23;s10;s10;s11;s11;s12;s12;s13;s14;s16;s16;s16;s18;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4202353 0.0502706 0.0470731 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= 17391 NPrTT= 86451 LenC2= 12652 LenP2D= 38253. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 5.87D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 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= 253 253 253 253 253 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -2335.99524548572 -2335.94253257538 0.052712910346 -2336.20525088051 -0.262718305134 -2336.06255474235 0.142696138158 -2336.36689349912 -0.304338756769 -2336.38123537387 -0.014341874747 -2336.38448134267 -0.003245968799 -2336.38485410065 -0.000372757977 -2336.38486885077 -0.000014750124 -2336.38487350710 -0.000004656330 -2336.38498908058 -0.000115573484 -2336.38499171154 -0.000002630960 -2336.38499089573 0.000000815811 -2336.38499196999 -0.000001074261 -2336.38499199303 -0.000000023042 -2336.38499199357 -0.000000000539 -2336.38499199379 -0.000000000216 -2336.38499199384 -0.000000000047 -2336.38499199384 -0.000000000004 -2336.38499199 19 2.327998377978e+03 -9.959347276032e+03 3.070531722228e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 281944 IEndB= 281944 NGot= 402653184 MDV= 402474611 LenX= 402474611 LenY= 402387734 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 402652496 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 610000000 NMat= 120 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 120 NMatS0= 120 NMatT0= 0 NMatD0= 120 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.94D-14 1.00D-09 XBig12= 5.00D+02 1.05D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.94D-14 1.00D-09 XBig12= 1.43D+02 1.73D+00. 117 vectors produced by pass 2 Test12= 1.94D-14 1.00D-09 XBig12= 9.82D-01 1.43D-01. 117 vectors produced by pass 3 Test12= 1.94D-14 1.00D-09 XBig12= 1.52D-03 3.82D-03. 103 vectors produced by pass 4 Test12= 1.94D-14 1.00D-09 XBig12= 2.26D-07 3.40D-05. 18 vectors produced by pass 5 Test12= 1.94D-14 1.00D-09 XBig12= 2.66D-11 5.70D-07. 3 vectors produced by pass 6 Test12= 1.94D-14 1.00D-09 XBig12= 4.10D-15 6.02D-09. InvSVY: IOpt=1 It= 1 EMax= 1.17D-14 Solved reduced A of dimension 592 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 229.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 322.095 24.549 216.264 -7.132 5.867 149.678 507.209 53.358 417.236 -23.220 7.892 275.357 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4705.900S Mon Dec 4 13:29:44 2017 -100.71375 -100.71300 -100.70138 -18.84212 -18.81919 -18.81711 -18.79899 -10.06320 -9.99893 -9.99738 -9.98976 -9.98750 -9.98401 -9.98066 -9.97961 -9.96613 -9.94157 -9.93843 -9.93652 -9.93236 -9.92704 -9.92613 -9.92234 -9.89786 -9.19258 -9.19198 -9.18039 -7.01875 -7.01788 -7.00615 -7.00460 -7.00389 -7.00384 -7.00365 -6.99236 -6.99215 -1.04476 -0.99851 -0.99494 -0.96730 -0.83366 -0.81275 -0.79921 -0.76942 -0.76396 -0.74441 -0.71866 -0.70890 -0.69848 -0.67966 -0.66184 -0.63419 -0.62295 -0.58462 -0.57037 -0.55368 -0.54645 -0.52708 -0.51202 -0.50094 -0.49277 -0.47193 -0.46719 -0.45409 -0.44942 -0.43737 -0.43423 -0.42948 -0.42457 -0.41389 -0.40603 -0.40531 -0.39905 -0.38954 -0.38419 -0.38245 -0.37516 -0.36578 -0.35899 -0.35496 -0.34640 -0.34266 -0.33790 -0.33304 -0.32814 -0.32069 -0.31111 -0.30771 -0.30283 -0.29275 -0.28017 -0.27513 -0.27326 -0.27262 -0.26798 -0.26217 -0.24327 -0.23726 -0.21277 -0.20356 -0.08225 -0.06779 -0.05399 -0.05164 -0.04277 -0.04117 -0.01495 -0.00973 -0.00102 0.02711 0.04709 0.05612 0.07181 0.07972 0.08526 0.08725 0.09267 0.10259 0.10654 0.11111 0.11864 0.12397 0.12585 0.13386 0.14006 0.14605 0.15476 0.16741 0.17055 0.17223 0.17492 0.17613 0.18280 0.18615 0.20579 0.21717 0.22061 0.22368 0.22488 0.23507 0.24620 0.24626 0.25099 0.25347 0.25988 0.26606 0.27034 0.27320 0.28924 0.29475 0.29712 0.30294 0.31266 0.32281 0.32599 0.33124 0.33516 0.34137 0.34517 0.34660 0.35191 0.35874 0.36440 0.36688 0.36982 0.37516 0.37572 0.38144 0.38877 0.39204 0.39531 0.39628 0.40078 0.40324 0.41386 0.42725 0.43293 0.43773 0.44000 0.45387 0.46078 0.48068 0.48477 0.48819 0.50178 0.50235 0.50972 0.52389 0.53493 0.55016 0.56407 0.57840 0.58726 0.59157 0.60826 0.61365 0.61599 0.63158 0.63925 0.64843 0.66697 0.67456 0.68699 0.69052 0.69601 0.71728 0.72388 0.74862 0.75656 0.77148 0.78180 0.78524 0.79654 0.82014 0.82555 0.84284 0.85311 0.86281 0.87394 0.88145 0.88950 0.89648 0.90272 0.91029 0.93870 0.95399 0.95923 0.97331 0.98309 0.99043 0.99969 1.00600 1.04377 1.05157 1.06377 1.07519 1.08279 1.09065 1.09764 1.10990 1.12586 1.13913 1.17699 1.19815 1.20578 1.22017 1.25074 1.28619 1.30296 1.30486 1.33030 1.36485 1.41276 1.42434 1.66641 1.69760 1.76905 1.80124 5.86153 5.87222 5.87697 5.89173 5.89786 5.90378 5.90859 5.90932 5.91142 8.76238 8.81015 8.85052 22.22495 22.26177 22.34903 22.43656 22.48508 22.50259 22.53859 22.55156 22.56266 22.56658 22.61396 22.63052 22.64278 22.66122 22.68975 22.75331 22.77311 41.47515 41.50659 41.53618 41.54729 217.65625 217.71204 217.76138 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 39 Cl Cl Cl O O O O C C 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 H -0.067616 -0.014250 -0.049666 -0.252882 -0.247611 -0.275597 -0.199958 0.341874 0.259527 -0.323970 -0.320138 -0.426919 -0.364131 -0.328291 0.464722 -0.783119 -0.106617 -0.241101 0.248891 -0.286680 -0.299829 -0.196327 -0.232696 -0.108072 0.237209 0.260738 0.269407 0.258170 0.272032 0.245825 0.262221 0.233078 0.218492 0.247338 0.239788 0.254300 0.273224 0.282732 0.255902 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 24 Cl Cl Cl O O O O C C C C C C C C C C C C C C C C C -0.067616 -0.014250 -0.049666 -0.252882 -0.247611 -0.275597 -0.199958 0.341874 0.259527 0.173977 0.207439 0.090938 -0.101911 -0.095213 0.464722 -0.077501 -0.106617 0.013199 0.248891 -0.286680 -0.026606 0.086406 0.023206 -0.108072 0.00000 1.16383885e-02 4.71906679e-01 -2.59459975e-01 3.22095242e+02 2.45491305e+01 2.16264060e+02 -7.13212269e+00 5.86747576e+00 1.49678333e+02 -7.4893 -3.2090 -0.0025 -0.0015 0.0012 2.7818 7.3271 8.4210 16.1543 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 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|A|A|A 3.9615 8.1163 16.1295 23.8310 35.0172 49.4393 60.5655 83.7415 104.6800 111.1152 132.3207 147.7558 165.3074 180.2887 191.6647 196.0488 204.6172 222.7310 246.3991 262.6030 300.4708 330.9893 339.5610 356.7926 364.4218 379.0933 382.8247 414.2221 439.0907 442.9575 448.9359 493.9336 543.4150 546.1735 548.1238 548.4993 572.6368 614.9662 619.4257 649.5611 674.4511 702.0019 711.5949 728.9086 776.6644 794.7136 807.7361 822.0770 837.2830 856.7473 864.2638 878.3628 920.6442 927.5712 933.9865 995.3569 1000.5122 1008.4906 1024.4738 1026.3834 1036.7469 1048.0975 1063.3927 1087.4016 1090.6039 1101.1920 1132.7449 1154.1888 1181.6352 1222.7654 1223.3754 1234.5724 1247.1503 1258.3056 1265.8129 1269.6565 1338.1306 1346.2514 1360.6044 1372.4592 1379.5276 1387.6228 1393.8891 1402.9321 1436.9713 1448.3192 1455.7781 1459.1972 1465.0816 1470.1723 1480.5491 1571.2193 1590.9682 1593.8400 1603.6650 1669.2503 2987.4007 2994.7143 3003.5569 3045.6091 3066.9605 3078.0948 3097.7257 3109.8694 3131.0326 3151.8761 3159.5784 3160.2338 3176.2542 3178.9806 3182.5018 7.2727 8.4519 12.1302 6.6779 5.5605 5.5033 9.9001 8.5445 7.4863 6.4006 1.0647 8.2214 5.9280 10.0340 3.6899 3.7534 4.5328 3.8249 4.2091 4.3211 5.9245 7.3296 6.7623 9.1819 7.0053 4.5630 9.4264 3.0365 3.0025 3.3435 3.4699 4.2119 3.5725 4.0649 4.1217 3.4508 4.2837 6.8035 7.4270 5.6402 6.4634 4.0860 3.3946 5.0212 5.3879 1.4646 1.4639 5.6238 3.3407 5.8080 1.3849 1.3424 1.3608 5.2375 1.3456 1.5957 2.6773 2.5241 3.8406 4.0666 4.6027 1.5193 2.5005 2.4000 1.9978 4.1596 2.0499 1.3261 2.0212 1.6899 2.3213 1.1881 1.8823 1.2208 1.2967 1.2866 1.2655 1.3570 3.1578 1.4273 6.6983 4.9998 3.0463 1.2868 1.0821 1.0835 1.0949 1.0452 2.5333 1.6439 1.5947 7.5478 6.7249 7.5113 7.4797 9.8376 1.0366 1.0635 1.0665 1.0601 1.0970 1.0971 1.1003 1.0989 1.1065 1.0882 1.0885 1.0925 1.0967 1.0960 1.0940 0.0001 0.0003 0.0019 0.0022 0.0040 0.0079 0.0214 0.0353 0.0483 0.0466 0.0110 0.1058 0.0954 0.1922 0.0799 0.0850 0.1118 0.1118 0.1506 0.1756 0.3151 0.4731 0.4594 0.6887 0.5481 0.3864 0.8139 0.3070 0.3411 0.3865 0.4120 0.6054 0.6216 0.7144 0.7296 0.6117 0.8276 1.5159 1.6790 1.4021 1.7322 1.1864 1.0127 1.5718 1.9149 0.5450 0.5627 2.2392 1.3798 2.5118 0.6095 0.6102 0.6796 2.6550 0.6916 0.9315 1.5790 1.5125 2.3749 2.5241 2.9148 0.9833 1.6660 1.6720 1.4001 2.9719 1.5497 1.0408 1.6627 1.4887 2.0469 1.0669 1.7250 1.1389 1.2241 1.2220 1.3351 1.4491 3.4443 1.5840 7.5106 5.6722 3.4872 1.4922 1.3165 1.3391 1.3671 1.3112 3.2037 2.0934 2.0596 10.9785 10.0291 11.2423 11.3335 16.1504 5.4505 5.6197 5.6685 5.7935 6.0794 6.1245 6.2210 6.2617 6.3912 6.3693 6.4021 6.4286 6.5190 6.5261 6.5282 1.0597 0.5918 0.0410 0.1372 0.4250 0.5990 0.7777 1.6028 0.2730 1.3669 0.7853 0.7475 0.1526 1.5385 5.0858 5.9017 2.9917 3.0277 2.0112 6.6256 25.5186 0.7668 2.8767 5.3681 3.3561 0.4386 4.3257 12.0774 5.0118 3.4311 1.7987 7.4715 4.4662 2.7322 5.5748 5.3093 7.0605 42.2386 36.5980 16.6416 17.3831 2.2341 0.8666 4.5754 51.3164 49.7458 44.3759 13.0205 2.0868 36.3993 21.0472 17.0548 2.2034 87.5511 0.6422 4.1950 28.2136 2.4736 65.0613 157.2075 19.6770 7.2530 93.5196 19.3712 19.8219 576.1776 33.6830 3.5063 62.8869 34.0409 86.6854 11.9839 68.8210 2.7927 98.2570 3.0973 8.6846 7.7607 28.3068 0.5312 4.9480 2.8762 14.3940 17.3698 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