Gaussian 09 GINC-KIMIK2028 CBGUSER 000265712 EM64L-G09RevD.01 4-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 300.1782999999998 0 1 AuxInfo=1/0/N:23,19,22,20,21,13,14,18,15,16,9,17,11,12,10,8,7,5,3,4,6,2,1/E:(4,5)(6,7)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:39OOOOO1OCCC3C3C3C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;s1s2;s3s4s7;s7;s5s8;s10;s1s11;s9;s9;s11;s12;s6s16;s15s17;s2;s13;s14;s20s21;s6;s13;s14;s15;s16;s3;s4;s18;s19;s19;s19;s20;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29275.inp" -scrdir="/scratch/" chk=000265712.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 000265712 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 16 16 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 1 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 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 0 0 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 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 R41 1 1 2 2 3 3 4 4 5 6 6 7 7 8 9 9 10 11 11 12 13 13 14 14 15 15 16 16 17 18 19 19 19 20 20 21 21 22 23 23 23 7 12 7 19 8 28 8 29 10 17 23 8 9 10 13 14 11 12 15 16 20 24 21 25 18 26 17 27 18 30 31 32 33 22 34 22 35 36 37 38 39 1.474 1.3646 1.4082 1.4498 1.4114 0.9904 1.4069 1.0013 1.2093 1.3653 1.4517 1.5668 1.5077 1.5661 1.4043 1.3996 1.451 1.4177 1.4114 1.3987 1.3953 1.0956 1.3988 1.0932 1.3865 1.096 1.4033 1.0871 1.4136 1.084 1.0939 1.0943 1.0968 1.4003 1.089 1.3978 1.089 1.0894 1.0986 1.0938 1.0939 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 8 8 17 1 1 1 2 2 8 3 3 3 4 4 7 7 7 13 5 5 8 10 10 12 1 1 11 9 9 20 9 9 21 11 11 18 12 12 17 6 6 16 15 15 17 2 2 2 31 31 32 13 13 22 14 14 22 20 20 21 6 6 6 37 37 38 1 2 3 4 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 12 19 28 29 23 2 8 9 8 9 9 4 7 10 7 10 10 13 14 14 8 11 11 12 15 15 11 16 16 20 24 24 21 25 25 18 26 26 17 27 27 16 18 18 17 30 30 31 32 33 32 33 33 22 34 34 22 35 35 21 36 36 37 38 39 38 39 39 119.7485 116.2832 110.4181 110.5376 118.4383 105.8254 110.3671 105.3957 104.2606 115.7348 114.941 107.7789 110.9778 105.332 107.3257 112.5572 112.8009 117.8753 121.8245 120.2979 117.8484 128.0846 114.0651 121.2733 120.4853 118.2352 123.6474 114.4263 121.923 119.7482 119.3889 120.8603 119.659 119.8936 120.4473 121.3623 118.2333 120.4033 117.6381 121.2317 121.1301 112.8054 125.0477 122.1455 118.6768 120.1502 121.1729 109.8451 110.0055 101.8229 111.7044 111.5014 111.5294 120.0362 119.9146 120.0491 120.1349 119.7682 120.0968 120.1225 119.8868 119.9905 101.5722 110.2617 110.2559 111.0681 111.0394 112.1614 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D91 D92 D93 D94 D95 12 12 12 7 7 19 19 19 7 7 7 28 28 28 29 29 29 23 23 17 17 17 1 1 1 2 2 2 9 9 9 1 1 2 2 8 8 3 3 4 4 7 7 7 7 14 14 7 7 13 13 5 5 8 8 10 10 15 15 10 10 12 12 1 1 11 11 9 9 24 24 9 9 25 25 11 11 26 26 12 12 27 27 6 6 16 16 13 13 34 34 14 14 35 35 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 7 7 7 12 12 7 7 7 19 19 19 8 8 8 8 8 8 17 17 23 23 23 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 14 14 14 14 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 20 20 20 20 21 21 21 21 18 18 18 18 17 17 17 17 18 18 18 18 22 22 22 22 22 22 22 22 2 8 9 11 16 1 8 9 31 32 33 4 7 10 3 7 10 16 18 37 38 39 3 4 10 3 4 10 3 4 10 13 14 13 14 13 14 5 11 5 11 5 11 20 24 20 24 21 25 21 25 12 15 12 15 1 16 1 16 18 26 18 26 17 27 17 27 22 34 22 34 22 35 22 35 17 30 17 30 6 18 6 18 15 30 15 30 21 36 21 36 20 36 20 36 74.0553 -38.1756 -162.8404 13.3809 -167.2634 65.3656 -178.1925 -50.927 67.6302 -55.724 -174.0977 42.9964 -74.2543 163.3693 90.6548 -149.7504 -25.0587 179.8743 0.3002 179.7878 -62.39 62.001 -69.2036 173.269 48.7248 177.5617 60.0342 -64.5099 49.8064 -67.721 167.7349 -172.611 7.9322 -56.0767 124.4665 65.6416 -113.8152 -95.4056 85.061 21.7705 -157.7629 143.4001 -36.1332 -179.854 -0.4379 -0.3886 179.0275 179.8153 -0.0669 0.3715 -179.5107 -168.4409 12.4763 11.0349 -168.0479 1.6242 -177.6847 -179.273 1.4182 177.7846 -1.8344 -1.3256 179.0555 -179.7751 0.1249 -0.407 179.4929 0.1299 -179.9921 -179.2774 0.6006 -0.0966 179.9965 179.7849 -0.122 0.2414 -179.6346 179.8522 -0.0238 179.6708 -0.741 -0.2293 179.3589 -179.6344 0.2402 0.8293 -179.2961 0.1436 -179.9965 -179.7343 0.1257 -0.1606 179.9796 179.746 -0.1138 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 214 234 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= 14535 NPrTT= 75222 LenC2= 12640 LenP2D= 40430. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 4.44D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 214 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00241 0.00516 0.00793 0.01008 0.01094 0.01350 0.01545 0.01569 0.01753 0.01806 0.01862 0.01964 0.02007 0.02032 0.02063 0.02077 0.02080 0.02092 0.02098 0.02099 0.02106 0.02110 0.02113 0.02125 0.02146 0.02151 0.02153 0.03216 0.05806 0.06177 0.07228 0.08202 0.09643 0.09943 0.10048 0.10623 0.10657 0.11675 0.13107 0.15739 0.15943 0.15990 0.15997 0.15999 0.16000 0.16000 0.16000 0.16000 0.16001 0.16003 0.16025 0.16054 0.16083 0.16238 0.16681 0.16783 0.19439 0.21203 0.21980 0.22017 0.22525 0.23336 0.23636 0.24080 0.24666 0.24890 0.25089 0.25326 0.25399 0.26936 0.27526 0.28500 0.31512 0.33773 0.33853 0.34049 0.34128 0.34246 0.34333 0.34375 0.34408 0.34482 0.34718 0.34890 0.34931 0.34963 0.35184 0.35628 0.37397 0.38075 0.38667 0.39203 0.41183 0.41501 0.41749 0.41775 0.42171 0.43344 0.44435 0.45077 0.45266 0.45738 0.45786 0.46104 0.46689 0.47562 0.48264 0.49449 0.50043 0.52327 0.87378 RFO step: Lambda=-9.92148816D-08. 1 2 0.00104951 0.00000059 0.00000044 0.00000010 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 R41 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 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 D91 D92 D93 D94 D95 2.83276 2.64604 2.72629 2.79108 2.75874 1.87816 2.69374 1.89492 2.39565 2.63469 2.77570 2.95804 2.87561 2.93838 2.68131 2.67628 2.75412 2.70525 2.68114 2.65170 2.66589 2.06762 2.67188 2.06573 2.64856 2.06954 2.67385 2.06455 2.69552 2.06514 2.08862 2.08713 2.07879 2.67469 2.07026 2.67130 2.07055 2.07095 2.07739 2.09072 2.09053 2.05069 2.01144 1.87787 1.85108 2.06211 1.91325 1.89031 1.85684 1.82703 1.99825 1.97628 1.95210 1.91957 1.81877 1.91790 1.92761 1.92602 2.06408 2.12780 2.09043 2.06195 2.20662 2.01424 2.09176 2.12216 2.06909 2.14696 2.02891 2.10730 2.09509 2.07610 2.11183 2.09369 2.08113 2.10828 2.12236 2.05336 2.10732 2.08457 2.10576 2.09283 2.00484 2.16728 2.11103 2.07168 2.09526 2.11623 1.93885 1.93301 1.82774 1.91454 1.92384 1.92454 2.09819 2.08949 2.09549 2.09882 2.08911 2.09526 2.09011 2.09656 2.09651 1.83063 1.94020 1.93958 1.91645 1.91667 1.91855 1.18164 -0.80214 -2.93200 0.28720 -2.84803 1.04017 3.06447 -1.04452 1.03570 -1.09652 3.11226 0.89928 -1.23693 2.98182 1.68912 -2.45690 -0.32801 3.13626 0.00382 3.13875 -1.07427 1.06864 -1.00073 3.12614 0.99630 -3.04089 1.08598 -1.04386 1.05420 -1.10212 3.05123 -2.85281 0.33372 -0.73679 2.44974 1.35602 -1.74064 -1.77049 1.34334 0.32860 -2.84076 2.45269 -0.71666 -3.10776 0.01466 -0.01012 3.11231 3.10567 -0.04908 0.00967 3.13811 -2.98006 0.18200 0.19196 -2.92917 0.04809 -3.10014 -3.11335 0.02160 3.09618 -0.02724 -0.02521 3.13457 3.13402 -0.00056 -0.00137 -3.13595 0.00435 3.13929 -3.11768 0.01726 -0.00348 3.13800 -3.13171 0.00978 0.00834 -3.12719 3.13119 -0.00433 3.13431 -0.01612 -0.01425 3.11851 -3.13855 -0.00310 0.01272 -3.13501 0.00188 3.14084 -3.13305 0.00592 -0.00231 -3.14128 3.13939 0.00043 0.00001 -0.00001 0.00001 -0.00001 0.00002 0.00000 0.00008 0.00007 0.00011 0.00003 -0.00001 -0.00005 -0.00001 -0.00005 -0.00001 -0.00002 -0.00006 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00004 -0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00004 0.00002 0.00002 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00003 0.00002 0.00001 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 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 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 0.00000 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 0.00000 0.00000 0.00000 0.00001 0.00004 0.00003 -0.00001 0.00004 0.00004 0.00017 0.00010 0.00019 0.00009 -0.00003 -0.00018 0.00007 -0.00005 0.00000 -0.00003 -0.00005 0.00001 -0.00001 -0.00005 -0.00002 -0.00001 -0.00003 0.00001 -0.00002 -0.00001 -0.00008 0.00003 0.00004 0.00000 0.00000 0.00003 0.00000 -0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00002 -0.00017 -0.00009 -0.00006 -0.00025 -0.00012 0.00001 -0.00006 0.00000 0.00006 -0.00002 0.00001 -0.00011 -0.00004 0.00004 0.00020 -0.00009 -0.00002 -0.00004 0.00003 0.00001 -0.00004 -0.00006 0.00010 -0.00009 0.00004 0.00005 0.00003 0.00004 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0.00002 0.00000 -0.00002 -0.00002 0.00002 0.00000 -0.00003 -0.00001 0.00004 0.00000 -0.00004 -0.00012 0.00026 0.00013 -0.00014 -0.00015 0.00007 -0.00152 -0.00156 -0.00153 -0.00045 -0.00042 -0.00062 -0.00058 -0.00044 -0.00050 0.00001 0.00002 -0.00018 -0.00022 -0.00016 -0.00030 -0.00036 -0.00015 -0.00026 -0.00032 -0.00011 -0.00039 -0.00045 -0.00024 -0.00090 -0.00110 -0.00106 -0.00127 -0.00087 -0.00107 0.00073 0.00039 0.00068 0.00035 0.00048 0.00015 -0.00015 -0.00007 0.00005 0.00013 0.00013 0.00014 -0.00007 -0.00007 -0.00038 -0.00042 0.00000 -0.00004 -0.00023 -0.00009 -0.00019 -0.00005 0.00013 0.00010 0.00009 0.00006 0.00015 0.00007 0.00002 -0.00006 0.00003 -0.00005 -0.00004 -0.00012 0.00001 0.00001 0.00000 0.00001 -0.00009 -0.00012 -0.00006 -0.00009 -0.00001 -0.00002 0.00007 0.00005 0.00004 0.00007 0.00005 0.00009 -0.00010 0.00001 -0.00002 0.00009 0.00008 -0.00003 0.00007 -0.00003 0.00001 -0.00003 0.00003 -0.00005 0.00002 0.00002 0.00035 0.00017 0.00021 0.00013 -0.00002 -0.00026 0.00006 -0.00019 0.00000 -0.00005 -0.00015 0.00003 -0.00001 -0.00003 -0.00001 0.00000 -0.00003 0.00001 -0.00004 0.00000 -0.00009 0.00002 0.00005 -0.00003 -0.00002 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00015 0.00008 -0.00007 -0.00024 0.00003 -0.00004 -0.00008 -0.00014 0.00013 -0.00003 0.00015 -0.00008 0.00013 0.00004 0.00007 -0.00024 0.00007 -0.00009 0.00006 0.00005 -0.00020 0.00004 0.00015 -0.00009 0.00007 0.00002 0.00001 0.00001 -0.00001 -0.00006 0.00006 0.00001 -0.00001 0.00000 0.00001 -0.00002 -0.00007 0.00009 -0.00001 0.00000 0.00001 -0.00011 0.00007 0.00004 -0.00002 -0.00002 0.00004 0.00003 -0.00005 0.00005 0.00000 -0.00003 0.00000 0.00003 -0.00007 0.00004 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00002 -0.00002 0.00002 0.00002 0.00000 0.00002 -0.00004 -0.00041 -0.00050 -0.00055 0.00046 0.00030 -0.00010 -0.00013 0.00013 -0.00180 -0.00179 -0.00179 -0.00046 -0.00059 -0.00076 -0.00083 -0.00067 -0.00069 0.00004 0.00006 -0.00018 -0.00019 -0.00020 -0.00010 -0.00014 0.00006 -0.00008 -0.00012 0.00008 -0.00023 -0.00027 -0.00007 -0.00127 -0.00171 -0.00144 -0.00188 -0.00117 -0.00162 0.00093 0.00065 0.00073 0.00045 0.00071 0.00044 -0.00037 -0.00029 0.00006 0.00014 0.00042 0.00061 -0.00003 0.00016 -0.00088 -0.00074 -0.00057 -0.00043 0.00009 0.00026 -0.00005 0.00012 -0.00012 -0.00014 0.00003 0.00000 0.00001 0.00004 -0.00014 -0.00011 -0.00005 -0.00010 -0.00013 -0.00018 -0.00002 -0.00004 -0.00021 -0.00023 -0.00014 -0.00017 -0.00012 -0.00015 0.00005 0.00002 0.00001 -0.00001 0.00009 0.00012 0.00012 0.00015 0.00000 0.00007 0.00005 0.00012 0.00003 -0.00003 0.00006 -0.00001 2.83277 2.64601 2.72632 2.79103 2.75876 1.87818 2.69409 1.89509 2.39586 2.63481 2.77567 2.95778 2.87567 2.93819 2.68131 2.67624 2.75397 2.70527 2.68113 2.65168 2.66587 2.06761 2.67185 2.06574 2.64851 2.06954 2.67375 2.06456 2.69557 2.06511 2.08860 2.08713 2.07879 2.67466 2.07026 2.67129 2.07055 2.07093 2.07738 2.09072 2.09053 2.05054 2.01152 1.87780 1.85084 2.06214 1.91321 1.89023 1.85670 1.82716 1.99823 1.97643 1.95202 1.91970 1.81881 1.91797 1.92738 1.92609 2.06399 2.12786 2.09049 2.06175 2.20665 2.01439 2.09167 2.12223 2.06911 2.14696 2.02892 2.10729 2.09503 2.07616 2.11184 2.09368 2.08113 2.10830 2.12233 2.05329 2.10741 2.08456 2.10577 2.09284 2.00473 2.16735 2.11107 2.07166 2.09523 2.11627 1.93888 1.93296 1.82780 1.91454 1.92381 1.92454 2.09821 2.08942 2.09553 2.09881 2.08910 2.09527 2.09011 2.09658 2.09649 1.83061 1.94023 1.93959 1.91645 1.91669 1.91852 1.18123 -0.80264 -2.93256 0.28766 -2.84773 1.04007 3.06433 -1.04439 1.03390 -1.09831 3.11047 0.89882 -1.23752 2.98106 1.68829 -2.45757 -0.32869 3.13630 0.00388 3.13857 -1.07445 1.06844 -1.00084 3.12600 0.99636 -3.04098 1.08586 -1.04378 1.05397 -1.10238 3.05117 -2.85408 0.33201 -0.73823 2.44786 1.35485 -1.74225 -1.76957 1.34399 0.32933 -2.84030 2.45341 -0.71622 -3.10814 0.01437 -0.01005 3.11245 3.10609 -0.04848 0.00965 3.13827 -2.98094 0.18126 0.19138 -2.92960 0.04818 -3.09988 -3.11340 0.02172 3.09606 -0.02738 -0.02518 3.13457 3.13403 -0.00051 -0.00151 -3.13606 0.00430 3.13919 -3.11781 0.01708 -0.00350 3.13796 -3.13192 0.00954 0.00820 -3.12736 3.13108 -0.00448 3.13435 -0.01609 -0.01423 3.11851 -3.13846 -0.00298 0.01284 -3.13487 0.00188 3.14091 -3.13299 0.00604 -0.00228 -3.14131 3.13945 0.00042 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000114 0.000016 0.004271 0.001050 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.777578e-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 R41 1 1 2 2 3 3 4 4 5 6 6 7 7 8 9 9 10 11 11 12 13 13 14 14 15 15 16 16 17 18 19 19 19 20 20 21 21 22 23 23 23 7 12 7 19 8 28 8 29 10 17 23 8 9 10 13 14 11 12 15 16 20 24 21 25 18 26 17 27 18 30 31 32 33 22 34 22 35 36 37 38 39 1.499 1.4002 1.4427 1.477 1.4599 0.9939 1.4255 1.0028 1.2677 1.3942 1.4688 1.5653 1.5217 1.5549 1.4189 1.4162 1.4574 1.4316 1.4188 1.4032 1.4107 1.0941 1.4139 1.0931 1.4016 1.0952 1.4149 1.0925 1.4264 1.0928 1.1052 1.1045 1.1 1.4154 1.0955 1.4136 1.0957 1.0959 1.0993 1.1064 1.1063 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 7 7 8 8 17 1 1 1 2 2 8 3 3 3 4 4 7 7 7 13 5 5 8 10 10 12 1 1 11 9 9 20 9 9 21 11 11 18 12 12 17 6 6 16 15 15 17 2 2 2 31 31 32 13 13 22 14 14 22 20 20 21 6 6 6 37 37 38 1 2 3 4 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 12 19 28 29 23 2 8 9 8 9 9 4 7 10 7 10 10 13 14 14 8 11 11 12 15 15 11 16 16 20 24 24 21 25 25 18 26 26 17 27 27 16 18 18 17 30 30 31 32 33 32 33 33 22 34 34 22 35 35 21 36 36 37 38 39 38 39 39 117.4957 115.2469 107.5939 106.0588 118.1501 109.6212 108.3065 106.3889 104.681 114.4915 113.2326 111.8473 109.9831 104.2078 109.8875 110.444 110.3529 118.2631 121.914 119.7731 118.141 126.4298 115.4073 119.8489 121.5908 118.5502 123.0116 116.248 120.7394 120.0398 118.952 120.999 119.9599 119.24 120.7958 121.6022 117.6489 120.7406 119.4372 120.6513 119.9103 114.8687 124.1759 120.9533 118.6985 120.0494 121.2512 111.0878 110.7533 104.722 109.695 110.2279 110.268 120.2172 119.7189 120.0629 120.2534 119.6973 120.0493 119.7542 120.1242 120.1214 104.8874 111.1653 111.1295 109.8046 109.8174 109.9251 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D90 D91 D92 D93 D94 12 12 12 7 7 19 19 19 7 7 7 28 28 28 29 29 29 23 23 17 17 17 1 1 1 2 2 2 9 9 9 1 1 2 2 8 8 3 3 4 4 7 7 7 7 14 14 7 7 13 13 5 5 8 8 10 10 15 15 10 10 12 12 1 1 11 11 9 9 24 24 9 9 25 25 11 11 26 26 12 12 27 27 6 6 16 16 13 13 34 34 14 14 35 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 7 7 7 12 12 7 7 7 19 19 19 8 8 8 8 8 8 17 17 23 23 23 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 14 14 14 14 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 20 20 20 20 21 21 21 21 18 18 18 18 17 17 17 17 18 18 18 18 22 22 22 22 22 22 22 2 8 9 11 16 1 8 9 31 32 33 4 7 10 3 7 10 16 18 37 38 39 3 4 10 3 4 10 3 4 10 13 14 13 14 13 14 5 11 5 11 5 11 20 24 20 24 21 25 21 25 12 15 12 15 1 16 1 16 18 26 18 26 17 27 17 27 22 34 22 34 22 35 22 35 17 30 17 30 6 18 6 18 15 30 15 30 21 36 21 36 20 36 20 67.7031 -45.9594 -167.9915 16.4554 -163.1802 59.5972 175.581 -59.8466 59.3412 -62.8259 178.3194 51.5248 -70.8711 170.8459 96.7795 -140.7699 -18.7935 179.6946 0.2189 179.8372 -61.5511 61.2287 -57.3379 179.1144 57.0838 -174.2302 62.222 -59.8086 60.4012 -63.1465 174.8229 -163.4539 19.1208 -42.2149 140.3597 77.6942 -99.7311 -101.4418 76.9675 18.8272 -162.7635 140.529 -41.0617 -178.0618 0.8402 -0.5796 178.3224 177.9417 -2.8123 0.5543 179.8003 -170.7451 10.4277 10.9983 -167.829 2.7552 -177.625 -178.382 1.2377 177.3978 -1.5605 -1.4442 179.5975 179.5661 -0.032 -0.0784 -179.6765 0.249 179.8682 -178.6301 0.9891 -0.1994 179.7942 -179.4335 0.5601 0.4778 -179.1746 179.4042 -0.2482 179.5825 -0.9234 -0.8164 178.6777 -179.8259 -0.1778 0.7288 -179.6231 0.1075 179.9568 -179.5103 0.339 -0.1325 -179.9818 179.8739 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 300.1782999999998 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12.571031 10.511244 12.478599 0.000000 6.378452 7.472056 7.963190 8.913608 7.138052 2.134247 7.505629 7.694734 8.770493 6.586500 5.200181 5.124921 9.962840 8.977069 4.222234 4.093297 2.783574 2.879563 7.577620 11.179540 10.315493 11.342434 1.106364 10.025216 8.217669 4.774226 4.526569 8.841502 8.879757 2.385833 8.492057 6.731560 7.829166 12.102245 10.650584 12.367631 1.804624 0.000000 6.380482 7.889522 7.532984 8.901826 7.149437 2.133725 7.596921 7.598940 8.776642 6.560399 5.189660 5.121458 10.070146 8.798611 4.217474 4.094258 2.780728 2.877538 8.203635 11.221808 10.101597 11.240083 1.106262 10.252072 7.925459 4.766534 4.535774 8.395625 8.879743 2.384236 9.037754 7.389639 8.646627 12.206256 10.321712 12.235786 1.804682 1.811646 0.000000 0.4997686 0.1646411 0.1431101 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 254 254 254 254 254 MxSgAt= 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 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14535 NPrTT= 75222 LenC2= 12606 LenP2D= 40217. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 4.52D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 253 253 254 254 254 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1106.95108607793 -1106.95511936805 -0.004033290129 -1107.22828918016 -0.273169812107 -1107.24204478077 -0.013755600605 -1107.32858994752 -0.086545166754 -1107.33165937897 -0.003069431451 -1107.33182700738 -0.000167628412 -1107.33196024296 -0.000133235580 -1107.33197044210 -0.000010199140 -1107.33193688847 0.000033553634 -1107.33193708489 -0.000000196422 -1107.33193737538 -0.000000290484 -1107.33193763198 -0.000000256609 -1107.33193766795 -0.000000035963 -1107.33193766988 -0.000000001937 -1107.33193766997 -0.000000000085 -1107.33193766997 0.000000000003 -1107.33193767001 -0.000000000043 -1107.33193767 18 1.103380958591e+03 -6.584917382480e+03 2.376863200190e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=602845127. IVT= 227704 IEndB= 227704 NGot= 939524096 MDV= 345774562 LenX= 345774562 LenY= 345705477 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.58980175e-01 -1.23713672e+00 -1.09208024e-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 8 8 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 1 -0.011938862 -0.010519787 0.012239324 -0.002196006 0.019048776 -0.012204392 0.010474441 -0.005243618 0.034407369 -0.011394505 0.019469262 -0.016957365 0.015315267 0.079836019 -0.012855624 0.005645037 -0.012478979 0.001040238 0.009040228 0.001826043 0.003294028 -0.005495823 -0.006281924 -0.004937717 0.005454141 0.007183769 -0.001858016 -0.025431596 -0.075458453 0.007598467 0.006765243 0.005334498 0.000557396 0.005750384 -0.004648255 0.002688589 -0.001334668 0.010393216 -0.008239622 0.008667437 -0.007017813 0.005133988 -0.000973990 0.009752808 -0.001528432 -0.001137029 0.010742466 -0.000807552 -0.009110459 -0.003683416 -0.000704649 0.006919601 -0.000386884 0.000306945 0.002804645 0.004865732 -0.006642681 -0.008808386 0.003342741 -0.002116317 0.000448110 -0.007723494 0.004913920 -0.010867470 -0.004239634 0.002998491 -0.001986979 -0.013351578 0.000694871 0.000623005 -0.001404364 0.000583524 -0.000451931 0.001200639 -0.000578877 -0.001017410 -0.000195818 0.000282405 -0.000210564 -0.002495172 -0.000208664 -0.000996759 -0.001297625 -0.003160246 0.003550880 -0.006010486 0.000711769 0.006055481 0.001257917 0.000473261 -0.005911703 -0.005382114 -0.002264886 0.001984445 -0.007412556 -0.000949870 -0.001209426 -0.005922303 -0.005149710 -0.003849384 0.001910628 -0.001246428 -0.000200717 -0.003745680 0.002563241 -0.003958419 -0.001922991 0.001335310 0.007833165 0.002164443 0.000372758 0.005929587 0.003994845 -0.004598188 0.005220990 0.004499141 0.004813342 0.079836019 0.012626958 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1107.35113131093 -1107.35114832338 -0.000017012452 -1107.35114815404 0.000000169343 -1107.35114839188 -0.000000237839 -1107.35114839590 -0.000000004026 -1107.35114839918 -0.000000003280 -1107.35114839925 -0.000000000070 -1107.35114839929 -0.000000000037 -1107.35114840 8 1.102193506175e+03 -6.542879398223e+03 2.356508034504e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=602845127. IVT= 227704 IEndB= 227704 NGot= 939524096 MDV= 345774562 LenX= 345774562 LenY= 345705477 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 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 -18.813123 -18.806340 -18.784087 -18.769440 -18.767789 -18.767046 -10.027731 -10.016880 -9.994464 -9.989421 -9.986506 -9.965315 -9.940190 -9.927271 -9.924302 -9.923473 -9.920895 -9.915348 -9.913871 -9.912405 -9.911613 -9.911524 -9.909830 -1.008137 -0.989428 -0.980885 -0.949580 -0.941407 -0.911689 -0.795974 -0.784076 -0.726667 -0.717019 -0.693658 -0.679980 -0.677907 -0.654584 -0.626629 -0.600201 -0.576406 -0.561404 -0.548434 -0.534860 -0.516327 -0.502689 -0.484413 -0.480936 -0.462773 -0.458641 -0.455001 -0.439702 -0.429239 -0.425368 -0.405613 -0.400876 -0.399079 -0.394015 -0.384558 -0.381950 -0.380027 -0.374287 -0.372114 -0.364908 -0.358367 -0.341991 -0.337247 -0.330771 -0.326864 -0.320095 -0.310373 -0.305263 -0.296808 -0.295027 -0.281269 -0.275836 -0.249976 -0.240717 -0.235203 -0.231761 -0.229834 -0.218771 -0.216461 -0.212016 -0.100968 -0.053129 -0.044327 -0.042405 -0.007668 0.025293 0.036569 0.055733 0.060740 0.078805 0.085474 0.088246 0.090563 0.101564 0.104449 0.109896 0.126750 0.133458 0.136067 0.141271 0.144391 0.147805 0.154693 0.156183 0.158294 0.165555 0.167586 0.169725 0.174495 0.184918 0.186331 0.196503 0.208520 0.211558 0.214724 0.217334 0.218860 0.227559 0.229400 0.239021 0.249139 0.259775 0.267810 0.273992 0.279217 0.285097 0.287069 0.292089 0.298504 0.304673 0.314039 0.318645 0.320633 0.331291 0.338352 0.342239 0.354016 0.355076 0.360835 0.362650 0.367839 0.370664 0.379309 0.385842 0.393161 0.396760 0.399296 0.409122 0.415415 0.417288 0.422532 0.429734 0.431887 0.441808 0.449898 0.451367 0.457567 0.475846 0.482174 0.487698 0.504955 0.511773 0.526812 0.538924 0.558521 0.572154 0.580728 0.589127 0.600770 0.607081 0.613185 0.617645 0.625886 0.648775 0.652817 0.669384 0.671570 0.689784 0.701817 0.721075 0.733758 0.745237 0.754811 0.766969 0.773760 0.798142 0.817185 0.838729 0.848450 0.858071 0.875071 0.877917 0.883473 0.893804 0.902908 0.912796 0.935819 0.943670 0.954176 0.964123 0.973105 0.987208 1.003876 1.009882 1.012472 1.034094 1.037280 1.050441 1.065136 1.071256 1.087844 1.101966 1.113929 1.123354 1.134361 1.145515 1.155869 1.166682 1.177850 1.207784 1.224385 1.254880 1.270051 1.280486 1.324133 1.350113 1.362167 1.387017 1.452293 1.512064 1.669612 1.747130 1.776080 1.809904 1.846975 1.913280 22.263555 22.369291 22.494256 22.498130 22.522971 22.547883 22.555456 22.563234 22.573263 22.605686 22.634807 22.674801 22.686207 22.697311 22.712441 22.777055 22.778976 41.532753 41.537775 41.539400 41.573796 41.597896 41.616799 29.116283 29.114857 29.116296 29.116774 29.116247 29.117284 15.959339 15.958555 15.953345 15.957038 15.954846 15.958204 15.957893 15.954083 15.951540 15.953033 15.954171 15.952518 15.956029 15.955601 15.955503 15.954656 15.954229 2.292397 2.546324 2.456881 2.681343 2.628745 2.768832 1.608999 1.531134 1.756899 1.724569 1.715503 1.621566 1.677801 1.676337 1.747534 1.669004 1.774124 1.574661 1.539259 1.584768 1.644761 1.696235 1.456705 1.581399 1.577095 1.366090 1.718862 1.578879 1.187126 1.491376 1.308863 1.446868 1.277414 1.567617 1.502741 1.565444 1.268220 1.230769 1.379104 2.037115 1.571785 1.629344 1.872071 1.505085 1.595173 1.594876 2.017025 1.428079 2.107427 2.151702 1.887833 1.949146 2.219459 2.166818 1.841826 1.337243 1.861050 2.229640 1.921850 1.811637 1.977925 1.501506 1.528078 1.448967 1.911094 2.159467 2.272756 2.038897 1.741564 1.204328 1.713303 1.642055 1.499282 1.586747 1.892021 1.386460 1.276016 1.546674 1.578668 1.883342 1.375982 1.735103 1.589970 1.190922 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2.849299 2.824844 2.766969 2.747528 2.778606 3.044646 2.830598 2.943637 3.161041 3.165204 3.053844 2.889282 3.156792 3.003839 3.000702 5.192628 5.261950 5.238575 5.453712 5.291129 5.565919 57.409848 57.407154 57.411122 57.391816 57.401616 57.402890 57.404600 57.404337 57.410147 57.399669 57.397108 57.394314 57.398372 57.392987 57.400792 57.384370 57.383309 105.842781 105.842442 105.850974 105.841356 105.838591 105.839033 1.102193506175D+03 PT4467.900S Sun Mar 4 21:17:32 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 O O 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 H -0.297111 -0.223473 -0.404028 -0.437416 -0.193486 -0.245864 0.152982 -0.091352 0.277697 0.135538 0.205148 0.304846 -0.334603 -0.391735 -0.352709 -0.551561 0.368041 -0.398549 -0.522831 -0.246852 -0.225999 -0.238636 -0.538182 0.302017 0.280861 0.267152 0.284516 0.375209 0.382154 0.251416 0.232784 0.232629 0.234167 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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 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 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 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 1.13235 0.85927 0.94077 0.93778 0.97337 1.17895 1.27319 0.17746 0.36707 0.45357 1.13238 0.85930 0.94261 0.93145 1.33605 1.11959 0.95889 0.46738 0.32990 0.17401 1.13237 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18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O O 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 H -0.293769 -0.251570 -0.416584 -0.423545 -0.241508 -0.254940 0.181302 -0.060896 0.281385 0.129149 0.229994 0.293846 -0.324860 -0.400352 -0.362641 -0.537523 0.362384 -0.378938 -0.522627 -0.237292 -0.221978 -0.234696 -0.535577 0.281289 0.279961 0.270872 0.280488 0.375295 0.383990 0.248252 0.233906 0.234975 0.235545 0.230366 0.228995 0.230570 0.250562 0.227381 0.228790 0.00000 8.48263775e-01 -1.42581373e+00 -3.08733322e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.1561 -3.6241 -0.7847 4.2893 -90.1657 -140.5063 -131.1061 -0.3721 -0.5014 -0.9458 30.4270 -19.9136 -10.5134 -0.3721 -0.5014 -0.9458 143.9634 -25.7581 -12.9392 -13.9328 -39.6997 14.2236 -23.7889 -15.7126 9.7272 10.4592 -5528.3178 -1967.6797 -784.7193 -95.7123 41.1463 -13.5987 32.3368 -5.7130 61.5376 -1492.7745 -1382.5629 -455.6456 -47.3298 -27.7880 22.5049 0 -1107.3511484 9.197E-9 3.265E-5 22.6217505,-14.8052855,-7.816465,-0.2766676,-0.3727877,-0.7032005 C01 [X(C17H16O6)] 0.8482638 -1.4258137 -0.3087333 @ 0.000012730 -0.000012649 0.000036426 0.000018158 -0.000050275 -0.000007495 -0.000002622 0.000008091 0.000024416 -0.000090969 -0.000000478 -0.000027401 -0.000008164 0.000119380 -0.000000757 0.000023405 -0.000018751 0.000003379 -0.000039324 0.000105853 0.000002259 0.000105125 -0.000092900 -0.000018267 -0.000004453 -0.000039020 0.000030610 -0.000009546 -0.000200686 -0.000022504 -0.000023614 0.000075597 0.000013010 -0.000004859 -0.000004354 -0.000017338 0.000004741 0.000011481 -0.000000039 -0.000003461 0.000000351 -0.000021161 0.000020085 -0.000018131 -0.000000392 0.000008306 -0.000018697 -0.000001393 -0.000041394 0.000050141 0.000002239 -0.000002109 0.000009915 -0.000000080 -0.000005687 -0.000004537 -0.000003312 0.000005966 -0.000018504 0.000003638 0.000000140 0.000002066 -0.000001167 0.000010232 0.000006884 0.000001517 0.000000152 0.000008160 0.000005035 -0.000003175 -0.000003610 -0.000003161 0.000001166 0.000003565 0.000007558 -0.000010014 0.000005791 -0.000002159 0.000004948 0.000003688 0.000003838 -0.000004366 0.000010527 -0.000003920 0.000034141 0.000054391 -0.000007481 -0.000015356 0.000003911 -0.000006643 0.000012912 -0.000000515 0.000002870 -0.000000271 0.000008213 -0.000001617 -0.000004677 -0.000006219 -0.000000251 0.000005318 -0.000001620 0.000001762 0.000002356 0.000002860 -0.000000106 0.000007174 -0.000003042 0.000000758 -0.000000026 0.000004388 0.000003985 -0.000000740 -0.000002743 0.000008775 -0.000002227 0.000001479 -0.000005430 300.1782999999998 AuxInfo=1/0/N:23,19,22,20,21,13,14,18,15,16,9,17,11,12,10,8,7,5,3,4,6,2,1/E:(4,5)(6,7)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:39OOOOO1OCCC3C3C3C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;s1s2;s3s4s7;s7;s5s8;s10;s1s11;s9;s9;s11;s12;s6s16;s15s17;s2;s13;s14;s20s21;s6;s13;s14;s15;s16;s3;s4;s18;s19;s19;s19;s20;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000265712 EM64L-G09RevD.01 4-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C17H16O6)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 300.1782999999998 0 1 AuxInfo=1/0/N:23,19,22,20,21,13,14,18,15,16,9,17,11,12,10,8,7,5,3,4,6,2,1/E:(4,5)(6,7)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:39OOOOO1OCCC3C3C3C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;s1s2;s3s4s7;s7;s5s8;s10;s1s11;s9;s9;s11;s12;s6s16;s15s17;s2;s13;s14;s20s21;s6;s13;s14;s15;s16;s3;s4;s18;s19;s19;s19;s20;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29987.inp" -scrdir="/scratch/" chk=000265712-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 000265712 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 16 16 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 1 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 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 0 0 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 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| 0.000240 0.000055 0.061093 0.012861 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.465345e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1976.8267245815 262 616 262 83 83 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 0 300.1782999999998 AuxInfo=1/0/N:23,19,22,20,21,13,14,18,15,16,9,17,11,12,10,8,7,5,3,4,6,2,1/E:(4,5)(6,7)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:39OOOOO1OCCC3C3C3C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;s1s2;s3s4s7;s7;s5s8;s10;s1s11;s9;s9;s11;s12;s6s16;s15s17;s2;s13;s14;s20s21;s6;s13;s14;s15;s16;s3;s4;s18;s19;s19;s19;s20;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.404350 0.000000 2.868237 3.680242 0.000000 3.740724 2.799503 2.389970 0.000000 4.176115 3.667491 3.191542 2.689545 0.000000 4.745875 6.330808 6.546085 7.801152 6.541034 0.000000 1.499035 1.442691 2.478572 2.449548 3.634776 6.077721 0.000000 2.484234 2.382495 1.459859 1.425467 2.425766 6.453487 1.565329 0.000000 2.418665 2.493423 3.006981 3.013948 4.923593 7.153254 1.521707 2.577801 0.000000 2.921757 2.852422 2.379761 2.449113 1.267724 5.677245 2.561470 1.554926 3.932634 0.000000 2.488796 3.198367 3.056107 3.748108 2.434244 4.221512 2.897783 2.546854 4.338394 1.457418 0.000000 1.400223 3.004204 3.214280 4.206927 3.691134 3.664153 2.479083 2.852986 3.721689 2.500050 1.431554 0.000000 3.731223 2.940830 3.888151 3.070783 5.444461 8.451367 2.524604 3.281245 1.418889 4.693419 5.375072 4.958117 0.000000 2.738720 3.718565 3.415496 4.176439 5.916499 7.139612 2.569018 3.526817 1.416228 4.820128 4.969408 4.084881 2.452471 0.000000 3.756140 4.433866 4.244421 4.953739 2.966361 3.739976 4.303861 3.869903 5.751246 2.510671 1.418799 2.450258 6.781589 6.324015 0.000000 2.380665 4.147056 4.437784 5.609142 4.889433 2.367512 3.730358 4.246369 4.794716 3.789439 2.464122 1.403222 6.094146 4.885805 2.827282 0.000000 3.684758 5.158844 5.304049 6.458607 5.153454 1.394216 4.896337 5.132523 6.096354 4.287052 2.830337 2.433655 7.357168 6.253379 2.432905 1.414938 0.000000 4.237006 5.288080 5.239438 6.195114 4.365406 2.492540 5.140981 4.994587 6.512240 3.799226 2.461990 2.838304 7.665493 6.885060 1.401555 2.472419 1.426410 0.000000 2.916342 1.476975 4.922947 4.204606 5.045684 6.407896 2.465865 3.769468 3.025325 4.192518 4.183470 3.615871 3.387920 4.005556 5.289155 4.383483 5.457666 5.856298 0.000000 4.853178 4.313382 4.879327 4.258123 6.763412 9.553026 3.828489 4.543976 2.451013 6.023957 6.687487 6.166832 1.410726 2.828388 8.104026 7.211850 8.534613 8.939925 4.536555 0.000000 4.142985 4.877689 4.514019 5.112709 7.150114 8.420035 3.859723 4.725705 2.450465 6.125121 6.369164 5.493384 2.826922 1.413898 7.728597 6.229244 7.608489 8.284653 5.015491 2.446925 0.000000 5.021691 5.120357 5.146161 5.150682 7.520122 9.543121 4.354050 5.145604 2.833366 6.640275 7.115106 6.393964 2.450157 2.451799 8.521945 7.273428 8.648274 9.216384 5.239663 1.415383 1.413592 0.000000 6.089172 7.511914 7.638638 8.857382 7.246938 1.468836 7.343226 7.552165 8.507725 6.571743 5.139056 4.888126 9.781977 8.551251 4.290821 3.720841 2.456343 2.890745 7.643163 10.930441 9.849527 10.964759 0.000000 4.103995 2.650227 4.141278 2.664093 5.035804 8.700053 2.696469 3.226120 2.171035 4.483406 5.332750 5.151314 1.094137 3.436936 6.684491 6.372559 7.532025 7.677511 3.239587 2.185677 3.920770 3.447696 9.958833 0.000000 2.348623 4.019921 3.352252 4.626188 5.918714 6.289745 2.775810 3.673091 2.170962 4.730748 4.597356 3.554335 3.438593 1.093138 5.850115 4.145224 5.498197 6.243699 4.295916 3.921446 2.185562 3.446613 7.703388 4.331334 0.000000 4.638419 4.968212 4.626483 5.082148 2.658699 4.656433 4.936015 4.223529 6.400258 2.704289 2.157417 3.432248 7.301928 7.086715 1.095155 3.922078 3.436526 2.175517 5.954661 8.648342 8.470342 9.170199 4.971351 7.082138 6.698484 0.000000 2.598735 4.535712 4.978212 6.209376 5.839249 2.565860 4.062733 4.858951 4.848120 4.671805 3.457823 2.173875 6.176458 4.698714 3.919650 1.092512 2.176529 3.458856 4.485620 7.155508 5.932434 7.055247 4.032553 6.591523 3.875678 5.014506 0.000000 3.296938 4.001084 0.993882 2.517111 3.996180 7.317179 2.723281 1.999032 2.715652 3.252270 3.978686 3.951841 3.433114 2.980623 5.217171 5.141520 6.128906 6.175974 5.156215 4.210139 3.851774 4.391756 8.475808 3.833913 3.123338 5.612811 5.532151 0.000000 4.361760 3.345845 2.849199 1.002751 2.078083 7.973306 3.207721 1.956597 3.980053 2.331848 3.773182 4.544812 4.038898 5.127516 4.772369 5.932084 6.591788 6.110836 4.794813 5.218181 6.099459 6.142108 8.900914 3.510428 5.489872 4.685567 6.663062 3.167508 0.000000 5.329748 6.288196 6.189699 7.113448 5.040498 2.785179 6.206814 5.973872 7.595508 4.674936 3.448076 3.931121 8.729170 7.970319 2.166233 3.466554 2.201435 1.092826 6.838603 10.016613 9.366888 10.305058 2.587812 8.700311 7.309560 2.508581 4.366806 7.147250 6.929571 0.000000 3.322100 2.139561 5.196156 4.476529 5.803029 7.165267 2.755686 4.177279 2.709800 4.919977 5.016777 4.319089 2.828904 3.578729 6.220303 5.073507 6.274083 6.782576 1.105249 3.746047 4.340344 4.413129 8.474975 2.857048 4.064274 6.909677 5.005215 5.222427 5.214993 7.799662 0.000000 2.615127 2.134795 5.121887 4.867360 5.341603 5.492077 2.776159 4.134160 3.446669 4.361736 3.973715 3.148173 4.135848 4.127378 4.955179 3.604613 4.680500 5.274170 1.104462 5.229198 5.224590 5.699006 6.756427 4.178488 4.148631 5.760503 3.577100 5.450699 5.432668 6.246562 1.806709 0.000000 3.887380 2.053620 5.721630 4.657623 5.291091 6.921183 3.351992 4.429808 3.984537 4.646655 4.703689 4.361916 4.100253 5.059183 5.652899 5.086343 5.985392 6.242585 1.100048 5.228303 6.010066 6.085023 8.042177 3.697522 5.390336 6.197459 5.270672 6.001826 5.096434 7.137677 1.808989 1.808782 0.000000 5.836196 4.974339 5.723802 4.759146 7.357892 10.543233 4.696898 5.299635 3.442215 6.752431 7.532718 7.111817 2.173176 3.923905 8.937407 8.197677 9.496831 9.837809 5.162138 1.095536 3.440689 2.181068 11.904435 2.517428 5.016958 9.410179 8.172391 5.040173 5.641958 10.901719 4.338915 5.971134 5.685141 0.000000 4.764666 5.826549 5.166413 6.074593 7.982568 8.657557 4.742006 5.576318 3.441477 6.913311 7.025773 6.051413 3.922611 2.175923 8.325884 6.612083 7.975634 8.759173 5.894755 3.441039 1.095691 2.179438 10.088660 5.016420 2.516437 9.118646 6.190504 4.505508 7.041387 9.821707 5.228340 5.961131 6.920820 4.347982 0.000000 6.083813 6.185344 6.127078 6.131003 8.565149 10.526378 5.449849 6.201468 3.929262 7.712074 8.199583 7.459425 3.442849 3.444721 9.603499 8.293076 9.677228 10.280943 6.231632 2.182025 2.180382 1.095897 11.959576 4.355258 4.353833 10.251047 8.014887 5.311107 7.106588 11.369237 5.335580 6.689169 7.036189 2.514202 2.512213 0.000000 6.790684 8.308509 8.495773 9.783150 8.293693 2.048329 8.121613 8.449936 9.191922 7.560657 6.111787 5.698967 10.490649 9.121483 5.353588 4.415010 3.324961 3.960819 8.302831 11.577563 10.358589 11.521781 1.099306 10.730146 8.227057 6.065836 4.484525 9.284932 9.884664 3.682016 9.074214 7.343182 8.718315 12.571031 10.511243 12.478599 0.000000 6.378452 7.472056 7.963190 8.913608 7.138052 2.134248 7.505628 7.694734 8.770492 6.586499 5.200180 5.124921 9.962840 8.977069 4.222233 4.093296 2.783574 2.879563 7.577619 11.179540 10.315493 11.342434 1.106364 10.025216 8.217669 4.774225 4.526568 8.841502 8.879756 2.385833 8.492056 6.731560 7.829166 12.102245 10.650583 12.367631 1.804625 0.000000 6.380481 7.889522 7.532984 8.901825 7.149437 2.133725 7.596921 7.598939 8.776642 6.560398 5.189660 5.121458 10.070146 8.798611 4.217474 4.094257 2.780727 2.877538 8.203635 11.221807 10.101597 11.240083 1.106262 10.252071 7.925459 4.766533 4.535774 8.395624 8.879743 2.384235 9.037753 7.389639 8.646626 12.206255 10.321712 12.235786 1.804682 1.811647 0.000000 C17H16O6 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 0 300.1782999999998 AuxInfo=1/0/N:23,19,22,20,21,13,14,18,15,16,9,17,11,12,10,8,7,5,3,4,6,2,1/E:(4,5)(6,7)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:39OOOOO1OCCC3C3C3C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;s1s2;s3s4s7;s7;s5s8;s10;s1s11;s9;s9;s11;s12;s6s16;s15s17;s2;s13;s14;s20s21;s6;s13;s14;s15;s16;s3;s4;s18;s19;s19;s19;s20;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4997687 0.1646411 0.1431101 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14535 NPrTT= 75222 LenC2= 12606 LenP2D= 40217. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 4.52D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 254 254 254 254 254 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1106.98158133833 -1107.09710614344 -0.115524805111 -1107.19916431961 -0.102058176174 -1106.27252086591 0.926643453704 -1107.26344645315 -0.990925587244 -1107.34629364168 -0.082847188530 -1107.35015866951 -0.003865027830 -1107.35106289470 -0.000904225187 -1107.35112974673 -0.000066852027 -1107.35114512222 -0.000015375494 -1107.35115919691 -0.000014074691 -1107.35115840703 0.000000789883 -1107.35115970916 -0.000001302137 -1107.35115980224 -0.000000093077 -1107.35115985430 -0.000000052054 -1107.35115985476 -0.000000000465 -1107.35115985491 -0.000000000146 -1107.35115985487 0.000000000037 -1107.35115985 18 1.102193406516e+03 -6.542879167036e+03 2.356507876084e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=602845559. IVT= 228136 IEndB= 228136 NGot= 939524096 MDV= 345774130 LenX= 345774130 LenY= 345705045 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 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= 939523440 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=602629067. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.49D-14 1.00D-09 XBig12= 6.10D+02 1.31D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.49D-14 1.00D-09 XBig12= 1.90D+02 2.04D+00. 117 vectors produced by pass 2 Test12= 1.49D-14 1.00D-09 XBig12= 7.79D-01 7.33D-02. 117 vectors produced by pass 3 Test12= 1.49D-14 1.00D-09 XBig12= 5.04D-04 1.79D-03. 94 vectors produced by pass 4 Test12= 1.49D-14 1.00D-09 XBig12= 1.06D-07 2.20D-05. 15 vectors produced by pass 5 Test12= 1.49D-14 1.00D-09 XBig12= 1.40D-11 3.30D-07. 3 vectors produced by pass 6 Test12= 1.49D-14 1.00D-09 XBig12= 4.10D-15 5.79D-09. InvSVY: IOpt=1 It= 1 EMax= 5.68D-14 Solved reduced A of dimension 580 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 213.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 307.199 11.039 202.348 0.757 15.608 129.499 511.901 53.402 464.452 10.579 53.977 221.022 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4219.800S Sun Mar 4 21:35:18 2018 -18.81312 -18.80634 -18.78409 -18.76946 -18.76780 -18.76705 -10.02774 -10.01690 -9.99447 -9.98943 -9.98651 -9.96531 -9.94019 -9.92727 -9.92430 -9.92346 -9.92090 -9.91535 -9.91386 -9.91240 -9.91160 -9.91152 -9.90981 -1.00814 -0.98943 -0.98089 -0.94959 -0.94141 -0.91170 -0.79597 -0.78407 -0.72667 -0.71702 -0.69366 -0.67997 -0.67791 -0.65459 -0.62663 -0.60020 -0.57641 -0.56140 -0.54843 -0.53486 -0.51633 -0.50269 -0.48441 -0.48094 -0.46278 -0.45864 -0.45500 -0.43970 -0.42924 -0.42536 -0.40561 -0.40087 -0.39908 -0.39402 -0.38456 -0.38195 -0.38003 -0.37429 -0.37212 -0.36491 -0.35837 -0.34199 -0.33725 -0.33077 -0.32686 -0.32009 -0.31037 -0.30526 -0.29681 -0.29503 -0.28127 -0.27584 -0.24999 -0.24072 -0.23520 -0.23176 -0.22984 -0.21877 -0.21646 -0.21202 -0.10097 -0.05312 -0.04432 -0.04240 -0.00767 0.02529 0.03656 0.05573 0.06073 0.07880 0.08548 0.08825 0.09057 0.10156 0.10444 0.10989 0.12675 0.13346 0.13606 0.14127 0.14439 0.14780 0.15469 0.15618 0.15829 0.16555 0.16759 0.16971 0.17449 0.18492 0.18633 0.19649 0.20851 0.21155 0.21473 0.21732 0.21885 0.22758 0.22940 0.23902 0.24913 0.25977 0.26781 0.27399 0.27920 0.28510 0.28706 0.29212 0.29852 0.30466 0.31402 0.31864 0.32061 0.33127 0.33834 0.34222 0.35403 0.35506 0.36083 0.36263 0.36784 0.37067 0.37930 0.38585 0.39316 0.39677 0.39929 0.40912 0.41541 0.41729 0.42251 0.42973 0.43191 0.44180 0.44991 0.45136 0.45758 0.47586 0.48217 0.48769 0.50497 0.51178 0.52683 0.53892 0.55850 0.57216 0.58073 0.58912 0.60076 0.60709 0.61319 0.61765 0.62591 0.64879 0.65285 0.66936 0.67156 0.68979 0.70181 0.72108 0.73376 0.74522 0.75481 0.76696 0.77376 0.79812 0.81718 0.83874 0.84845 0.85807 0.87507 0.87792 0.88347 0.89381 0.90289 0.91279 0.93580 0.94367 0.95419 0.96411 0.97310 0.98720 1.00387 1.00989 1.01245 1.03409 1.03728 1.05046 1.06513 1.07126 1.08784 1.10196 1.11392 1.12335 1.13435 1.14549 1.15586 1.16667 1.17782 1.20775 1.22437 1.25488 1.27003 1.28050 1.32413 1.35011 1.36217 1.38702 1.45229 1.51208 1.66961 1.74712 1.77606 1.80990 1.84696 1.91324 22.26356 22.36930 22.49425 22.49813 22.52297 22.54788 22.55546 22.56323 22.57326 22.60568 22.63480 22.67481 22.68622 22.69731 22.71244 22.77705 22.77899 41.53275 41.53777 41.53938 41.57379 41.59789 41.61679 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 O O 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 H -0.293734 -0.251502 -0.416477 -0.423451 -0.241472 -0.254932 0.180956 -0.061131 0.281784 0.129219 0.229981 0.293927 -0.324935 -0.400436 -0.362710 -0.537577 0.362437 -0.379013 -0.522634 -0.237367 -0.222010 -0.234662 -0.535575 0.281260 0.279968 0.270896 0.280489 0.375308 0.384006 0.248271 0.233900 0.234968 0.235554 0.230397 0.229007 0.230557 0.250564 0.227377 0.228790 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 O O O O O O C C C C C C C C C C C C C C C C C -0.293734 -0.251502 -0.041169 -0.039445 -0.241472 -0.254932 0.180956 -0.061131 0.281784 0.129219 0.229981 0.293927 -0.043675 -0.120468 -0.091814 -0.257088 0.362437 -0.130741 0.181788 -0.006970 0.006996 -0.004105 0.171157 0.00000 -8.95958217e-01 -1.35804885e+00 4.48351090e-01 3.07198967e+02 1.10385772e+01 2.02347657e+02 7.56883672e-01 1.56084068e+01 1.29499373e+02 -6.1908 -0.0006 -0.0002 0.0004 1.6511 6.5833 37.0676 45.5355 59.9276 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 37.0653 45.5131 59.9270 68.6476 88.5845 103.7345 108.4316 127.8757 143.6190 170.1398 193.2732 203.1669 209.9360 223.1470 225.5300 248.2827 260.7757 275.6548 301.3139 308.1471 328.6368 339.0121 366.6517 385.1420 405.5762 437.8521 455.0483 483.8081 504.2031 520.2535 549.2352 551.2369 577.4390 609.0208 615.4838 626.6086 670.9977 679.4163 687.3157 706.5056 723.2328 753.7602 764.9581 815.3582 837.2340 864.1260 875.1301 879.5365 905.4313 920.9556 942.2442 950.6061 968.8156 986.8915 991.0956 993.3403 1000.7561 1003.7804 1019.9710 1038.6970 1057.9571 1085.3622 1098.0616 1111.1345 1118.2912 1122.7609 1139.6303 1159.8071 1171.6859 1173.2497 1188.2679 1215.8342 1244.9589 1266.6955 1275.0123 1310.3728 1317.9237 1380.1030 1384.5616 1398.0891 1425.3190 1434.9139 1436.6338 1443.8133 1457.6147 1468.2283 1470.7231 1477.7642 1479.9444 1489.5407 1560.0142 1590.3807 1598.3083 1612.3101 1632.9768 2971.4586 2982.1532 3064.8058 3077.8811 3127.4327 3127.6083 3133.2827 3140.6201 3150.4384 3156.3090 3170.8564 3177.0761 3179.4536 3183.2514 3373.5460 3530.6029 4.2385 4.3254 5.7109 5.2585 4.1932 2.5836 4.1738 1.4373 3.3777 3.2057 3.9690 1.8574 1.3311 3.5302 2.4057 3.8985 4.5238 5.0967 4.8593 5.4599 5.8559 6.9429 8.2098 5.7420 2.9094 5.6352 3.3517 5.3271 3.6602 1.5036 5.2945 3.3381 8.7419 6.2615 6.4088 5.2288 6.2733 5.5107 4.2580 1.9498 5.9748 3.1485 2.0643 1.6663 3.8307 1.3127 1.8788 3.8701 5.9423 6.2717 1.6479 5.3840 1.3832 2.0615 4.2045 2.4543 2.7536 1.4758 4.7240 2.4344 4.8887 1.6326 2.7172 1.2572 1.3060 2.0425 1.5798 1.4866 1.5631 1.0599 1.1189 1.8437 3.8975 3.8317 1.5540 2.0936 1.3762 4.2653 3.8154 3.6001 1.1703 1.7238 1.3753 4.2943 1.0644 1.0505 1.1134 1.0600 2.2605 2.9240 7.9824 6.3440 10.5075 6.0478 7.5278 1.0324 1.0304 1.1045 1.1039 1.0916 1.0961 1.1003 1.0899 1.0890 1.0953 1.0960 1.0950 1.0968 1.0926 1.0638 1.0652 0.0034 0.0053 0.0121 0.0146 0.0194 0.0164 0.0289 0.0138 0.0410 0.0547 0.0874 0.0452 0.0346 0.1036 0.0721 0.1416 0.1813 0.2282 0.2599 0.3055 0.3726 0.4701 0.6503 0.5018 0.2820 0.6365 0.4089 0.7347 0.5482 0.2398 0.9410 0.5976 1.7174 1.3683 1.4304 1.2096 1.6641 1.4987 1.1851 0.5734 1.8413 1.0539 0.7117 0.6527 1.5821 0.5775 0.8477 1.7639 2.8702 3.1341 0.8620 2.8665 0.7649 1.1830 2.4333 1.4268 1.6248 0.8761 2.8956 1.5475 3.2239 1.1331 1.9303 0.9145 0.9623 1.5170 1.2089 1.1782 1.2643 0.8596 0.9308 1.6058 3.5592 3.6223 1.4884 2.1181 1.4083 4.7865 4.3094 4.1460 1.4008 2.0911 1.6724 5.2743 1.3324 1.3343 1.4189 1.3639 2.9171 3.8223 11.4457 9.4539 15.8150 9.2629 11.8270 5.3707 5.3992 6.1128 6.1615 6.2906 6.3172 6.3645 6.3338 6.3681 6.4289 6.4927 6.5123 6.5325 6.5233 7.1329 7.8227 1.0914 0.8806 0.6448 0.7739 1.7252 2.4149 7.6380 0.2991 4.4384 2.0343 5.1885 29.5022 40.5765 21.2277 2.7686 16.9749 4.9782 4.1969 6.3737 0.6801 5.6307 30.0540 11.8316 8.2853 0.6795 5.8442 0.5892 14.8443 1.8016 36.3472 11.4467 138.8168 1.2727 8.7996 1.8307 5.9013 9.9398 6.6085 23.1179 39.4669 15.8472 57.3536 18.8477 30.5879 14.4428 10.4600 49.8396 164.7535 28.1356 71.9989 5.0239 52.0052 2.6241 30.7133 54.6214 105.3180 23.2671 12.6804 131.7488 61.8913 59.8570 22.7871 196.8663 0.1996 22.9024 114.1762 67.0955 15.3464 91.6504 0.7892 10.3141 34.2321 105.1153 204.0908 12.7615 139.0581 20.1177 48.1176 62.7049 59.9926 6.3984 19.9795 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