Gaussian 09 GINC-KIMIK2033 CBGUSER 000267985 EM64L-G09RevD.01 1-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 443.8843219999998 0 1 AuxInfo=1/0/N:23,24,21,22,15,16,13,14,17,19,18,20,1,3,2,4,9,11,10,12,7,8,5,6/E:(1,2)(3,4)(5,6)(7,8)(9,10,11,12)(13,14,15,16)(17,19)(18,20)(21,22)(23,24)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,18.1,20.1,23.4,24.4/rA:40ClClClClP4P4OOOOO1O1C3C3CCC3C3C3C3CCCCHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s5;s6;s5;s6;;;s5s13;s6s14;s1s13;s2s14s17;s3s13;s4s14s19;s7;s8;s21;s22;s15;s15;s16;s16;s21;s21;s22;s22;s9;s10;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14193.inp" -scrdir="/scratch/" chk=000267985.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 000267985 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 35 35 35 35 31 31 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 30.9737634 30.9737634 15.9949146 15.9949146 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 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 3 3 3 3 1 1 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 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 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 5 5 5 5 6 6 6 6 7 8 9 10 13 13 13 14 14 14 15 15 16 16 17 19 21 21 21 22 22 22 23 23 23 24 24 24 17 18 19 20 7 9 11 15 8 10 12 16 21 22 33 34 15 17 19 16 18 20 25 26 27 28 18 20 23 29 30 24 31 32 35 36 37 38 39 40 1.7126 1.7111 1.7124 1.7134 1.6424 1.6674 1.4711 1.8859 1.644 1.665 1.4709 1.8884 1.4483 1.4482 0.9912 0.9932 1.4806 1.4091 1.4089 1.4798 1.4082 1.41 1.1119 1.1104 1.1107 1.112 1.4022 1.401 1.5155 1.1045 1.1128 1.5151 1.1125 1.106 1.0962 1.0998 1.1024 1.0959 1.0999 1.1035 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A67 A68 A69 A70 7 7 7 9 9 11 8 8 8 10 10 12 5 6 5 6 15 15 17 16 16 18 5 5 5 13 13 25 6 6 6 14 14 27 1 1 13 2 2 14 3 3 13 4 4 14 7 7 7 23 23 29 8 8 8 24 24 31 21 21 21 35 35 36 22 22 22 38 38 39 5 5 5 5 5 5 6 6 6 6 6 6 7 8 9 10 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 9 11 15 11 15 15 10 12 16 12 16 16 21 22 33 34 17 19 19 18 20 20 13 25 26 25 26 26 14 27 28 27 28 28 13 18 18 14 17 17 13 20 20 14 19 19 23 29 30 29 30 30 24 31 32 31 32 32 35 36 37 36 37 37 38 39 40 39 40 40 105.0007 112.1734 105.6336 114.3543 98.7873 119.207 104.4082 112.1895 105.2921 114.6398 100.1092 118.571 120.956 120.8469 116.463 116.4409 121.6586 121.7985 116.5427 122.0242 121.4491 116.5267 106.349 109.9134 109.8909 112.3164 113.4382 104.9605 106.9736 110.3912 109.0066 112.4545 113.3793 104.6311 120.6373 117.6678 121.6943 120.6956 117.685 121.6169 120.6545 117.7255 121.6174 120.5922 117.6974 121.7098 112.1575 110.3924 100.0534 112.8308 111.6481 109.0235 112.694 100.0108 109.9273 111.7256 112.6838 109.0641 111.3688 111.1821 112.8559 107.4384 107.4173 106.2706 111.3885 111.2782 112.9529 107.4625 107.4021 106.0321 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 9 11 15 7 11 15 7 7 7 9 9 9 11 11 11 10 12 16 8 12 16 8 8 8 10 10 10 12 12 12 5 5 5 6 6 6 17 17 17 19 19 19 15 15 19 19 15 15 17 17 18 18 18 20 20 20 16 16 20 20 16 16 18 18 1 1 13 13 3 3 13 13 7 7 7 29 29 29 30 30 30 8 8 8 31 31 31 32 32 32 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 8 8 8 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 19 19 19 19 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 7 7 7 9 9 9 15 15 15 15 15 15 15 15 15 8 8 8 10 10 10 16 16 16 16 16 16 16 16 16 21 21 21 22 22 22 15 15 15 15 15 15 17 17 17 17 19 19 19 19 16 16 16 16 16 16 18 18 18 18 20 20 20 20 18 18 18 18 20 20 20 20 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 21 21 21 33 33 33 13 25 26 13 25 26 13 25 26 22 22 22 34 34 34 14 27 28 14 27 28 14 27 28 23 29 30 24 31 32 5 25 26 5 25 26 1 18 1 18 3 20 3 20 6 27 28 6 27 28 2 17 2 17 4 19 4 19 2 14 2 14 4 14 4 14 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 49.7512 174.5174 -54.0891 116.8613 -6.5185 -134.2503 -171.2838 66.9027 -48.1252 80.3419 -41.4716 -156.4995 -44.0237 -165.8372 79.1349 52.9757 177.7027 -51.9829 116.7264 -6.4237 -134.4652 165.1764 42.5266 -71.8707 57.0702 -65.5796 -179.9769 -68.331 169.0192 54.6219 -72.2667 54.4849 169.2613 -68.5259 172.7071 58.0748 -85.4896 34.782 153.6045 94.3445 -145.3839 -26.5614 -4.5607 175.7476 175.5969 -4.0948 5.1866 -175.4099 -174.9712 4.4322 93.9776 -144.6681 -26.2157 -85.9683 35.386 153.8384 5.1758 -175.4132 -174.8758 4.5353 -4.5397 175.7502 175.5115 -4.1986 -0.6753 179.8966 179.0252 -0.4029 -0.5913 179.1269 179.9884 -0.2934 -167.2152 -47.4305 71.8719 67.3585 -172.8568 -53.5544 -55.8436 63.9411 -176.7565 -167.407 -47.5137 71.6165 -55.7245 64.1688 -176.701 67.4798 -172.6268 -53.4966 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 210 240 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 40 40 40 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= 20100 NPrTT= 95812 LenC2= 15624 LenP2D= 44564. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 320 RedAO= T EigKep= 1.78D-04 NBF= 320 NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320 Using GEDIIS/GDIIS optimizer. local minimum Step number 56 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00121 0.00265 0.00341 0.00387 0.00445 0.00528 0.00566 0.00623 0.00973 0.01020 0.01202 0.01630 0.01711 0.01963 0.01981 0.02081 0.02192 0.02455 0.02499 0.02818 0.03412 0.04914 0.05112 0.05261 0.05366 0.05569 0.05670 0.05729 0.05769 0.05775 0.05808 0.05833 0.06066 0.06641 0.06701 0.09005 0.09300 0.09958 0.11043 0.11813 0.12074 0.12109 0.12971 0.13234 0.13705 0.14096 0.14328 0.14802 0.15730 0.15840 0.15942 0.16000 0.16020 0.16228 0.16312 0.16772 0.17102 0.19130 0.20150 0.20554 0.20724 0.21108 0.22181 0.22879 0.23381 0.23888 0.24891 0.24997 0.25096 0.25556 0.26006 0.27342 0.29516 0.29787 0.30716 0.31375 0.31919 0.32354 0.32422 0.32495 0.32631 0.32724 0.32852 0.33092 0.33299 0.33438 0.33543 0.33739 0.33911 0.33999 0.34148 0.34199 0.34265 0.34535 0.34758 0.35733 0.36304 0.37316 0.37818 0.39432 0.39841 0.40140 0.41744 0.42238 0.43313 0.44012 0.48037 0.48689 0.48931 0.49311 0.52357 0.55637 0.71598 0.87079 RFO step: Lambda=-2.64759660D-08. 1 2 3 0.00154141 0.00000112 0.00000000 0.00000068 0.00000002 0.00000002 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 A67 A68 A69 A70 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 3.41396 3.41579 3.42477 3.40999 3.27608 3.30287 2.99591 3.59036 3.26020 3.29307 3.01428 3.58116 2.81706 2.82336 1.87323 1.87463 2.84319 2.68302 2.68065 2.84307 2.68288 2.68359 2.07989 2.07950 2.07922 2.08098 2.66452 2.66359 2.89144 2.09495 2.08426 2.89424 2.08337 2.09213 2.09114 2.08474 2.08459 2.09110 2.08554 2.08469 1.84427 1.92876 1.87603 2.03203 1.69625 2.06239 1.78611 2.05864 1.69569 1.96367 1.83803 2.07990 2.13857 2.08657 1.98817 1.97105 2.11194 2.13152 2.03971 2.12256 2.11923 2.04140 1.94763 1.82113 1.88049 1.94549 1.95024 1.91351 1.98110 1.82314 1.83406 1.95045 1.94770 1.92017 2.07539 2.08772 2.12007 2.07250 2.08864 2.12199 2.07566 2.08256 2.12496 2.07537 2.08989 2.11789 1.93637 1.93318 1.80727 1.93832 1.94840 1.89610 1.94998 1.79828 1.90535 1.95441 1.95237 1.89662 1.91793 1.92461 1.93757 1.88925 1.89053 1.90295 1.91373 1.93059 1.93700 1.88885 1.89589 1.89675 0.71921 2.93156 -1.07815 1.58002 -0.56807 -2.77484 -1.63791 2.54225 0.50915 2.74332 0.64029 -1.39281 0.55826 -1.54478 2.70531 -1.29447 0.87035 3.11335 2.40035 0.17348 -2.11876 2.31940 0.19058 -1.83094 0.48804 -1.64079 2.62088 -1.73554 2.41881 0.39730 -1.66787 0.49318 2.52286 -1.43779 2.74431 0.73089 -1.48003 0.54851 2.69639 1.65465 -2.60001 -0.45213 -0.03240 3.11216 3.11577 -0.02286 0.03178 -3.11281 -3.11647 0.02213 1.55716 -2.66966 -0.51133 -1.58772 0.46864 2.62698 0.00252 -3.12891 -3.13592 0.01583 -0.00530 3.12815 3.13315 -0.01659 0.01732 -3.13453 -3.12726 0.00408 -0.01375 3.13606 3.13085 -0.00252 -2.99723 -0.91597 1.19498 1.12785 -3.07408 -0.96313 -0.99112 1.09013 -3.08211 -3.06542 -0.98359 1.12318 -1.05829 1.02354 3.13031 1.07567 -3.12568 -1.01891 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00003 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00003 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00001 0.00003 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00000 0.00001 0.00009 -0.00001 -0.00001 -0.00001 -0.00008 0.00003 -0.00002 0.00004 0.00003 0.00001 0.00000 -0.00001 0.00004 -0.00002 -0.00001 -0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00004 0.00000 0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00006 0.00000 0.00005 -0.00001 -0.00004 0.00006 -0.00008 0.00002 0.00005 0.00005 0.00004 -0.00008 0.00000 -0.00001 -0.00002 0.00006 0.00002 -0.00003 0.00000 0.00000 0.00001 -0.00001 -0.00005 0.00004 -0.00004 0.00000 -0.00001 0.00006 0.00000 -0.00001 -0.00004 0.00002 0.00000 0.00004 -0.00004 0.00005 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0.00008 0.00010 0.00010 0.00026 0.00033 0.00038 0.00027 0.00034 0.00039 0.00011 0.00007 0.00010 0.00007 -0.00030 -0.00015 -0.00029 -0.00014 0.00009 0.00018 0.00016 0.00012 0.00021 0.00020 -0.00010 -0.00005 -0.00013 -0.00008 -0.00005 -0.00003 -0.00001 0.00000 0.00006 0.00001 0.00009 0.00004 0.00028 0.00026 0.00013 0.00011 -0.00031 -0.00021 -0.00032 -0.00015 -0.00005 -0.00016 -0.00022 -0.00012 -0.00023 -0.00037 -0.00034 -0.00032 -0.00036 -0.00033 -0.00031 -0.00039 -0.00036 -0.00034 3.41395 3.41581 3.42479 3.40998 3.27615 3.30287 2.99591 3.59037 3.26015 3.29308 3.01426 3.58114 2.81709 2.82336 1.87322 1.87463 2.84318 2.68301 2.68064 2.84308 2.68288 2.68358 2.07989 2.07949 2.07922 2.08098 2.66451 2.66361 2.89143 2.09495 2.08427 2.89423 2.08338 2.09213 2.09113 2.08473 2.08462 2.09110 2.08554 2.08469 1.84406 1.92872 1.87611 2.03215 1.69621 2.06246 1.78608 2.05864 1.69578 1.96371 1.83809 2.07977 2.13849 2.08651 1.98825 1.97108 2.11195 2.13149 2.03972 2.12252 2.11925 2.04140 1.94763 1.82116 1.88044 1.94552 1.95018 1.91358 1.98110 1.82321 1.83403 1.95045 1.94766 1.92018 2.07535 2.08777 2.12006 2.07250 2.08865 2.12200 2.07563 2.08259 2.12496 2.07536 2.08992 2.11788 1.93611 1.93324 1.80746 1.93825 1.94843 1.89617 1.95000 1.79829 1.90535 1.95438 1.95236 1.89662 1.91801 1.92457 1.93755 1.88932 1.89050 1.90289 1.91370 1.93064 1.93703 1.88887 1.89586 1.89673 0.71969 2.93202 -1.07757 1.57887 -0.56907 -2.77596 -1.63980 2.54030 0.50713 2.74164 0.63855 -1.39461 0.55642 -1.54666 2.70336 -1.29399 0.87085 3.11375 2.40053 0.17366 -2.11848 2.31922 0.19034 -1.83120 0.48785 -1.64103 2.62062 -1.73575 2.41856 0.39702 -1.66963 0.49119 2.52107 -1.43771 2.74441 0.73099 -1.47976 0.54883 2.69677 1.65492 -2.59967 -0.45174 -0.03228 3.11223 3.11587 -0.02280 0.03148 -3.11296 -3.11676 0.02199 1.55725 -2.66948 -0.51116 -1.58760 0.46885 2.62717 0.00243 -3.12896 -3.13605 0.01575 -0.00534 3.12812 3.13314 -0.01658 0.01737 -3.13452 -3.12717 0.00412 -0.01347 3.13632 3.13098 -0.00241 -2.99754 -0.91618 1.19465 1.12770 -3.07413 -0.96329 -0.99134 1.09001 -3.08234 -3.06579 -0.98393 1.12286 -1.05865 1.02320 3.13000 1.07528 -3.12604 -1.01925 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000008 0.006560 0.001541 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.967083e-08 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 5 5 5 5 6 6 6 6 7 8 9 10 13 13 13 14 14 14 15 15 16 16 17 19 21 21 21 22 22 22 23 23 23 24 24 24 17 18 19 20 7 9 11 15 8 10 12 16 21 22 33 34 15 17 19 16 18 20 25 26 27 28 18 20 23 29 30 24 31 32 35 36 37 38 39 40 1.8066 1.8076 1.8123 1.8045 1.7336 1.7478 1.5854 1.8999 1.7252 1.7426 1.5951 1.8951 1.4907 1.4941 0.9913 0.992 1.5046 1.4198 1.4185 1.5045 1.4197 1.4201 1.1006 1.1004 1.1003 1.1012 1.41 1.4095 1.5301 1.1086 1.1029 1.5316 1.1025 1.1071 1.1066 1.1032 1.1031 1.1066 1.1036 1.1032 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A67 A68 A69 A70 7 7 7 9 9 11 8 8 8 10 10 12 5 6 5 6 15 15 17 16 16 18 5 5 5 13 13 25 6 6 6 14 14 27 1 1 13 2 2 14 3 3 13 4 4 14 7 7 7 23 23 29 8 8 8 24 24 31 21 21 21 35 35 36 22 22 22 38 38 39 5 5 5 5 5 5 6 6 6 6 6 6 7 8 9 10 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 9 11 15 11 15 15 10 12 16 12 16 16 21 22 33 34 17 19 19 18 20 20 13 25 26 25 26 26 14 27 28 27 28 28 13 18 18 14 17 17 13 20 20 14 19 19 23 29 30 29 30 30 24 31 32 31 32 32 35 36 37 36 37 37 38 39 40 39 40 40 105.6687 110.5098 107.4885 116.4266 97.1882 118.166 102.3367 117.9516 97.1559 112.51 105.3112 119.1694 122.5312 119.5515 113.9136 112.9328 121.0052 122.1269 116.8668 121.6135 121.4228 116.9635 111.5911 104.3428 107.7443 111.4685 111.7408 109.6363 113.5085 104.4582 105.0841 111.7526 111.595 110.0177 118.9111 119.6176 121.4711 118.7457 119.6705 121.5813 118.9267 119.3218 121.7513 118.9099 119.7421 121.3464 110.9461 110.7628 103.5488 111.0574 111.635 108.6388 111.7255 103.0336 109.1686 111.9795 111.8623 108.6683 109.8894 110.2721 111.0145 108.2462 108.3191 109.0309 109.6487 110.6146 110.982 108.2233 108.6268 108.676 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D84 D85 D86 D87 D88 D89 9 11 15 7 11 15 7 7 7 9 9 9 11 11 11 10 12 16 8 12 16 8 8 8 10 10 10 12 12 12 5 5 5 6 6 6 17 17 17 19 19 19 15 15 19 19 15 15 17 17 18 18 18 20 20 20 16 16 20 20 16 16 18 18 1 1 13 13 3 3 13 13 7 7 7 29 29 29 30 30 30 8 8 8 31 31 31 32 32 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 8 8 8 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 19 19 19 19 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 7 7 7 9 9 9 15 15 15 15 15 15 15 15 15 8 8 8 10 10 10 16 16 16 16 16 16 16 16 16 21 21 21 22 22 22 15 15 15 15 15 15 17 17 17 17 19 19 19 19 16 16 16 16 16 16 18 18 18 18 20 20 20 20 18 18 18 18 20 20 20 20 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 21 21 21 33 33 33 13 25 26 13 25 26 13 25 26 22 22 22 34 34 34 14 27 28 14 27 28 14 27 28 23 29 30 24 31 32 5 25 26 5 25 26 1 18 1 18 3 20 3 20 6 27 28 6 27 28 2 17 2 17 4 19 4 19 2 14 2 14 4 14 4 14 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 41.2078 167.966 -61.7735 90.5283 -32.548 -158.9868 -93.8452 145.66 29.1723 157.1805 36.6857 -79.802 31.9857 -88.5092 155.0031 -74.1677 49.8674 178.3818 137.5298 9.9394 -121.3958 132.892 10.9192 -104.9052 27.9625 -94.0104 150.1652 -99.4393 138.5878 22.7634 -95.5617 28.2572 144.5491 -82.3793 157.2371 41.8768 -84.7992 31.427 154.4916 94.8043 -148.9695 -25.9049 -1.8561 178.3137 178.5203 -1.3098 1.8206 -178.351 -178.5604 1.268 89.2186 -152.9604 -29.2968 -90.9699 26.8511 150.5147 0.1446 -179.2733 -179.675 0.9071 -0.3034 179.2297 179.5165 -0.9504 0.9921 -179.5952 -179.1789 0.2337 -0.7876 179.6831 179.3847 -0.1447 -171.7284 -52.4814 68.467 64.6212 -176.1318 -55.1833 -56.7872 62.4598 -176.5918 -175.6357 -56.3557 64.3535 -60.6357 58.6444 179.3535 61.6315 -179.0884 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 443.8843219999998 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9.153529 2.888699 9.169572 2.131694 10.875078 2.949497 8.393997 3.420100 7.720719 5.438962 9.034286 4.522759 7.471719 6.416994 6.921609 5.768695 10.267590 1.107107 11.498746 2.198680 9.801531 9.477999 4.486883 5.127252 10.608245 9.913544 1.795135 0.000000 4.810030 7.676469 6.142137 8.570168 2.332817 9.400183 3.238571 10.782393 0.991270 8.392393 2.969840 9.820665 4.871573 7.500651 3.641836 8.927776 5.369405 6.683003 5.929729 7.142337 3.744941 11.755546 3.653809 12.754026 3.497756 4.050898 9.608664 9.368768 3.776385 4.806447 12.322861 11.290044 0.000000 5.958315 4.622296 5.802898 4.426405 6.036425 2.316892 6.305419 3.490788 7.712155 0.992013 5.102025 2.803681 5.047214 3.589758 6.195923 3.581905 4.754597 4.056393 4.668664 3.958122 7.597970 3.960477 8.736176 4.883042 6.907709 6.830490 4.193796 4.294827 7.957191 7.505207 4.736397 3.351660 8.045953 0.000000 8.190498 10.542723 5.742134 8.775900 4.639396 11.046423 3.440833 11.911217 4.318335 9.712948 5.871102 11.982653 6.613427 9.152219 5.430493 10.540093 7.832451 8.990308 6.820859 8.123939 2.172036 12.766556 1.106584 14.099289 5.920702 4.844559 10.806085 11.313332 2.557883 2.513180 12.975310 12.275670 4.562610 9.643255 0.000000 7.783798 9.969217 5.788814 8.503499 4.019155 10.255518 2.689516 11.200009 4.023172 8.799509 4.858036 11.062265 6.356421 8.703258 5.335748 10.029461 7.437826 8.515418 6.599569 7.794107 2.174376 11.927334 1.103199 13.216854 5.925535 5.056774 10.397007 10.823612 3.101089 2.553141 12.215371 11.319741 4.033326 8.585183 1.790540 0.000000 6.968744 9.561280 5.842244 8.771866 3.487428 10.510590 2.826817 11.595137 2.785085 9.247704 4.625385 11.255410 5.914088 8.597395 4.607820 10.033836 6.930655 8.184395 6.462199 7.792033 2.183709 12.491958 1.103120 13.713242 4.906210 4.336603 10.470177 10.699856 2.512993 3.107885 12.848034 11.984138 2.838013 9.049932 1.791299 1.796543 0.000000 10.624844 7.978928 10.068472 7.230256 11.460296 4.469685 11.623690 3.454290 13.143320 5.226466 10.626982 4.384972 9.817780 7.213731 11.217393 5.955833 9.353072 8.115141 9.080503 7.800919 12.741658 2.170233 13.994700 1.106560 11.881030 11.712528 5.841871 6.173679 13.022054 12.413999 2.539978 2.547090 13.552094 5.554386 14.783064 13.836781 14.437830 0.000000 9.904972 7.067349 9.525240 6.531613 11.151411 3.887041 11.458486 2.742500 12.782779 5.118146 10.451316 3.950575 9.157045 6.352851 10.628261 4.930068 8.615003 7.281536 8.425481 7.057821 12.518797 2.180344 13.866583 1.103622 11.211358 11.106507 4.707392 4.967230 12.648118 12.236138 2.540657 3.112106 13.282557 5.636290 14.629340 13.850137 14.263376 1.790604 0.000000 9.114539 6.350287 9.326337 6.657265 10.329524 3.222657 10.721644 2.810396 11.946025 4.307567 9.426305 2.738355 8.638273 6.007954 10.051622 4.752068 7.989911 6.712442 8.094018 6.838091 11.919028 2.184645 13.169470 1.103171 10.608743 10.658436 4.908688 4.800837 12.135465 11.731384 3.111912 2.545018 12.337107 4.541235 14.019331 13.073731 13.497269 1.794788 1.792954 0.000000 0.2441216 0.0868259 0.0751502 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= 295 295 295 295 295 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 20100 NPrTT= 95812 LenC2= 15035 LenP2D= 42435. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 320 RedAO= T EigKep= 2.22D-04 NBF= 320 NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320 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= 293 293 293 293 293 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -3438.34905520574 -3438.17470047787 0.174354727867 -3438.83072225705 -0.656021779177 -3439.09616913258 -0.265446875530 -3439.21780903594 -0.121639903364 -3439.22331837740 -0.005509341454 -3439.22412132164 -0.000802944242 -3439.22430070354 -0.000179381901 -3439.22431716253 -0.000016458986 -3439.22432187808 -0.000004715556 -3439.22437498627 -0.000053108184 -3439.22437893211 -0.000003945843 -3439.22437642032 0.000002511791 -3439.22437980984 -0.000003389524 -3439.22437983373 -0.000000023888 -3439.22437983528 -0.000000001548 -3439.22437983555 -0.000000000268 -3439.22437983550 0.000000000043 -3439.22437983550 0.000000000006 -3439.22437984 19 3.430252397197e+03 -1.500949191202e+04 4.705899805924e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 329670 IEndB= 329670 NGot= 939524096 MDV= 939313787 LenX= 939313787 LenY= 939210946 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. -5.30720097e-01 -3.73575991e-01 -1.72695390e+00 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 17 17 17 17 15 15 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.035428079 0.032536928 -0.008319700 0.019533163 0.046087328 -0.003327041 -0.019412563 -0.045621212 0.001019684 0.035188851 -0.032091899 -0.006943957 -0.043035592 0.027802191 -0.083014075 0.022764026 -0.054163641 -0.075541113 -0.018469341 -0.018144286 0.009726446 0.024711846 0.010729293 0.005959610 0.001198440 0.034510846 0.011725666 -0.017191529 -0.027344728 0.019657958 0.086085655 -0.051067511 0.083202594 -0.053327796 0.095058591 0.072086278 0.010196325 0.002060077 -0.008771840 -0.010533023 -0.002794461 -0.008032335 -0.016212462 -0.005996480 -0.011178443 0.015089537 0.005268716 -0.011216209 0.018055781 -0.023415917 0.002280389 -0.004182522 -0.031206423 0.003054604 0.004458928 0.031218918 0.000704257 -0.016891370 0.022932983 0.000873867 -0.023349725 -0.012400655 0.001157131 0.026787219 0.001958994 -0.001084309 -0.003099946 0.014505394 0.000749987 -0.004119312 -0.014710329 0.002491648 0.004410653 0.001079604 0.008202582 0.004563813 0.002071568 0.007118059 -0.005029688 -0.000690829 0.007159785 -0.004124203 -0.002234905 0.008293812 -0.001284396 0.000663443 -0.003047442 -0.001104138 0.007289220 -0.006887548 -0.002216529 -0.007564553 -0.006145502 0.002310632 -0.001752458 -0.001844826 -0.002286325 -0.000518179 -0.001683165 0.002436773 -0.000361442 -0.003258884 -0.006563350 -0.001513854 -0.003707803 -0.001077101 -0.003070031 0.002844115 0.000234271 -0.002324934 -0.001322282 0.006682181 -0.001604402 -0.004127468 0.002358287 0.002547334 0.002419999 0.001872611 0.002271701 -0.001274529 0.095058591 0.024858952 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -3439.31086880281 -3439.31087807597 -0.000009273167 -3439.31087688830 0.000001187668 -3439.31121123498 -0.000334346673 -3439.31121381576 -0.000002580786 -3439.31121028527 0.000003530488 -3439.31121550382 -0.000005218547 -3439.31121558897 -0.000000085147 -3439.31121558986 -0.000000000889 -3439.31121559028 -0.000000000422 -3439.31121559032 -0.000000000038 -3439.31121559030 0.000000000017 -3439.31121559 12 3.427757385365e+03 -1.470177906211e+04 4.553809669850e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 329670 IEndB= 329670 NGot= 939524096 MDV= 939313787 LenX= 939313787 LenY= 939210946 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 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-18.745920 -10.007802 -10.006345 -10.006032 -10.005666 -9.980456 -9.979061 -9.969608 -9.960138 -9.954001 -9.947824 -9.900786 -9.889304 -9.215822 -9.211434 -9.210782 -9.210625 -7.041967 -7.037665 -7.037023 -7.036876 -7.027701 -7.027203 -7.023289 -7.022721 -7.022715 -7.022528 -7.021974 -7.021829 -6.474165 -6.469595 -4.691477 -4.690542 -4.688546 -4.686671 -4.686213 -4.683948 -0.972779 -0.968661 -0.935332 -0.931365 -0.884949 -0.877628 -0.876040 -0.839009 -0.819244 -0.798751 -0.774463 -0.748634 -0.722820 -0.699887 -0.691142 -0.678625 -0.658086 -0.603024 -0.588505 -0.571063 -0.569567 -0.546826 -0.542152 -0.510893 -0.484324 -0.481676 -0.462681 -0.451059 -0.443400 -0.436120 -0.429228 -0.427487 -0.421751 -0.419357 -0.413466 -0.404396 -0.398261 -0.389991 -0.384112 -0.380778 -0.376351 -0.372232 -0.366924 -0.357910 -0.352410 -0.347265 -0.343717 -0.330650 -0.329448 -0.325486 -0.319671 -0.313267 -0.311930 -0.309181 -0.304199 -0.297259 -0.289380 -0.287547 -0.281293 -0.278416 -0.277687 -0.263985 -0.261113 -0.254222 -0.245596 -0.241680 -0.237948 -0.236375 -0.231871 -0.098170 -0.082627 -0.080345 -0.048223 -0.047304 -0.034715 -0.026531 -0.006427 0.000268 0.016939 0.020175 0.024472 0.039858 0.050531 0.059678 0.066991 0.074525 0.076544 0.089631 0.100518 0.106150 0.107578 0.118239 0.127240 0.132430 0.133688 0.155114 0.156131 0.159460 0.164897 0.166258 0.166882 0.172000 0.185598 0.187794 0.189026 0.192369 0.195287 0.199753 0.212360 0.225226 0.234978 0.247447 0.257141 0.258320 0.259417 0.268960 0.272556 0.273778 0.286489 0.289136 0.298036 0.302745 0.306983 0.317910 0.320176 0.327389 0.330437 0.336117 0.343603 0.362293 0.364795 0.369740 0.372307 0.378495 0.400046 0.400345 0.407559 0.421707 0.425369 0.432321 0.437007 0.455110 0.469626 0.478303 0.483590 0.501143 0.505086 0.524881 0.535386 0.543858 0.547634 0.552590 0.564685 0.599700 0.608913 0.626555 0.634990 0.639219 0.647935 0.650567 0.664491 0.676284 0.685688 0.691745 0.694606 0.703005 0.711036 0.715505 0.726764 0.731111 0.748017 0.757131 0.765485 0.768715 0.784245 0.787262 0.797180 0.810843 0.817378 0.823508 0.833590 0.839328 0.856968 0.867168 0.873623 0.874584 0.882724 0.888021 0.913430 0.929896 0.934249 0.937905 0.964230 0.967212 0.982774 0.988438 1.003803 1.016781 1.030838 1.049650 1.065597 1.070617 1.075112 1.079589 1.089420 1.095983 1.117894 1.132943 1.138550 1.147298 1.160456 1.172670 1.227676 1.251235 1.262394 1.271838 1.289054 1.327040 1.438503 1.446836 1.528005 1.539196 1.676181 1.686556 4.631192 4.655252 4.669902 4.690297 4.734135 4.757171 5.842302 5.845775 5.855858 5.863857 5.867813 5.877831 5.881236 5.885622 5.900612 5.904818 5.970629 5.986312 6.200045 6.238193 8.744092 8.797470 8.933443 8.947256 22.255142 22.463507 22.472657 22.517397 22.537687 22.594295 22.610797 22.614904 22.625450 22.644411 22.651149 22.774360 41.395284 41.409504 41.473290 41.477046 41.511376 41.521079 166.555499 166.596944 217.641047 217.702666 217.847509 217.873540 137.016788 137.016771 137.016771 137.016766 106.133018 106.133023 29.118326 29.117776 29.118079 29.117799 29.118858 29.119006 15.954846 15.954711 15.954866 15.954811 15.954722 15.954991 15.960526 15.960637 15.953362 15.953322 15.956758 15.956830 21.398276 21.398284 21.398330 21.398283 20.478709 20.478624 20.478703 20.478588 20.497890 20.497834 20.497960 20.497867 20.498000 20.497890 20.498186 20.498114 15.607316 15.607127 14.673819 14.671417 14.675933 14.673721 14.671221 14.675213 2.527379 2.519922 2.698470 2.699051 2.751453 2.538309 2.191000 2.397568 2.292943 2.908844 2.553425 2.338023 1.564224 1.592222 1.585786 2.507630 1.795587 1.909632 1.734211 2.042999 1.668692 1.874344 1.877215 1.257047 1.722593 1.791683 1.761847 1.327039 1.520102 2.128658 1.339182 1.339865 2.155257 1.488449 1.490801 1.605233 1.756783 1.310024 1.692734 1.661262 1.709546 1.792347 2.002350 1.602715 1.293135 1.356446 1.642276 1.747240 2.051313 1.619825 1.872456 2.234454 2.252630 2.172785 2.322176 1.955514 2.260096 2.417633 2.208944 2.197664 2.595670 2.098253 2.199519 2.110569 2.275208 2.204114 2.144789 2.246419 2.114449 2.082315 2.629163 1.816392 2.766391 3.044042 2.841917 3.024281 2.394949 2.531654 2.873780 2.253214 2.170794 2.017161 1.863309 1.960272 1.670977 1.833810 1.805057 1.910842 1.658256 1.396185 1.089108 1.362077 1.284112 1.645577 1.521757 1.430684 1.681432 1.216437 1.298325 1.033266 1.222302 1.340804 1.334012 1.479836 1.311375 1.342376 1.473780 1.324707 1.252667 1.671247 1.513824 1.696376 1.470990 1.429670 1.417402 1.522518 1.449822 1.409506 1.267825 1.642261 1.496257 1.875251 1.820275 1.868824 1.799156 2.139462 2.150506 2.403591 2.157518 2.454441 2.071268 2.244515 2.151671 1.889324 2.185982 2.216881 2.560116 2.483811 1.955078 1.938290 2.441033 2.402098 2.302203 2.615345 2.499251 2.482393 2.701876 2.742455 2.579514 2.573349 2.115345 2.800677 2.539984 2.515643 2.632286 2.766669 2.945660 2.871069 2.950395 2.736197 2.894530 2.916318 2.712547 2.652173 2.750007 2.894756 2.959585 2.922267 2.786404 2.901815 2.686973 2.740204 2.774251 2.704083 2.860534 2.663509 2.783736 2.793053 2.836568 3.026446 2.921335 3.013692 3.049447 2.981753 2.955351 2.979245 2.739651 2.898765 2.873122 2.809374 2.902696 2.835621 3.156532 2.902012 3.067360 2.918502 2.938532 3.055962 2.979753 3.010636 2.837116 2.654276 2.664618 2.656905 2.757854 3.009971 2.856281 3.227213 3.043372 3.529909 2.976271 2.774656 3.594753 3.000566 3.469467 3.336732 3.409841 4.016471 4.467911 4.554263 4.981624 4.812556 5.124951 5.173399 11.477052 11.477299 11.480004 11.515099 11.533009 11.477887 16.520552 16.522904 16.527727 16.538234 16.578706 16.548516 16.529441 16.540703 16.592482 16.570308 16.568005 16.523569 25.383246 25.347456 34.840030 34.870671 34.923791 34.961082 57.404717 57.405435 57.405855 57.408454 57.416836 57.404018 57.383554 57.381566 57.393655 57.386742 57.398199 57.387591 105.856083 105.854623 105.849569 105.849865 105.846609 105.846275 431.388584 431.434844 561.878575 561.946644 562.103769 562.133065 3.427757385365D+03 PT32912.100S Fri Mar 2 01:32:04 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 Cl Cl Cl Cl P P O O O O O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.089516 0.079805 0.072316 0.073197 1.354945 1.358643 -0.497129 -0.493571 -0.702586 -0.717269 -0.603972 -0.597171 0.780033 0.789452 -0.948311 -0.951062 -0.401095 -0.423365 -0.411740 -0.344741 -0.256797 -0.258442 -0.668798 -0.663074 0.305469 0.310627 0.287071 0.314917 0.204912 0.230960 0.230801 0.194206 0.409114 0.416701 0.215035 0.234041 0.270323 0.214525 0.232762 0.269751 0.00000 -76.49896 -18.80303 -18.79458 -18.79387 -18.79315 -18.74922 -18.74592 -10.00780 -10.00634 -10.00603 -10.00567 -9.98046 -9.97906 -9.96961 -9.96014 -9.95400 -9.94782 -9.90079 -9.88930 -9.21582 -9.21143 -9.21078 -9.21062 -7.04197 -7.03767 -7.03702 -7.03688 -7.02770 -7.02720 -7.02329 -7.02272 -7.02272 -7.02253 -7.02197 -7.02183 -6.47416 -6.46959 -4.69148 -4.69054 -4.68855 -4.68667 -4.68621 -4.68395 -0.97278 -0.96866 -0.93533 -0.93137 -0.88495 -0.87763 -0.87604 -0.83901 -0.81924 -0.79875 -0.77446 -0.74863 -0.72282 -0.69989 -0.69114 -0.67863 -0.65809 -0.60302 -0.58851 -0.57106 -0.56957 -0.54683 -0.54215 -0.51089 -0.48432 -0.48168 -0.46268 -0.45106 -0.44340 -0.43612 -0.42923 -0.42749 -0.42175 -0.41936 -0.41347 -0.40440 -0.39826 -0.38999 -0.38411 -0.38078 -0.37635 -0.37223 -0.36692 -0.35791 -0.35241 -0.34726 -0.34372 -0.33065 -0.32945 -0.32549 -0.31967 -0.31327 -0.31193 -0.30918 -0.30420 -0.29726 -0.28938 -0.28755 -0.28129 -0.27842 -0.27769 -0.26398 -0.26111 -0.25422 -0.24560 -0.24168 -0.23795 -0.23638 -0.23187 -0.09817 -0.08263 -0.08035 -0.04822 -0.04730 -0.03471 -0.02653 -0.00643 0.00027 0.01694 0.02017 0.02447 0.03986 0.05053 0.05968 0.06699 0.07453 0.07654 0.08963 0.10052 0.10615 0.10758 0.11824 0.12724 0.13243 0.13369 0.15511 0.15613 0.15946 0.16490 0.16626 0.16688 0.17200 0.18560 0.18779 0.18903 0.19237 0.19529 0.19975 0.21236 0.22523 0.23498 0.24745 0.25714 0.25832 0.25942 0.26896 0.27256 0.27378 0.28649 0.28914 0.29804 0.30275 0.30698 0.31791 0.32018 0.32739 0.33044 0.33612 0.34360 0.36229 0.36480 0.36974 0.37231 0.37850 0.40005 0.40035 0.40756 0.42171 0.42537 0.43232 0.43701 0.45511 0.46963 0.47830 0.48359 0.50114 0.50509 0.52488 0.53539 0.54386 0.54763 0.55259 0.56469 0.59970 0.60891 0.62656 0.63499 0.63922 0.64794 0.65057 0.66449 0.67628 0.68569 0.69175 0.69461 0.70301 0.71104 0.71550 0.72676 0.73111 0.74802 0.75713 0.76549 0.76872 0.78424 0.78726 0.79718 0.81084 0.81738 0.82351 0.83359 0.83933 0.85697 0.86717 0.87362 0.87458 0.88272 0.88802 0.91343 0.92990 0.93425 0.93791 0.96423 0.96721 0.98277 0.98844 1.00380 1.01678 1.03084 1.04965 1.06560 1.07062 1.07511 1.07959 1.08942 1.09598 1.11789 1.13294 1.13855 1.14730 1.16046 1.17267 1.22768 1.25123 1.26239 1.27184 1.28905 1.32704 1.43850 1.44684 1.52801 1.53920 1.67618 1.68656 4.63119 4.65525 4.66990 4.69030 4.73414 4.75717 5.84230 5.84577 5.85586 5.86386 5.86781 5.87783 5.88124 5.88562 5.90061 5.90482 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-0.07072 0.02429 0.15337 0.17556 -0.02756 -0.10147 -0.06105 0.09617 0.04359 0.17938 0.11121 0.15145 -0.39829 -0.10664 -0.19718 -0.86394 -0.14627 0.13304 0.03809 0.28820 -0.00533 -0.36073 -0.18890 -0.20400 0.05095 -0.16691 -0.53970 0.21540 -0.11646 0.03429 0.01839 -0.35205 -0.24992 0.88926 -0.56726 0.84766 0.18771 -0.11800 0.10572 1.71024 -0.83410 0.86371 0.20192 0.61777 -0.23005 -0.10137 0.34623 -0.14268 0.01219 -0.08224 0.12016 0.00186 0.08463 -0.01449 -0.09094 0.00364 -0.03499 -0.01334 0.01246 0.03808 0.15042 -0.00198 -0.00236 0.00591 -0.00161 0.00420 -0.00052 0.00342 -0.00218 -0.00537 0.00010 -0.00940 -0.00212 -0.04117 0.02843 -0.00659 -0.00170 0.00584 -0.00769 -0.00610 -0.00144 -0.10552 0.00209 -0.00018 0.00205 -0.03100 -0.13600 0.02445 0.00507 -0.00134 0.00033 0.00016 0.00352 -0.00534 0.00995 0.00072 0.01220 -0.00816 0.00626 -0.00141 -0.00037 0.00137 -0.00145 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 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 P 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 6 P 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 O 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 40 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 O 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|40 H 1S|2S 0.74385 1.22398 0.97518 1.00918 1.09654 0.92688 1.80019 1.78554 1.80137 0.22712 0.22851 0.22746 0.89531 0.70607 0.90528 0.86054 0.62257 0.92956 0.74385 1.22398 0.97524 1.00913 1.09766 0.92436 1.79592 1.78954 1.80156 0.22747 0.22811 0.22748 0.84091 0.75793 0.90725 0.78211 0.68555 0.93533 0.74385 1.22399 0.97509 1.00927 1.09507 0.92573 1.79591 1.78964 1.80164 0.22750 0.22818 0.22748 0.83998 0.75829 0.90812 0.79558 0.69780 0.94002 0.74385 1.22398 0.97520 1.00911 1.09697 0.92658 1.80029 1.78565 1.80116 0.22708 0.22853 0.22748 0.89701 0.70725 0.90252 0.85909 0.62285 0.93000 0.74230 1.22724 0.95485 1.02662 1.03802 0.30422 1.82852 1.82704 1.83305 0.16582 0.16650 0.16427 0.54162 0.51897 0.60440 0.23497 0.28762 0.25572 0.74230 1.22724 0.95476 1.02644 1.05138 0.26923 1.82831 1.82882 1.83136 0.16606 0.16568 0.16487 0.53681 0.54632 0.58086 0.29824 0.20993 0.29610 1.13246 0.85935 0.94066 0.94971 1.14994 1.02784 1.21468 0.41577 0.34212 0.45789 1.13245 0.85936 0.94007 0.95309 1.14638 1.11365 1.13464 0.40773 0.39679 0.43929 1.13238 0.85951 0.93589 0.95972 1.10076 1.21832 1.11132 0.43889 0.50991 0.42102 1.13239 0.85949 0.93859 0.95592 1.16577 1.18758 1.07651 0.48112 0.51328 0.34897 1.13274 0.85902 0.96951 1.00454 1.08557 1.16260 1.06058 0.43693 0.47133 0.41121 1.13273 0.85904 0.96632 1.00449 1.13641 1.05937 1.11271 0.46711 0.42197 0.44845 1.17433 0.81392 0.74874 0.34031 0.89750 0.88291 0.81594 -0.16465 -0.45804 0.16208 1.17435 0.81393 0.75026 0.33732 0.89917 0.88218 0.81062 -0.16171 -0.44448 0.16197 1.17417 0.81412 0.70010 0.86620 0.87282 0.97905 0.86653 0.10296 0.38554 0.18676 1.17416 0.81413 0.70121 0.87373 0.86647 0.98216 0.87348 0.09454 0.35976 0.19510 1.17441 0.81381 0.73311 0.75350 0.90596 0.80146 0.84628 0.06617 0.01807 0.21575 1.17441 0.81382 0.73260 0.74569 0.87524 0.82930 0.85055 0.06217 0.04238 0.23474 1.17441 0.81382 0.73321 0.74669 0.87386 0.82300 0.85603 0.05432 0.02784 0.23579 1.17441 0.81381 0.73336 0.75602 0.90545 0.80207 0.84676 0.07114 0.01106 0.22890 1.17447 0.81423 0.75262 0.59289 0.79006 0.90847 0.86527 0.05625 0.16004 0.11585 1.17447 0.81424 0.75181 0.59416 0.83005 0.86710 0.86516 0.06030 0.13071 0.14734 1.17424 0.81439 0.72879 0.67329 0.87171 0.93201 0.91252 0.12467 0.22428 0.19469 1.17423 0.81442 0.72792 0.67523 0.87000 0.91967 0.93001 0.12411 0.19627 0.21870 0.49821 0.16481 0.50226 0.20228 0.49757 0.17255 0.49974 0.18360 0.51630 0.28395 0.51401 0.24898 0.51473 0.25474 0.51403 0.26990 0.46917 0.13505 0.46838 0.13543 0.50663 0.27961 0.50752 0.25299 0.50907 0.26331 0.50676 0.28315 0.50863 0.26429 0.50603 0.23204 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 40 Cl Cl Cl Cl P P O O O O O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.034852 0.046610 0.016846 0.035391 1.278260 1.275273 -0.490437 -0.523443 -0.687716 -0.659621 -0.594027 -0.608610 0.786937 0.776393 -0.948244 -0.934748 -0.328538 -0.360889 -0.338974 -0.342993 -0.230142 -0.235330 -0.650602 -0.650559 0.336983 0.295467 0.329887 0.316667 0.199748 0.237009 0.230535 0.216068 0.395782 0.396186 0.213762 0.239484 0.227622 0.210090 0.227088 0.261935 0.00000 -1.24234671e+00 -8.80315671e-01 -1.09716271e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.1577 -2.2375 -2.7887 4.7702 -150.9724 -186.7842 -184.4785 -9.8938 -0.0971 -6.7227 23.1060 -12.7058 -10.4002 -9.8938 -0.0971 -6.7227 -131.9616 -255.5585 172.6815 -23.3293 -165.0465 74.3599 -0.2790 -83.5705 56.5983 -41.5707 -11804.3393 -3715.2156 -1727.6770 -26.2124 -135.7270 285.5762 23.8795 97.4633 -24.3965 -2658.6789 -2404.4831 -921.8580 -36.9252 -16.0574 63.6285 0 -3439.3112156 4.628E-9 1.047E-5 17.1787359,-9.4464784,-7.7322575,-7.3557737,-0.0722094,-4.9981327 C01 [X(C12H16Cl4O6P2)] -1.2423467 -0.8803157 -1.0971627 @ -0.000002576 -0.000007836 0.000001947 -0.000000288 -0.000012614 0.000001742 -0.000008792 -0.000005403 0.000000232 -0.000003651 0.000009120 -0.000002095 0.000026884 0.000026100 -0.000004408 -0.000020870 0.000001894 -0.000017465 -0.000023739 0.000022097 0.000013539 0.000018031 -0.000009559 -0.000009937 0.000004303 -0.000003651 0.000003529 -0.000000142 -0.000001937 0.000008159 0.000002628 -0.000009318 0.000004418 -0.000003353 -0.000009473 -0.000010289 -0.000008754 -0.000003293 -0.000005079 -0.000021405 -0.000014581 -0.000010081 0.000019201 0.000008877 0.000004607 0.000025709 -0.000014642 0.000036199 0.000000993 0.000006600 0.000009425 0.000010795 0.000019381 0.000000210 -0.000016949 0.000021991 -0.000001864 0.000029208 -0.000011691 0.000001710 0.000002203 -0.000012578 -0.000003732 -0.000016827 0.000009410 -0.000002618 0.000011655 -0.000009696 0.000000768 -0.000008053 -0.000007384 -0.000006956 -0.000002832 0.000001890 -0.000003448 -0.000001822 -0.000008828 0.000014277 -0.000000417 0.000005480 -0.000011250 -0.000001328 0.000002118 -0.000002657 -0.000000634 0.000008883 0.000000065 -0.000004073 0.000000222 -0.000002868 0.000001579 -0.000005613 -0.000000940 0.000001268 -0.000009702 -0.000003396 -0.000007040 -0.000005330 -0.000002509 0.000003142 0.000001536 -0.000004036 -0.000003896 0.000013066 0.000000452 0.000001320 0.000007091 0.000002923 -0.000009603 0.000009717 0.000008242 0.000000683 -0.000007271 0.000000456 0.000001522 -0.000002383 -0.000002605 0.000005920 -0.000002691 -0.000004668 443.8843219999998 AuxInfo=1/0/N:23,24,21,22,15,16,13,14,17,19,18,20,1,3,2,4,9,11,10,12,7,8,5,6/E:(1,2)(3,4)(5,6)(7,8)(9,10,11,12)(13,14,15,16)(17,19)(18,20)(21,22)(23,24)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,18.1,20.1,23.4,24.4/rA:40ClClClClP4P4OOOOO1O1C3C3CCC3C3C3C3CCCCHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s5;s6;s5;s6;;;s5s13;s6s14;s1s13;s2s14s17;s3s13;s4s14s19;s7;s8;s21;s22;s15;s15;s16;s16;s21;s21;s22;s22;s9;s10;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000267985 EM64L-G09RevD.01 2-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C12H16Cl4O6P2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 443.8843219999998 0 1 AuxInfo=1/0/N:23,24,21,22,15,16,13,14,17,19,18,20,1,3,2,4,9,11,10,12,7,8,5,6/E:(1,2)(3,4)(5,6)(7,8)(9,10,11,12)(13,14,15,16)(17,19)(18,20)(21,22)(23,24)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,18.1,20.1,23.4,24.4/rA:40ClClClClP4P4OOOOO1O1C3C3CCC3C3C3C3CCCCHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s5;s6;s5;s6;;;s5s13;s6s14;s1s13;s2s14s17;s3s13;s4s14s19;s7;s8;s21;s22;s15;s15;s16;s16;s21;s21;s22;s22;s9;s10;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16639.inp" -scrdir="/scratch/" chk=000267985-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 000267985 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 35 35 35 35 31 31 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 30.9737634 30.9737634 15.9949146 15.9949146 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 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 3 3 3 3 1 1 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 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 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| 0.000225 0.000040 0.065223 0.026826 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.166357e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 3280.9008407974 320 712 320 117 117 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 40 40 40 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 0 443.8843219999998 AuxInfo=1/0/N:23,24,21,22,15,16,13,14,17,19,18,20,1,3,2,4,9,11,10,12,7,8,5,6/E:(1,2)(3,4)(5,6)(7,8)(9,10,11,12)(13,14,15,16)(17,19)(18,20)(21,22)(23,24)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,18.1,20.1,23.4,24.4/rA:40ClClClClP4P4OOOOO1O1C3C3CCC3C3C3C3CCCCHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s5;s6;s5;s6;;;s5s13;s6s14;s1s13;s2s14s17;s3s13;s4s14s19;s7;s8;s21;s22;s15;s15;s16;s16;s21;s21;s22;s22;s9;s10;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.197715 0.000000 5.567093 6.417493 0.000000 6.413723 5.559797 3.192328 0.000000 3.776519 6.100436 4.028012 6.256275 0.000000 6.226859 3.884021 6.247230 3.921957 7.295380 0.000000 5.385460 7.334836 3.623236 6.157652 1.733629 7.752758 0.000000 7.749995 5.384632 6.803759 3.910512 8.570780 1.725224 8.790133 0.000000 4.329375 7.195245 5.287125 7.804628 1.747803 8.907967 2.774340 10.230645 0.000000 6.093104 4.581272 5.365825 3.565145 6.246678 1.742619 6.444309 2.701443 7.951737 0.000000 3.585667 5.500188 4.903397 6.435387 1.585368 6.599281 2.728514 8.023582 2.834538 5.528593 0.000000 6.427332 3.781978 7.546775 5.475689 7.923820 1.595088 8.583812 2.846131 9.445877 2.776574 6.976574 0.000000 2.785620 4.124862 2.789926 4.123012 2.824394 5.428512 3.721485 6.589700 4.071525 4.879400 3.293322 6.284533 0.000000 4.124147 2.784093 4.125088 2.783970 5.372588 2.851192 6.036966 3.923378 6.823487 3.060420 5.173126 3.896609 2.894754 0.000000 3.082407 5.326586 3.111267 5.338195 1.899935 6.859231 2.931702 8.033124 2.737809 6.144451 2.994451 7.651202 1.504551 4.398995 0.000000 5.333227 3.092583 5.331571 3.091001 6.802226 1.895068 7.396687 2.717025 8.289116 2.893452 6.445621 3.013664 4.399164 1.504488 5.903245 0.000000 1.806591 2.789016 4.094078 4.607284 3.581427 4.884451 4.799065 6.256233 4.708837 4.675498 3.527274 5.458181 1.419793 2.469905 2.545626 3.852999 0.000000 2.787414 1.807559 4.609949 4.088402 4.794681 3.667691 5.832684 5.047218 6.063703 3.848103 4.492017 4.235216 2.468641 1.419718 3.847070 2.553107 1.410003 0.000000 4.088172 4.605334 1.812307 2.786843 3.697264 4.893767 4.015741 5.756487 5.115302 4.268868 4.158278 6.047126 1.418542 2.466971 2.558500 3.849426 2.418353 2.797823 0.000000 4.609285 4.089918 2.788029 1.804488 4.883341 3.682976 5.207981 4.414376 6.385728 3.344996 5.004973 4.974226 2.470494 1.420095 3.857073 2.551058 2.802861 2.420865 1.409513 0.000000 6.359256 8.461812 3.786715 6.744386 2.829708 8.899786 1.490723 9.800196 3.205174 7.624396 4.121599 9.854309 4.529865 6.988767 3.515357 8.372961 5.777312 6.867180 4.693745 5.984394 0.000000 8.979594 6.605294 7.915872 5.075361 9.571502 2.784091 9.665905 1.494057 11.273737 3.378459 8.902256 3.408277 7.844689 5.310553 9.237645 4.170206 7.539033 6.370290 7.000617 5.724420 10.711713 0.000000 7.318117 9.658895 5.314041 8.243754 3.661141 10.215712 2.488821 11.172713 3.453272 8.872779 4.804508 11.071525 5.862897 8.396677 4.701323 9.787663 7.005834 8.164684 6.170828 7.460615 1.530085 12.018397 0.000000 9.642526 6.945494 9.242630 6.386681 10.649034 3.491322 10.901149 2.504383 12.309886 4.473575 9.860930 3.481958 8.872669 6.195708 10.301750 4.892572 8.364394 7.092097 8.164533 6.856908 12.015127 1.531566 13.307013 0.000000 2.621297 5.327749 4.104118 6.186874 2.420160 7.446932 3.746744 8.709217 2.626145 6.899498 3.397747 8.097517 2.164991 4.912615 1.100629 6.393688 2.713984 4.103449 3.418473 4.601404 4.236970 9.961395 5.217782 10.929102 0.000000 4.108628 6.204960 2.616924 5.330695 2.468818 7.445343 2.898845 8.449032 3.079619 6.677127 3.822200 8.392011 2.168208 4.924874 1.100422 6.406754 3.429161 4.613104 2.718317 4.112947 3.014908 9.656512 4.293928 10.810153 1.798980 0.000000 6.198973 4.115426 5.316260 2.605888 7.406444 2.417245 7.820695 2.484061 8.910898 3.335739 7.203443 3.739908 4.917214 2.168187 6.400945 1.100276 4.610172 3.429840 4.100894 2.709146 8.667261 3.970050 10.134749 4.805400 6.961581 6.741848 0.000000 5.328023 2.627916 6.188667 4.099922 7.373150 2.426951 8.154431 3.277275 8.748480 3.746343 6.963399 3.015863 4.916570 2.166944 6.396920 1.101205 4.108677 2.719289 4.600660 3.420582 9.149746 4.666512 10.540993 5.073112 6.723135 6.976797 1.803542 0.000000 6.015610 8.254662 3.549600 6.672029 2.910599 9.015516 2.150107 9.921608 3.035808 7.903655 4.418582 9.999250 4.199696 6.827238 3.034408 8.261611 5.485206 6.647608 4.453341 5.825404 1.108601 10.951052 2.188400 12.230058 3.631439 2.306847 8.531303 8.971228 0.000000 7.011626 8.793929 3.463085 6.337961 3.609604 8.782807 2.051612 9.510213 4.258903 7.444854 4.757685 9.857969 4.854448 7.013496 4.101846 8.309194 6.175795 7.113673 4.688862 5.869064 1.102942 10.358616 2.191357 11.732004 4.965654 3.496066 8.482841 9.173201 1.796397 0.000000 9.687888 7.415436 8.024815 5.064277 10.078782 3.620151 10.028426 2.047095 11.794965 4.048799 9.537192 4.453332 8.303920 5.823964 9.678745 4.714930 8.142960 7.015941 7.313652 6.034611 10.965504 1.102474 12.298267 2.196607 10.457520 9.986393 4.271400 5.287707 11.198475 10.513446 0.000000 8.871846 6.730577 7.779962 5.218138 9.153529 2.888699 9.169571 2.131694 10.875078 2.949496 8.393997 3.420100 7.720719 5.438961 9.034286 4.522758 7.471718 6.416993 6.921609 5.768694 10.267590 1.107106 11.498745 2.198679 9.801531 9.477999 4.486883 5.127251 10.608245 9.913543 1.795135 0.000000 4.810029 7.676468 6.142137 8.570167 2.332816 9.400183 3.238571 10.782392 0.991269 8.392392 2.969839 9.820665 4.871573 7.500651 3.641835 8.927775 5.369404 6.683003 5.929728 7.142337 3.744941 11.755546 3.653808 12.754025 3.497755 4.050898 9.608663 9.368768 3.776386 4.806446 12.322860 11.290044 0.000000 5.958315 4.622295 5.802898 4.426405 6.036425 2.316892 6.305420 3.490787 7.712155 0.992013 5.102026 2.803681 5.047215 3.589757 6.195923 3.581905 4.754597 4.056393 4.668664 3.958121 7.597970 3.960477 8.736176 4.883041 6.907709 6.830490 4.193796 4.294826 7.957192 7.505207 4.736396 3.351659 8.045953 0.000000 8.190497 10.542723 5.742134 8.775899 4.639396 11.046423 3.440832 11.911216 4.318335 9.712948 5.871102 11.982653 6.613427 9.152220 5.430493 10.540092 7.832451 8.990307 6.820858 8.123939 2.172035 12.766556 1.106584 14.099288 5.920702 4.844559 10.806085 11.313331 2.557883 2.513180 12.975309 12.275670 4.562610 9.643255 0.000000 7.783798 9.969217 5.788814 8.503499 4.019156 10.255519 2.689516 11.200009 4.023172 8.799510 4.858036 11.062265 6.356421 8.703259 5.335749 10.029461 7.437826 8.515418 6.599569 7.794108 2.174377 11.927334 1.103198 13.216854 5.925535 5.056774 10.397008 10.823612 3.101089 2.553141 12.215371 11.319741 4.033326 8.585184 1.790539 0.000000 6.968743 9.561280 5.842244 8.771865 3.487428 10.510590 2.826816 11.595136 2.785085 9.247704 4.625385 11.255410 5.914088 8.597395 4.607820 10.033835 6.930654 8.184394 6.462198 7.792032 2.183709 12.491957 1.103119 13.713241 4.906210 4.336603 10.470177 10.699855 2.512993 3.107884 12.848033 11.984137 2.838013 9.049932 1.791298 1.796543 0.000000 10.624844 7.978928 10.068472 7.230256 11.460296 4.469684 11.623690 3.454290 13.143320 5.226466 10.626982 4.384972 9.817780 7.213730 11.217393 5.955833 9.353072 8.115140 9.080503 7.800918 12.741658 2.170233 13.994700 1.106560 11.881030 11.712527 5.841871 6.173678 13.022054 12.413998 2.539979 2.547090 13.552094 5.554386 14.783064 13.836781 14.437830 0.000000 9.904972 7.067349 9.525240 6.531613 11.151412 3.887040 11.458486 2.742501 12.782780 5.118146 10.451316 3.950574 9.157045 6.352851 10.628261 4.930068 8.615003 7.281536 8.425481 7.057820 12.518797 2.180344 13.866582 1.103622 11.211359 11.106506 4.707392 4.967230 12.648118 12.236138 2.540657 3.112106 13.282556 5.636289 14.629340 13.850138 14.263375 1.790604 0.000000 9.114540 6.350287 9.326336 6.657265 10.329525 3.222657 10.721643 2.810396 11.946026 4.307567 9.426305 2.738355 8.638273 6.007954 10.051622 4.752068 7.989911 6.712442 8.094018 6.838091 11.919028 2.184645 13.169470 1.103171 10.608744 10.658436 4.908688 4.800836 12.135465 11.731384 3.111912 2.545017 12.337107 4.541234 14.019331 13.073731 13.497269 1.794788 1.792954 0.000000 C12H16Cl4O6P2 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 0 443.8843219999998 AuxInfo=1/0/N:23,24,21,22,15,16,13,14,17,19,18,20,1,3,2,4,9,11,10,12,7,8,5,6/E:(1,2)(3,4)(5,6)(7,8)(9,10,11,12)(13,14,15,16)(17,19)(18,20)(21,22)(23,24)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,18.1,20.1,23.4,24.4/rA:40ClClClClP4P4OOOOO1O1C3C3CCC3C3C3C3CCCCHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s5;s6;s5;s6;;;s5s13;s6s14;s1s13;s2s14s17;s3s13;s4s14s19;s7;s8;s21;s22;s15;s15;s16;s16;s21;s21;s22;s22;s9;s10;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2441216 0.0868259 0.0751502 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= 20100 NPrTT= 95812 LenC2= 15035 LenP2D= 42435. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 320 RedAO= T EigKep= 2.22D-04 NBF= 320 NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320 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= 292 293 293 293 293 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -3438.42821571856 -3437.52422263129 0.903993087270 -3438.37816010664 -0.853937475349 -3437.39265211324 0.985507993400 -3439.28260907347 -1.889956960234 -3439.26264240332 0.019966670157 -3439.24881660504 0.013825798279 -3439.30971044537 -0.060893840329 -3439.31063466911 -0.000924223745 -3439.31069486538 -0.000060196268 -3439.31071095440 -0.000016089017 -3439.31104547878 -0.000334524379 -3439.31104907452 -0.000003595746 -3439.31104690745 0.000002167069 -3439.31104977129 -0.000002863837 -3439.31104996362 -0.000000192331 -3439.31104996704 -0.000000003422 -3439.31104996776 -0.000000000724 -3439.31104996789 -0.000000000129 -3439.31104996778 0.000000000112 -3439.31104997 20 3.427758125964e+03 -1.470178137182e+04 4.553811355090e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 330190 IEndB= 330190 NGot= 939524096 MDV= 939313267 LenX= 939313267 LenY= 939210426 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 939523372 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= 630000000 NMat= 123 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= 123 NMatS0= 123 NMatT0= 0 NMatD0= 123 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 2.38D-14 1.00D-09 XBig12= 4.98D+02 1.07D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 2.38D-14 1.00D-09 XBig12= 1.58D+02 2.29D+00. 120 vectors produced by pass 2 Test12= 2.38D-14 1.00D-09 XBig12= 1.18D+00 1.69D-01. 120 vectors produced by pass 3 Test12= 2.38D-14 1.00D-09 XBig12= 1.75D-03 4.63D-03. 102 vectors produced by pass 4 Test12= 2.38D-14 1.00D-09 XBig12= 5.86D-07 9.73D-05. 18 vectors produced by pass 5 Test12= 2.38D-14 1.00D-09 XBig12= 4.93D-11 6.50D-07. 3 vectors produced by pass 6 Test12= 2.38D-14 1.00D-09 XBig12= 1.08D-14 8.00D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 603 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 245.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 319.200 4.280 257.108 1.198 14.753 160.992 493.135 19.322 536.892 18.004 62.075 290.196 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5275.500S Fri Mar 2 01:54:14 2018 -100.73685 -100.73251 -100.73187 -100.73166 -76.50360 -76.49893 -18.80301 -18.79457 -18.79386 -18.79314 -18.74921 -18.74586 -10.00779 -10.00633 -10.00602 -10.00565 -9.98044 -9.97904 -9.96961 -9.96015 -9.95399 -9.94781 -9.90079 -9.88932 -9.21581 -9.21145 -9.21078 -9.21061 -7.04195 -7.03768 -7.03702 -7.03687 -7.02769 -7.02719 -7.02330 -7.02273 -7.02272 -7.02251 -7.02197 -7.02181 -6.47416 -6.46957 -4.69147 -4.69053 -4.68854 -4.68664 -4.68618 -4.68392 -0.97277 -0.96865 -0.93533 -0.93136 -0.88494 -0.87761 -0.87603 -0.83900 -0.81924 -0.79875 -0.77445 -0.74863 -0.72281 -0.69989 -0.69115 -0.67862 -0.65808 -0.60302 -0.58851 -0.57105 -0.56957 -0.54682 -0.54215 -0.51088 -0.48432 -0.48167 -0.46268 -0.45105 -0.44339 -0.43611 -0.42923 -0.42748 -0.42174 -0.41935 -0.41346 -0.40439 -0.39826 -0.38999 -0.38411 -0.38077 -0.37635 -0.37223 -0.36692 -0.35791 -0.35241 -0.34727 -0.34372 -0.33065 -0.32944 -0.32549 -0.31967 -0.31326 -0.31192 -0.30917 -0.30419 -0.29725 -0.28938 -0.28754 -0.28128 -0.27841 -0.27768 -0.26398 -0.26110 -0.25421 -0.24559 -0.24167 -0.23794 -0.23636 -0.23185 -0.09816 -0.08261 -0.08033 -0.04822 -0.04730 -0.03469 -0.02652 -0.00642 0.00032 0.01695 0.02018 0.02448 0.03989 0.05054 0.05970 0.06699 0.07454 0.07654 0.08965 0.10052 0.10614 0.10757 0.11823 0.12724 0.13244 0.13370 0.15513 0.15614 0.15947 0.16490 0.16622 0.16687 0.17201 0.18560 0.18781 0.18902 0.19240 0.19530 0.19974 0.21238 0.22525 0.23500 0.24746 0.25716 0.25834 0.25944 0.26897 0.27257 0.27379 0.28646 0.28914 0.29805 0.30274 0.30699 0.31793 0.32019 0.32741 0.33046 0.33614 0.34363 0.36232 0.36482 0.36981 0.37238 0.37849 0.40009 0.40035 0.40755 0.42169 0.42540 0.43233 0.43699 0.45510 0.46963 0.47830 0.48360 0.50120 0.50513 0.52499 0.53542 0.54389 0.54764 0.55258 0.56477 0.59973 0.60893 0.62655 0.63497 0.63922 0.64793 0.65058 0.66450 0.67630 0.68570 0.69174 0.69461 0.70301 0.71106 0.71551 0.72674 0.73111 0.74802 0.75713 0.76550 0.76872 0.78426 0.78725 0.79720 0.81084 0.81735 0.82350 0.83358 0.83933 0.85700 0.86718 0.87362 0.87459 0.88276 0.88805 0.91342 0.92991 0.93424 0.93790 0.96422 0.96720 0.98278 0.98844 1.00381 1.01680 1.03085 1.04965 1.06561 1.07062 1.07512 1.07957 1.08943 1.09602 1.11791 1.13297 1.13855 1.14734 1.16047 1.17268 1.22767 1.25124 1.26242 1.27183 1.28905 1.32703 1.43851 1.44684 1.52800 1.53920 1.67617 1.68658 4.63117 4.65528 4.66991 4.69031 4.73416 4.75719 5.84233 5.84575 5.85586 5.86382 5.86781 5.87785 5.88122 5.88563 5.90062 5.90483 5.97058 5.98629 6.20006 6.23821 8.74409 8.79747 8.93344 8.94725 22.25516 22.46350 22.47265 22.51741 22.53770 22.59430 22.61080 22.61489 22.62546 22.64442 22.65116 22.77437 41.39530 41.40952 41.47330 41.47707 41.51138 41.52111 166.55552 166.59696 217.64105 217.70267 217.84751 217.87354 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 40 Cl Cl Cl Cl P P O O O O O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.034933 0.046597 0.016797 0.035396 1.278257 1.275964 -0.490423 -0.523537 -0.687735 -0.659711 -0.593991 -0.608871 0.787104 0.776581 -0.948228 -0.934763 -0.328866 -0.361029 -0.338855 -0.343034 -0.230308 -0.235401 -0.650559 -0.650717 0.337014 0.295431 0.329839 0.316622 0.199791 0.237049 0.230559 0.216087 0.395774 0.396156 0.213776 0.239492 0.227593 0.210145 0.227134 0.261934 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 Cl P P O O O O O O C C C C C C C C C C C C 0.034933 0.046597 0.016797 0.035396 1.278257 1.275964 -0.490423 -0.523537 -0.291961 -0.263555 -0.593991 -0.608871 0.787104 0.776581 -0.315783 -0.288303 -0.328866 -0.361029 -0.338855 -0.343034 0.206532 0.211246 0.030303 0.048496 0.00000 -1.15313529e+00 -1.06663343e+00 -1.02641866e+00 3.19199587e+02 4.28044105e+00 2.57107704e+02 1.19762400e+00 1.47528761e+01 1.60992339e+02 -23.5015 -8.6385 -2.2010 -0.0022 0.0006 0.0008 7.0140 12.8230 17.0927 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -23.2421 12.3466 16.6615 18.2228 29.3623 37.7599 41.3372 56.9383 66.3990 78.5500 82.3341 90.5140 105.4160 119.7956 127.2502 143.7456 171.3421 173.6806 191.5830 193.6034 213.0164 214.5667 228.4888 229.3905 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