Gaussian 09 GINC-KIMIK2030 CBGUSER 000210876 EM64L-G09RevD.01 20-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 260.2053999999998 0 1 AuxInfo=1/0/N:8,21,18,19,20,14,15,16,17,12,13,5,7,6,11,9,4,10,2,3,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.3,16.3,18.3,21.1/rA:41O1NNCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s2s4;s2s5;s2;s3;s1s3;s10;s9;s9;s12;s13;s11;s11;s14s15;s16;s17;s19s20;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3201.inp" -scrdir="/scratch/" chk=000210876.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 000210876 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 16 14 14 12 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 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 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 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 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 R42 R43 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 19 20 20 21 10 6 7 8 4 9 10 5 6 22 7 23 24 25 26 27 28 29 30 31 12 13 11 16 17 14 32 15 33 18 34 18 35 19 36 20 37 38 21 39 21 40 41 1.2198 1.4985 1.5017 1.4913 1.4948 1.4475 1.4115 1.546 1.5544 1.1267 1.5401 1.1058 1.1022 1.1053 1.1125 1.1122 1.1043 1.1014 1.1019 1.1001 1.4064 1.4047 1.4975 1.4003 1.4015 1.3961 1.0888 1.3966 1.0923 1.3992 1.0899 1.3983 1.0896 1.3979 1.09 1.3975 1.0907 1.0883 1.3988 1.0888 1.3991 1.0889 1.0893 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A71 A72 A73 A74 A75 6 6 7 4 4 9 3 3 3 5 5 6 4 4 4 7 7 23 2 2 2 4 4 25 2 2 2 5 5 27 2 2 2 29 29 30 3 3 12 1 1 3 10 10 16 9 9 14 9 9 15 12 12 18 13 13 18 11 11 19 11 11 20 14 14 15 16 16 21 17 17 21 19 19 20 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 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 20 20 20 21 21 21 7 8 8 9 10 10 5 6 22 6 22 22 7 23 24 23 24 24 4 25 26 25 26 26 5 27 28 27 28 28 29 30 31 30 31 31 12 13 13 3 11 11 16 17 17 14 32 32 15 33 33 18 34 34 18 35 35 19 36 36 20 37 37 15 38 38 21 39 39 21 40 40 20 41 41 105.8678 112.1264 112.1211 119.5091 118.6541 121.7981 113.0943 112.7123 106.4096 105.9304 109.3301 109.3302 105.3254 111.8991 110.8674 111.2332 111.7614 105.8767 109.0606 112.5897 106.2944 112.8115 109.5505 106.2671 108.6554 106.2325 112.187 110.6731 112.1115 106.8205 108.8033 108.8125 115.1579 106.9224 108.5779 108.2628 119.3975 120.1183 120.4826 119.4404 123.0551 117.5042 120.9333 118.5154 120.4863 119.3295 120.25 120.4183 119.4432 119.8673 120.6866 120.4293 119.6638 119.907 120.3554 119.6908 119.9533 119.5915 120.198 120.2105 119.6108 120.0148 120.3708 119.9596 119.9925 120.0477 120.0989 119.8571 120.044 120.0663 119.8784 120.0541 120.1423 119.9348 119.9226 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 7 7 7 8 8 8 6 6 6 8 8 8 6 6 6 7 7 7 9 9 9 10 10 10 4 4 10 10 4 4 9 9 3 3 3 6 6 6 22 22 22 3 3 3 5 5 5 22 22 22 4 4 4 23 23 23 24 24 24 3 3 13 13 3 3 12 12 1 1 3 3 10 10 17 17 10 10 16 16 9 9 32 32 9 9 33 33 12 12 34 34 13 13 35 35 11 11 36 36 11 11 37 37 16 16 39 39 17 17 40 40 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 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 19 19 19 19 20 20 20 20 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 4 4 4 4 4 4 9 9 9 9 10 10 10 10 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 12 12 12 12 13 13 13 13 11 11 11 11 16 16 16 16 17 17 17 17 14 14 14 14 15 15 15 15 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 4 25 26 4 25 26 5 27 28 5 27 28 29 30 31 29 30 31 5 6 22 5 6 22 12 13 12 13 1 11 1 11 7 23 24 7 23 24 7 23 24 2 25 26 2 25 26 2 25 26 2 27 28 2 27 28 2 27 28 14 32 14 32 15 33 15 33 16 17 16 17 19 36 19 36 20 37 20 37 18 34 18 34 18 35 18 35 15 38 15 38 14 38 14 38 21 39 21 39 21 40 21 40 20 41 20 41 19 41 19 41 -16.7249 -142.7419 101.3005 105.8349 -20.1821 -136.1397 23.3938 -95.709 147.9171 -99.1694 141.7278 25.3539 178.4219 62.2647 -59.4547 -62.6388 -178.796 59.4847 -72.1214 48.0076 167.8317 110.0972 -129.7739 -9.9497 -109.7495 70.716 67.9598 -111.5747 0.8585 -179.3618 -176.8698 2.9099 133.9759 12.9864 -104.9687 10.0432 -110.9463 131.0986 -107.6619 131.3486 13.3935 -120.2155 5.6736 123.827 3.9561 129.8451 -112.0014 121.6612 -112.4498 5.7037 -20.8579 95.4206 -145.4259 100.5661 -143.1553 -24.0019 -141.3273 -25.0487 94.1047 -179.5027 -0.0512 0.03 179.4816 179.6975 -0.9154 0.1681 179.5552 -116.676 60.4052 63.5529 -119.3659 177.4937 -2.5756 0.4698 -179.5994 -177.8505 1.4568 -0.7557 178.5516 -0.18 179.8038 -179.6306 0.3532 -0.2183 -179.9678 -179.6003 0.6502 0.1311 179.991 -179.8527 0.0073 0.0705 -179.7893 179.8194 -0.0405 0.0634 -179.9295 -179.8673 0.1397 0.5084 -179.8898 -178.7964 0.8054 -0.3076 179.8974 179.6853 -0.1097 0.0195 179.8146 -179.5815 0.2135 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 239 246 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 41 41 41 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= 13861 NPrTT= 70626 LenC2= 12630 LenP2D= 40937. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 7.85D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 Using GEDIIS/GDIIS optimizer. local minimum Step number 58 out of a maximum of 239 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00006 0.00233 0.00444 0.00492 0.00521 0.00834 0.01271 0.01600 0.01764 0.01899 0.01984 0.02037 0.02083 0.02097 0.02102 0.02103 0.02106 0.02108 0.02109 0.02112 0.02113 0.02118 0.02121 0.02167 0.02174 0.02179 0.02249 0.02703 0.03477 0.04399 0.04504 0.05025 0.05114 0.05313 0.05768 0.05936 0.06248 0.06565 0.06879 0.07107 0.07413 0.07719 0.08417 0.09082 0.10519 0.13979 0.14785 0.15483 0.15895 0.15934 0.15983 0.15994 0.15999 0.16000 0.16003 0.16009 0.16024 0.16047 0.16105 0.17426 0.19616 0.20882 0.21946 0.21985 0.22001 0.22032 0.23189 0.23492 0.23736 0.24723 0.25058 0.26141 0.26422 0.28047 0.29103 0.29605 0.30916 0.31347 0.32065 0.32348 0.32441 0.32805 0.32900 0.33254 0.33283 0.33446 0.33589 0.33712 0.34029 0.34358 0.34732 0.34795 0.34831 0.34864 0.34896 0.34934 0.34942 0.34954 0.35008 0.35163 0.38108 0.38815 0.41510 0.41635 0.41683 0.41895 0.45074 0.45179 0.45457 0.45655 0.45826 0.45930 0.46175 0.49253 0.50563 0.55027 0.83096 RFO step: Lambda=-4.13137758D-09. 1 2 3 0.00236713 0.00000481 0.00000000 0.00000497 0.00000335 0.00000335 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 R42 R43 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 A71 A72 A73 A74 A75 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 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 2.40677 2.79060 2.80893 2.77265 2.83398 2.73966 2.66522 2.94917 2.93235 2.08079 2.94383 2.08034 2.08385 2.12077 2.08379 2.08817 2.11699 2.08861 2.08723 2.11828 2.67897 2.67854 2.84913 2.68072 2.68229 2.66872 2.07030 2.66832 2.07027 2.67229 2.07034 2.67339 2.07046 2.66825 2.06602 2.66508 2.06899 2.07010 2.67213 2.07044 2.67422 2.07036 2.07092 1.84790 2.02175 2.00827 2.08732 2.01238 2.12900 2.03524 1.98377 1.83749 1.81245 1.91908 1.87120 1.82613 1.95313 1.92670 1.91583 1.95853 1.88436 1.77433 1.96589 1.94580 1.92218 1.95343 1.90057 1.83023 1.92537 1.94400 1.97145 1.91583 1.87801 1.91607 1.91754 1.97597 1.88183 1.88287 1.88687 2.09163 2.10681 2.08469 2.10839 2.09107 2.08346 2.15814 2.04191 2.07955 2.09821 2.08182 2.10306 2.09821 2.08204 2.10251 2.09841 2.08862 2.09615 2.09847 2.08834 2.09631 2.09893 2.09721 2.08685 2.10379 2.06837 2.11086 2.08827 2.09748 2.09742 2.09948 2.08851 2.09520 2.09511 2.09210 2.09593 2.08904 2.09665 2.09744 0.77973 -1.27681 2.86371 3.02835 0.97181 -1.17086 -0.60158 -2.72928 1.46957 -2.85811 1.29738 -0.78696 3.07888 1.01223 -1.09912 -1.03667 -3.10332 1.06851 -0.79560 1.31241 -2.92804 2.68754 -1.48764 0.55509 -1.71434 1.41577 1.06219 -2.09088 0.03824 -3.07856 -2.75285 0.41354 2.48192 0.40850 -1.69071 0.28527 -1.78816 2.39582 -1.71206 2.49770 0.39849 -2.87172 -0.78396 1.33291 -0.64277 1.44500 -2.72132 1.38845 -2.80697 -0.69010 0.17374 2.27106 -1.91633 2.27223 -1.91363 0.18217 -1.91559 0.18173 2.27753 3.13622 -0.01969 0.00596 3.13325 -3.12416 0.04849 0.00600 -3.10455 -2.44538 0.60422 0.67166 -2.56192 3.06380 -0.05672 0.01607 -3.10446 -3.08572 0.03659 -0.03179 3.09052 -0.01480 3.13003 3.14127 0.00292 -0.00918 -3.13891 3.10099 -0.02873 0.01160 -3.13629 -3.13325 0.00205 0.00038 -3.13492 3.13005 -0.00525 0.00969 -3.12936 3.13034 -0.00871 0.02171 -3.13030 -3.10013 0.03105 -0.01999 3.13334 3.11905 -0.01081 0.00433 3.13419 -3.12682 0.00303 0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 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 -0.00001 0.00001 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 -0.00001 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 -0.00001 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 0.00001 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00002 -0.00012 -0.00005 -0.00006 -0.00019 -0.00012 -0.00013 -0.00002 0.00001 0.00006 0.00009 0.00001 0.00003 -0.00007 -0.00005 -0.00073 -0.00082 -0.00083 -0.00075 -0.00084 -0.00084 -0.00077 -0.00086 -0.00087 0.00038 0.00037 0.00039 0.00043 0.00042 0.00044 0.00040 0.00040 0.00042 0.00079 0.00071 0.00075 0.00091 0.00082 0.00086 0.00089 0.00081 0.00084 -0.00001 0.00000 -0.00004 -0.00003 0.00004 0.00009 0.00008 0.00013 -0.00011 -0.00012 -0.00013 -0.00013 0.00002 0.00000 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00003 0.00000 -0.00004 -0.00001 -0.00004 -0.00002 -0.00009 -0.00007 0.00007 0.00002 0.00004 -0.00002 -0.00003 0.00002 -0.00005 0.00000 -0.00003 -0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00003 0.00006 -0.00013 0.00008 0.00016 -0.00001 -0.00005 0.00020 0.00014 -0.00002 -0.00016 -0.00005 -0.00001 0.00002 -0.00002 -0.00004 0.00006 -0.00002 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00053 -0.00033 -0.00008 0.00003 -0.00004 0.00004 -0.00001 -0.00020 -0.00016 0.00027 -0.00001 0.00012 0.00007 0.00041 -0.00032 0.00014 -0.00028 -0.00002 0.00027 -0.00026 0.00006 -0.00004 0.00002 -0.00004 -0.00029 0.00010 -0.00003 0.00006 0.00002 0.00013 -0.00004 -0.00002 -0.00003 0.00003 0.00004 0.00001 -0.00001 0.00003 -0.00002 0.00000 -0.00003 0.00003 0.00004 -0.00003 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00003 0.00001 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00056 0.00056 0.00076 -0.00025 -0.00024 -0.00004 -0.00317 -0.00312 -0.00333 -0.00223 -0.00218 -0.00239 0.00108 0.00107 0.00109 -0.00004 -0.00005 -0.00003 0.00046 0.00065 0.00059 0.00036 0.00055 0.00049 0.00047 0.00047 0.00056 0.00056 -0.00001 -0.00005 -0.00011 -0.00015 -0.00418 -0.00461 -0.00464 -0.00413 -0.00455 -0.00458 -0.00440 -0.00483 -0.00486 0.00220 0.00204 0.00197 0.00226 0.00209 0.00203 0.00243 0.00227 0.00220 0.00449 0.00446 0.00468 0.00509 0.00506 0.00528 0.00498 0.00495 0.00517 -0.00007 -0.00012 -0.00008 -0.00013 0.00010 0.00018 0.00010 0.00018 0.00001 -0.00001 0.00005 0.00003 -0.00001 0.00002 0.00001 0.00004 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00004 0.00005 -0.00004 -0.00001 -0.00012 -0.00009 0.00008 0.00002 0.00006 0.00001 -0.00005 0.00001 -0.00008 -0.00002 -0.00001 0.00000 -0.00003 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 2.40680 2.79066 2.80880 2.77273 2.83415 2.73964 2.66517 2.94937 2.93249 2.08077 2.94366 2.08029 2.08383 2.12079 2.08377 2.08813 2.11705 2.08860 2.08723 2.11827 2.67899 2.67855 2.84914 2.68070 2.68232 2.66871 2.07030 2.66832 2.07027 2.67229 2.07034 2.67339 2.07046 2.66826 2.06601 2.66507 2.06899 2.07010 2.67212 2.07044 2.67423 2.07036 2.07092 1.84737 2.02143 2.00819 2.08735 2.01233 2.12904 2.03523 1.98356 1.83733 1.81272 1.91908 1.87132 1.82620 1.95354 1.92638 1.91597 1.95826 1.88434 1.77461 1.96563 1.94586 1.92214 1.95345 1.90053 1.82994 1.92548 1.94397 1.97151 1.91585 1.87814 1.91603 1.91752 1.97595 1.88187 1.88291 1.88688 2.09162 2.10684 2.08467 2.10839 2.09104 2.08349 2.15818 2.04188 2.07954 2.09823 2.08182 2.10305 2.09823 2.08205 2.10249 2.09841 2.08863 2.09614 2.09847 2.08834 2.09631 2.09894 2.09723 2.08682 2.10379 2.06835 2.11088 2.08826 2.09748 2.09742 2.09948 2.08850 2.09520 2.09511 2.09210 2.09592 2.08904 2.09665 2.09744 0.78028 -1.27624 2.86446 3.02810 0.97157 -1.17091 -0.60475 -2.73240 1.46624 -2.86034 1.29520 -0.78935 3.07997 1.01330 -1.09803 -1.03670 -3.10337 1.06848 -0.79514 1.31306 -2.92745 2.68790 -1.48709 0.55558 -1.71387 1.41624 1.06275 -2.09033 0.03823 -3.07860 -2.75296 0.41339 2.47774 0.40389 -1.69535 0.28114 -1.79270 2.39124 -1.71646 2.49288 0.39363 -2.86952 -0.78192 1.33488 -0.64051 1.44709 -2.71929 1.39089 -2.80470 -0.68790 0.17823 2.27552 -1.91165 2.27732 -1.90857 0.18745 -1.91061 0.18668 2.28270 3.13614 -0.01981 0.00589 3.13312 -3.12405 0.04867 0.00610 -3.10436 -2.44538 0.60422 0.67171 -2.56188 3.06380 -0.05670 0.01608 -3.10442 -3.08573 0.03659 -0.03181 3.09051 -0.01482 3.13003 3.14131 0.00297 -0.00922 -3.13892 3.10087 -0.02883 0.01167 -3.13627 -3.13319 0.00206 0.00033 -3.13491 3.12997 -0.00527 0.00968 -3.12935 3.13031 -0.00873 0.02173 -3.13029 -3.10012 0.03105 -0.01998 3.13334 3.11905 -0.01082 0.00432 3.13418 -3.12682 0.00304 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000003 0.016375 0.002367 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -2.922822e-08 Optimization completed on the basis of negligible forces. -- 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 R42 R43 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 19 20 20 21 10 6 7 8 4 9 10 5 6 22 7 23 24 25 26 27 28 29 30 31 12 13 11 16 17 14 32 15 33 18 34 18 35 19 36 20 37 38 21 39 21 40 41 1.2736 1.4767 1.4864 1.4672 1.4997 1.4498 1.4104 1.5606 1.5517 1.1011 1.5578 1.1009 1.1027 1.1223 1.1027 1.105 1.1203 1.1052 1.1045 1.1209 1.4177 1.4174 1.5077 1.4186 1.4194 1.4122 1.0956 1.412 1.0955 1.4141 1.0956 1.4147 1.0956 1.412 1.0933 1.4103 1.0949 1.0955 1.414 1.0956 1.4151 1.0956 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A71 A72 A73 A74 A75 6 6 7 4 4 9 3 3 3 5 5 6 4 4 4 7 7 23 2 2 2 4 4 25 2 2 2 5 5 27 2 2 2 29 29 30 3 3 12 1 1 3 10 10 16 9 9 14 9 9 15 12 12 18 13 13 18 11 11 19 11 11 20 14 14 15 16 16 21 17 17 21 19 19 20 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 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 20 20 20 21 21 21 7 8 8 9 10 10 5 6 22 6 22 22 7 23 24 23 24 24 4 25 26 25 26 26 5 27 28 27 28 28 29 30 31 30 31 31 12 13 13 3 11 11 16 17 17 14 32 32 15 33 33 18 34 34 18 35 35 19 36 36 20 37 37 15 38 38 21 39 39 21 40 40 20 41 41 105.8768 115.8378 115.0652 119.5946 115.3007 121.9827 116.6105 113.6616 105.2803 103.8456 109.9553 107.2116 104.6295 111.9059 110.392 109.769 112.2158 107.9659 101.6619 112.637 111.486 110.133 111.9233 108.8947 104.8647 110.3158 111.3831 112.9556 109.769 107.6023 109.7829 109.8668 113.215 107.821 107.8806 108.1098 119.8414 120.7114 119.4439 120.8021 119.8093 119.3734 123.6522 116.9926 119.1494 120.2187 119.2797 120.4964 120.2188 119.2922 120.4649 120.2302 119.6692 120.1004 120.2335 119.6533 120.1098 120.26 120.1615 119.5677 120.5382 118.5089 120.9434 119.6488 120.1768 120.1734 120.2912 119.6628 120.0458 120.041 119.8684 120.088 119.6932 120.1291 120.1743 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 7 7 7 8 8 8 6 6 6 8 8 8 6 6 6 7 7 7 9 9 9 10 10 10 4 4 10 10 4 4 9 9 3 3 3 6 6 6 22 22 22 3 3 3 5 5 5 22 22 22 4 4 4 23 23 23 24 24 24 3 3 13 13 3 3 12 12 1 1 3 3 10 10 17 17 10 10 16 16 9 9 32 32 9 9 33 33 12 12 34 34 13 13 35 35 11 11 36 36 11 11 37 37 16 16 39 39 17 17 40 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 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 19 19 19 19 20 20 20 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 4 4 4 4 4 4 9 9 9 9 10 10 10 10 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 12 12 12 12 13 13 13 13 11 11 11 11 16 16 16 16 17 17 17 17 14 14 14 14 15 15 15 15 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 4 25 26 4 25 26 5 27 28 5 27 28 29 30 31 29 30 31 5 6 22 5 6 22 12 13 12 13 1 11 1 11 7 23 24 7 23 24 7 23 24 2 25 26 2 25 26 2 25 26 2 27 28 2 27 28 2 27 28 14 32 14 32 15 33 15 33 16 17 16 17 19 36 19 36 20 37 20 37 18 34 18 34 18 35 18 35 15 38 15 38 14 38 14 38 21 39 21 39 21 40 21 40 20 41 20 41 19 41 19 44.6752 -73.1556 164.0782 173.5115 55.6808 -67.0854 -34.4683 -156.3761 84.1999 -163.7577 74.3345 -45.0896 176.4071 57.9964 -62.975 -59.3967 -177.8074 61.2212 -45.5845 75.1956 -167.7646 153.9846 -85.2352 31.8046 -98.2243 81.1176 60.8592 -119.7989 2.1909 -176.3882 -157.7268 23.694 142.2037 23.4053 -96.8707 16.3446 -102.4538 137.2702 -98.0938 143.1079 22.8319 -164.5377 -44.9177 76.3701 -36.8278 82.7922 -155.92 79.5526 -160.8274 -39.5396 9.9544 130.122 -109.7976 130.1894 -109.643 10.4375 -109.755 10.4125 130.493 179.6919 -1.1279 0.3416 179.5218 -179.001 2.7782 0.3435 -177.8773 -140.1102 34.6195 38.4833 -146.787 175.5431 -3.2498 0.9206 -177.8723 -176.7989 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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 0 0 0 260.2053999999998 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5.032530 3.791972 5.984385 4.981505 5.676954 6.674668 5.965229 7.055862 7.881359 8.049886 2.356505 1.782358 0.000000 3.871004 2.171620 2.719977 2.205939 2.889407 1.122266 2.760328 2.786991 2.938142 3.572166 4.730981 2.924253 3.990705 3.969014 4.801156 5.533141 5.483245 4.796708 6.798367 6.750914 7.328417 3.071657 3.142570 3.923455 0.000000 2.890574 2.142313 2.975198 2.213938 3.410868 1.102693 3.339136 2.844687 3.887891 3.225625 4.584899 4.082575 5.073259 5.363525 6.145715 5.692109 5.099593 6.272600 6.963159 6.484671 7.304758 2.394560 4.102756 4.132467 1.810221 0.000000 5.825982 2.138003 4.674670 3.312735 2.233957 3.310568 1.105014 2.881816 5.158263 5.765986 7.145218 5.957549 5.330314 6.793444 6.240949 7.624055 8.228014 6.918999 9.026237 9.539625 9.898316 3.623807 2.896929 2.412818 3.824327 4.162075 0.000000 5.788129 2.163030 4.185642 3.146900 2.205053 2.844459 1.120261 2.688776 4.219714 5.445963 6.676083 4.726024 4.421253 5.350484 5.071662 7.101146 7.747031 5.504639 8.446176 8.990479 9.303622 3.932981 2.316939 3.015119 2.795942 3.882577 1.795757 0.000000 6.410699 2.114718 5.815607 4.457203 4.201704 3.432489 2.752221 1.105247 6.350437 6.636677 8.069255 6.653626 6.979680 7.521704 7.800697 8.897641 8.818491 8.052519 10.266162 10.193494 10.854525 4.724653 4.896765 4.733816 3.810747 3.808903 2.705844 2.970684 0.000000 5.468315 2.115220 5.297710 4.138323 4.514126 2.750129 3.435040 1.104515 5.936906 5.833208 7.208288 6.008961 6.883421 7.004170 7.757936 8.234634 7.720827 7.815966 9.532621 9.087919 9.915237 4.355599 5.241369 5.201383 3.107109 2.653034 3.835919 3.731297 1.785703 0.000000 6.089494 2.169302 5.194965 4.145044 4.090590 2.845987 2.825623 1.120944 5.416247 6.080312 7.360145 5.397112 6.145923 6.113573 6.772305 8.165379 8.060385 6.761234 9.460332 9.362869 10.000330 4.751435 4.496529 4.959282 2.678506 3.322488 3.367214 2.560538 1.799685 1.801712 0.000000 3.840071 4.765603 2.691938 3.565590 4.542339 3.397477 5.103004 5.442248 2.174662 3.008064 3.268327 1.095557 3.437939 2.182877 3.920539 3.915504 3.797474 3.445878 4.849035 4.743184 5.202678 4.350071 4.347317 5.455781 2.687288 3.570744 6.198582 5.031999 6.491230 5.573402 5.191940 0.000000 4.820546 5.222974 2.710031 3.354091 3.038291 4.581013 4.433475 6.491942 2.174579 3.774170 4.143593 3.437821 1.095539 3.920272 2.182335 3.655232 5.545569 3.445780 4.797303 6.354095 6.044162 3.989907 2.286293 3.239116 4.517941 5.378397 5.111198 4.539792 7.093782 7.161414 6.522277 4.337231 0.000000 6.239152 6.544060 4.653339 5.550782 6.019130 5.432455 6.505406 7.031427 3.443451 5.216070 5.071024 2.174020 3.920782 1.095577 3.440099 5.111756 5.600187 2.180365 5.652943 6.083352 6.107639 6.503048 5.405772 6.959320 4.470827 5.849874 7.574291 6.041045 7.997940 7.350166 6.446907 2.510516 5.015704 0.000000 6.892965 6.858691 4.663093 5.404110 4.956533 6.224708 5.961661 7.843567 3.443046 5.701944 5.696846 3.920639 2.173712 3.440120 1.095642 4.944830 6.931559 2.181043 5.646820 7.441321 6.877211 6.258157 3.912325 5.374993 5.742802 7.088103 6.677730 5.599342 8.461871 8.592968 7.529061 5.016143 2.509690 4.348429 0.000000 3.951807 6.521570 2.866254 4.222212 4.828167 5.416873 6.268240 7.813748 2.713810 2.821115 2.183145 3.571306 2.705692 4.246818 3.560622 1.093290 3.441502 4.250673 2.170816 3.920467 3.437667 4.495851 4.493681 5.002151 5.413781 5.753721 7.060489 6.569387 8.609464 8.161676 7.944306 4.125006 2.694191 5.141517 4.110316 0.000000 2.590387 6.559850 3.944954 4.901775 6.386229 5.175460 7.257260 7.457208 4.599670 2.654157 2.167243 4.533615 5.778015 5.661054 6.703739 3.431303 1.094865 6.658010 3.915795 2.185311 3.445699 4.792692 6.642256 6.819350 5.300514 4.635568 8.147178 7.733235 8.436333 7.189262 7.728569 3.914793 6.157494 5.977562 7.657743 4.336508 0.000000 7.446059 7.414850 5.382887 6.253177 6.180768 6.567930 6.858406 8.084067 3.933215 6.249603 6.062240 3.443317 3.443573 2.181081 2.181568 5.553294 6.954001 1.095452 6.026921 7.325298 6.901559 7.244317 5.236283 6.928870 5.733757 7.281185 7.772175 6.280854 8.867780 8.682882 7.507698 4.352198 4.351905 2.514219 2.514936 5.147683 7.587700 0.000000 5.734536 8.887264 5.173161 6.613943 7.310189 7.661393 8.718257 10.108789 4.843243 4.748560 3.444488 5.185440 4.796822 5.459344 5.105655 2.173774 3.917125 5.430396 1.095631 3.440443 2.179746 6.831375 6.913913 7.486174 7.539066 7.843015 9.543534 8.947554 10.973798 10.359895 10.167789 5.606280 4.929229 6.054093 5.475320 2.493697 5.011054 6.008934 0.000000 4.922894 8.929905 5.854085 7.085239 8.439274 7.503490 9.469696 9.845539 6.105524 4.669982 3.447753 5.878175 7.009550 6.599298 7.632749 3.922919 2.174443 7.450908 3.440558 1.095585 2.181157 7.056158 8.482930 8.829594 7.460346 7.075181 10.392544 9.843255 10.851270 9.621706 10.003630 5.438849 7.425565 6.749541 8.466406 5.016015 2.519075 8.175974 4.348016 0.000000 6.113052 9.888416 6.315995 7.751821 8.806918 8.504074 10.068730 10.968568 6.200000 5.439849 3.935971 6.144230 6.628034 6.515461 6.985615 3.443625 3.441037 6.934746 2.180850 2.182332 1.095886 7.853115 8.590781 9.095613 8.372020 8.375457 10.972025 10.346575 11.935714 10.977414 11.044762 6.138870 6.949880 6.786245 7.569934 4.341142 4.354529 7.490080 2.512705 2.515216 0.000000 0.4776946 0.2169062 0.1725380 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= 245 245 245 245 245 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 13861 NPrTT= 70626 LenC2= 12418 LenP2D= 39788. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 8.66D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 243 243 243 243 244 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -881.064062819892 -881.177220203871 -0.113157383979 -881.237362147342 -0.060141943471 -880.677184074250 0.560178073092 -881.377473429736 -0.700289355486 -881.419679562983 -0.042206133247 -881.424933585647 -0.005254022664 -881.425083220495 -0.000149634848 -881.425144051300 -0.000060830805 -881.425188175111 -0.000044123811 -881.425188413627 -0.000000238516 -881.425188825845 -0.000000412218 -881.425189227441 -0.000000401596 -881.425189333232 -0.000000105791 -881.425189337180 -0.000000003948 -881.425189337450 -0.000000000270 -881.425189337488 -0.000000000038 -881.425189337509 -0.000000000020 -881.425189338 18 8.776693050118e+02 -5.400921889097e+03 1.966526732923e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=500326632. IVT= 209132 IEndB= 209132 NGot= 939524096 MDV= 447103965 LenX= 447103965 LenY= 447041024 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= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.94673869e-01 -1.64727809e+00 5.12132340e-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 40 41 8 7 7 6 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 1 1 1 1 -0.000975638 0.071691505 -0.015970966 -0.010351403 -0.015831637 0.009156231 -0.003587926 -0.004433889 0.001902291 -0.009431197 0.009731149 -0.005841227 -0.000458133 0.003767117 0.010434866 0.013831413 0.009129650 -0.011149647 0.015090188 0.009607101 -0.005865133 0.009781414 0.001776759 -0.005421445 0.000243655 0.016212515 -0.003001622 0.010041419 -0.055950036 0.010890525 0.010250025 0.002802305 -0.001025202 0.000709476 0.003059910 -0.002561678 0.001581216 0.002957877 0.004173533 -0.003920070 -0.007299989 -0.008418731 0.002673431 -0.004280567 0.010248289 0.002566195 -0.001671740 0.006594296 0.000325255 0.004605528 -0.006380939 -0.001089603 -0.010552459 0.001039678 -0.002490784 -0.003208596 0.009079707 -0.005219838 0.000552485 -0.008605038 -0.010312201 -0.004969445 0.000500815 -0.003415743 -0.014671405 0.005039339 0.002836306 0.003430499 -0.004487997 0.000393276 0.001323038 0.000208112 0.001807348 -0.001279813 0.003386900 -0.004948438 0.000226175 0.001279126 -0.002902746 0.000350253 0.003228080 0.001184563 -0.002568167 -0.002567486 0.001840942 -0.000563157 0.001348066 -0.000257650 -0.001053109 -0.001423577 -0.005971541 -0.002138591 0.003813983 -0.000249119 0.002924314 -0.003050447 -0.003794307 -0.002808932 0.001014159 -0.001243841 -0.002390326 -0.002936932 0.000837740 -0.001780965 0.003782756 0.001894076 0.000056662 0.002657451 0.001570452 0.001824125 -0.002149737 -0.000393971 -0.004855788 0.000702311 -0.001625359 -0.001771810 0.003926633 -0.002737526 -0.000093764 -0.003709800 -0.004081357 -0.001854783 0.000160457 0.071691505 0.010009892 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -881.446434980543 -881.446512211786 -0.000077231243 -881.446511613475 0.000000598311 -881.446516272823 -0.000004659348 -881.446516556801 -0.000000283978 -881.446516485346 0.000000071454 -881.446516678752 -0.000000193406 -881.446516710905 -0.000000032153 -881.446516711543 -0.000000000638 -881.446516711639 -0.000000000095 -881.446516711662 -0.000000000024 -881.446516712 11 8.769084106597e+02 -5.307319956506e+03 1.920256899020e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=500326632. IVT= 209132 IEndB= 209132 NGot= 939524096 MDV= 447103965 LenX= 447103965 LenY= 447041024 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= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 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 -18.729875 -14.034593 -13.982764 -9.996639 -9.956464 -9.933700 -9.920545 -9.919528 -9.919452 -9.919359 -9.919181 -9.918635 -9.915387 -9.911245 -9.910772 -9.910042 -9.909496 -9.908560 -9.907008 -9.906316 -9.895034 -0.943890 -0.862415 -0.839781 -0.781165 -0.779031 -0.709958 -0.689940 -0.688376 -0.680311 -0.677121 -0.649208 -0.610322 -0.578835 -0.564489 -0.561392 -0.548195 -0.526417 -0.512345 -0.507990 -0.480925 -0.459764 -0.447805 -0.437016 -0.427045 -0.423156 -0.405749 -0.403156 -0.394785 -0.389842 -0.386745 -0.381739 -0.376398 -0.375264 -0.353359 -0.351900 -0.347751 -0.336682 -0.331145 -0.327230 -0.317383 -0.316918 -0.313014 -0.309201 -0.306948 -0.301914 -0.299873 -0.280229 -0.246723 -0.239745 -0.229687 -0.227728 -0.205924 -0.195930 -0.156488 -0.069882 -0.053734 -0.049652 -0.037671 0.002051 0.067526 0.074473 0.075608 0.094635 0.097300 0.099960 0.101949 0.107616 0.112332 0.119204 0.127353 0.128708 0.131551 0.134630 0.138811 0.146333 0.152590 0.154787 0.157945 0.160430 0.168103 0.170581 0.173019 0.184742 0.189788 0.197259 0.200871 0.206331 0.215434 0.218433 0.222137 0.234524 0.236705 0.239528 0.245733 0.252442 0.256987 0.263805 0.268702 0.273058 0.279826 0.284510 0.287512 0.294189 0.298706 0.310077 0.317121 0.322172 0.331131 0.334655 0.337722 0.339271 0.345905 0.350229 0.353795 0.357593 0.361103 0.366335 0.372979 0.380504 0.385254 0.387997 0.394842 0.396980 0.404956 0.413023 0.416658 0.419695 0.426564 0.434359 0.437628 0.440198 0.450642 0.459667 0.465101 0.468911 0.473593 0.482410 0.486646 0.504891 0.516023 0.520808 0.534734 0.555833 0.559530 0.571294 0.579199 0.602006 0.609185 0.610559 0.623221 0.631515 0.637068 0.648910 0.670585 0.684513 0.694281 0.698143 0.706188 0.715039 0.730101 0.745457 0.792388 0.812490 0.834477 0.852834 0.862775 0.882223 0.901259 0.908701 0.916692 0.918348 0.933225 0.939265 0.954247 0.966416 0.974642 0.982940 0.995160 1.011128 1.018501 1.029943 1.050857 1.062840 1.077494 1.083922 1.086647 1.114776 1.115947 1.129560 1.136159 1.160646 1.169826 1.192965 1.206995 1.228235 1.242256 1.263377 1.272594 1.285201 1.321592 1.366546 1.395084 1.479904 1.497204 1.514843 1.551013 1.608326 1.736860 22.294057 22.339773 22.500218 22.510543 22.530678 22.550447 22.555871 22.580257 22.597886 22.606369 22.628422 22.648712 22.662811 22.671816 22.686134 22.694599 22.764626 22.779546 31.538740 31.572244 41.577545 29.117278 22.045627 22.049055 15.956298 15.956196 15.958401 15.955762 15.955280 15.953684 15.954611 15.956053 15.954533 15.958608 15.956118 15.954118 15.957104 15.955817 15.955762 15.954549 15.957812 15.956519 2.402161 1.967334 1.768846 1.569245 1.504586 1.526405 1.634419 1.660403 1.623065 1.616958 1.516879 1.520986 1.676147 1.511306 1.457181 1.470586 1.525292 1.423247 1.315600 1.151267 1.145872 1.265592 1.202469 1.320396 1.338816 1.349839 1.320878 1.252211 1.242634 1.212208 1.246203 1.204437 1.167375 1.258198 1.709051 1.511691 1.152788 1.405934 1.145739 1.238934 1.351021 1.335914 1.426698 1.440937 1.388456 1.426419 1.275301 1.274547 1.176308 1.355505 1.250668 1.844951 2.303505 1.651613 1.641907 1.446104 1.458737 1.407984 1.925889 1.326332 1.541014 1.310721 1.220145 1.552369 1.249354 1.295757 1.394354 1.315218 1.180897 1.154539 1.172304 1.156235 1.179365 1.195645 1.480010 1.283850 1.518429 1.380406 1.391446 1.305744 1.663394 1.531990 1.602109 1.172144 1.300227 1.795287 1.199926 1.214192 1.425005 1.167173 1.440266 1.288173 1.339863 1.260866 1.298248 1.268535 1.481118 1.400389 1.559709 1.454257 1.455120 1.462995 1.610062 1.336727 1.412858 1.557503 1.368789 1.807950 1.913751 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57.393154 57.391182 57.397061 57.397604 57.377454 57.382592 57.381860 80.072683 80.071039 105.843566 8.769084106597D+02 PT24987.900S 2017-11-20T14:26:28.000+01:00 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 41 O N N C 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 H H H H -0.226816 -0.059895 -0.308866 -0.067796 -0.494835 -0.482780 -0.409056 -0.653053 0.461570 0.055311 0.309457 -0.373560 -0.350542 -0.209639 -0.244449 -0.346291 -0.404704 -0.242135 -0.233892 -0.227539 -0.235428 0.283332 0.208689 0.256359 0.239133 0.240518 0.226992 0.212920 0.223325 0.228055 0.231667 0.261104 0.233066 0.232233 0.233822 0.244089 0.256911 0.235059 0.232249 0.233242 0.232175 0.00000 -9.93370 -9.92054 -9.91953 -9.91945 -9.91936 -9.91918 -9.91864 -9.91539 -9.91124 -9.91077 -9.91004 -9.90950 -9.90856 -9.90701 -9.90632 -9.89503 -0.94389 -0.86242 -0.83978 -0.78116 -0.77903 -0.70996 -0.68994 -0.68838 -0.68031 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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 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40 H 1S 2S 41 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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0.85918 0.97097 0.87247 1.29430 1.04497 1.03600 0.42157 0.28007 0.35249 1.15940 0.83090 0.83423 0.72773 0.89643 1.22483 0.89283 0.05444 0.39609 0.04785 1.15921 0.83096 0.81212 0.78228 0.96149 0.96814 1.14178 0.15790 0.09318 0.36912 1.17439 0.81399 0.73459 0.57504 0.76495 0.94442 0.86965 0.01623 0.17818 0.03914 1.17427 0.81415 0.72260 0.64209 0.84735 0.93269 0.88967 0.08255 0.21262 0.17503 1.17435 0.81413 0.73172 0.64037 0.78946 0.92538 0.91400 0.03719 0.21257 0.16983 1.17437 0.81421 0.73280 0.62073 0.90109 0.91836 0.79961 0.13530 0.22053 0.06257 1.17428 0.81437 0.73446 0.68534 0.86603 0.91900 0.89586 0.15032 0.21151 0.17962 1.17438 0.81400 0.75917 0.37870 0.81407 0.81644 0.93577 0.20516 -0.09807 -0.16966 1.17453 0.81393 0.78760 0.28015 0.89966 0.81888 0.76923 0.11422 0.09465 0.15922 1.17436 0.81387 0.75386 0.45306 0.88532 0.80530 0.91259 -0.04404 0.16655 -0.18583 1.17441 0.81399 0.75656 0.53395 0.76176 0.91202 0.93501 0.22841 0.02694 0.18409 1.17439 0.81400 0.75335 0.54230 0.76560 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0.25500 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 41 O N N C 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 H H H H -0.264535 -0.064726 -0.276173 -0.110580 -0.493033 -0.408992 -0.379564 -0.630788 0.370039 0.087929 0.264962 -0.327139 -0.386845 -0.219131 -0.224341 -0.321525 -0.373364 -0.239312 -0.239819 -0.228800 -0.231798 0.296431 0.245087 0.237305 0.187950 0.267506 0.227317 0.183947 0.223325 0.230709 0.184836 0.251339 0.268344 0.230356 0.231550 0.247232 0.266104 0.232189 0.227567 0.229244 0.229196 0.00000 -1.07384625e-01 -1.74929969e+00 6.57906871e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2729 -4.4463 1.6722 4.7582 -113.7532 -130.4245 -113.1579 0.1700 1.4423 2.0747 5.3587 -11.3126 5.9540 0.1700 1.4423 2.0747 -64.1035 -39.6324 -5.1311 -14.7163 5.3982 -16.9529 -19.0221 1.7629 15.0744 11.6301 -5313.0294 -1826.9221 -1113.9362 -69.5263 -88.0328 -44.3037 346.5716 -119.1313 284.6131 -1413.6604 -1090.9719 -488.3158 93.8545 -41.2004 -23.1543 0 -881.4465167 7.354E-9 5.169E-6 3.9840304,-8.4106552,4.4266248,0.1264046,1.0723088,1.5425148 C01 [X(C18H20N2O1)] -0.1073846 -1.7492997 0.6579069 @ -0.000003094 0.000006276 -0.000010274 -0.000009085 0.000007299 -0.000005306 0.000007114 -0.000014780 -0.000003980 -0.000009550 0.000005862 0.000008134 -0.000011517 0.000010733 -0.000004361 0.000020882 -0.000003600 0.000001435 0.000006370 -0.000007536 -0.000003956 -0.000010869 -0.000006157 0.000001528 -0.000002185 0.000009839 0.000010485 -0.000002868 -0.000006884 0.000002752 0.000004134 -0.000002379 0.000008611 -0.000003747 0.000001213 0.000000613 0.000002790 0.000000147 -0.000000022 -0.000001371 0.000001028 0.000001451 0.000000355 0.000003216 0.000000778 0.000008871 0.000003395 -0.000007176 -0.000009796 0.000001030 -0.000007844 -0.000000347 0.000000686 0.000005648 -0.000006369 0.000001465 -0.000005523 0.000008415 0.000000995 -0.000006471 -0.000000700 -0.000001560 0.000005914 -0.000000942 -0.000001647 -0.000002936 0.000001896 0.000001805 0.000003749 0.000003749 -0.000001205 -0.000000322 -0.000001120 -0.000006747 -0.000005732 0.000009918 -0.000000836 -0.000000359 -0.000002032 0.000003430 -0.000006763 0.000002580 -0.000003830 0.000005059 0.000002039 -0.000003995 0.000003010 0.000000988 -0.000001497 0.000000272 -0.000000194 -0.000000746 0.000002718 0.000000466 -0.000003066 0.000001639 -0.000002756 0.000004034 0.000001008 -0.000000822 -0.000001253 0.000004607 -0.000000934 0.000003976 0.000003053 -0.000002244 0.000001589 -0.000000382 0.000002830 -0.000002822 -0.000001112 -0.000001456 0.000001937 0.000004478 0.000000328 0.000002444 -0.000000579 -0.000000087 -0.000002284 -0.000001735 0.000000359 0.000000426 -0.000002109 260.2053999999998 AuxInfo=1/0/N:8,21,18,19,20,14,15,16,17,12,13,5,7,6,11,9,4,10,2,3,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.3,16.3,18.3,21.1/rA:41O1NNCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s2s4;s2s5;s2;s3;s1s3;s10;s9;s9;s12;s13;s11;s11;s14s15;s16;s17;s19s20;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000210876 EM64L-G09RevD.01 20-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C18H20N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 260.2053999999998 0 1 AuxInfo=1/0/N:8,21,18,19,20,14,15,16,17,12,13,5,7,6,11,9,4,10,2,3,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.3,16.3,18.3,21.1/rA:41O1NNCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s2s4;s2s5;s2;s3;s1s3;s10;s9;s9;s12;s13;s11;s11;s14s15;s16;s17;s19s20;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16815.inp" -scrdir="/scratch/" chk=000210876-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 000210876 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 16 14 14 12 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 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 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 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 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| 0.000203 0.000047 0.093485 0.027011 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.666444e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1628.7081283388 250 584 250 75 75 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 41 41 41 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 0 260.2053999999998 AuxInfo=1/0/N:8,21,18,19,20,14,15,16,17,12,13,5,7,6,11,9,4,10,2,3,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.3,16.3,18.3,21.1/rA:41O1NNCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s2s4;s2s5;s2;s3;s1s3;s10;s9;s9;s12;s13;s11;s11;s14s15;s16;s17;s19s20;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.446850 0.000000 2.334710 3.717597 0.000000 2.716524 2.348396 1.499680 0.000000 4.202584 2.413352 2.604093 1.560634 0.000000 3.294409 1.476724 2.554368 1.551732 2.450000 0.000000 5.081911 1.486424 3.762807 2.467874 1.557805 2.364563 0.000000 5.579871 1.467225 4.979962 3.734356 3.763537 2.494404 2.492006 0.000000 3.634561 4.392050 1.449763 2.549183 3.093465 3.278755 4.169085 5.490586 0.000000 1.273610 4.559732 1.410371 2.458871 3.823450 3.281992 4.910106 5.758219 2.501394 0.000000 2.409226 5.997772 2.519584 3.861196 5.074530 4.659760 6.258703 7.149733 2.965287 1.507697 0.000000 4.204073 4.872762 2.481319 3.472341 4.150524 3.634062 4.881861 5.681964 1.417650 3.151724 3.346929 0.000000 4.742300 5.119648 2.491959 3.344834 3.274042 4.297149 4.484661 6.261705 1.417423 3.591033 3.864716 2.448337 0.000000 5.593095 5.922270 3.776404 4.715907 5.098555 4.830160 5.744078 6.592589 2.453440 4.488917 4.433733 1.412223 2.825235 0.000000 6.009444 6.118187 3.783098 4.618567 4.407753 5.340051 5.400839 7.087990 2.453060 4.810054 4.843080 2.825015 1.412011 2.445481 0.000000 3.631124 6.798979 3.089746 4.530360 5.420993 5.550913 6.772307 8.025803 3.083602 2.579907 1.418576 3.618062 3.474091 4.376521 4.268451 0.000000 2.876980 6.835142 3.714578 4.917188 6.279118 5.434375 7.322875 7.846494 4.167021 2.496095 1.419409 4.187319 5.181534 5.202971 6.038552 2.447166 0.000000 6.369818 6.474649 4.287440 5.187417 5.206992 5.567952 5.971525 7.240482 2.837764 5.178442 5.085479 2.450517 2.450877 1.414118 1.414699 4.668854 6.051916 0.000000 4.790278 8.177420 4.477452 5.932665 6.815207 6.887569 8.164603 9.365631 4.316483 3.861251 2.454537 4.595131 4.578879 5.084384 5.081968 1.411977 2.821623 5.319780 0.000000 4.251410 8.204239 4.927304 6.231676 7.513884 6.790001 8.623383 9.207557 5.140366 3.806978 2.457221 5.045036 5.973261 5.798220 6.630446 2.827344 1.410299 6.555740 2.446335 0.000000 5.046047 8.801423 5.238754 6.663463 7.747947 7.424443 8.997530 9.896501 5.204280 4.344266 2.840090 5.221344 5.723626 5.745846 6.217018 2.450978 2.447406 6.230116 1.414031 1.415137 0.000000 2.288488 2.716874 2.081309 1.101105 2.195668 2.152085 3.034927 4.111500 3.407914 2.485288 3.952581 4.370893 4.168173 5.678793 5.521507 4.725560 4.905254 6.163349 6.107179 6.249019 6.762806 0.000000 4.739259 3.225086 2.704317 2.220233 1.100867 3.076542 2.190604 4.422163 2.654332 4.076751 5.097304 3.720079 2.461125 4.431455 3.435747 5.205665 6.383985 4.316304 6.537571 7.506229 7.575383 3.051952 0.000000 4.478912 3.106237 3.169290 2.202471 1.102725 3.315272 2.223008 4.478064 3.817985 4.211312 5.431495 5.032530 3.791972 5.984385 4.981505 5.676954 6.674669 5.965229 7.055862 7.881360 8.049887 2.356505 1.782357 0.000000 3.871004 2.171620 2.719977 2.205939 2.889406 1.122266 2.760328 2.786991 2.938142 3.572166 4.730981 2.924253 3.990704 3.969015 4.801156 5.533140 5.483246 4.796708 6.798367 6.750914 7.328417 3.071657 3.142570 3.923455 0.000000 2.890574 2.142313 2.975198 2.213938 3.410868 1.102692 3.339137 2.844687 3.887892 3.225625 4.584899 4.082575 5.073259 5.363525 6.145715 5.692109 5.099593 6.272601 6.963159 6.484671 7.304758 2.394559 4.102756 4.132467 1.810221 0.000000 5.825982 2.138003 4.674671 3.312735 2.233957 3.310568 1.105013 2.881816 5.158264 5.765986 7.145218 5.957549 5.330314 6.793444 6.240949 7.624055 8.228014 6.918999 9.026237 9.539625 9.898316 3.623807 2.896929 2.412818 3.824326 4.162075 0.000000 5.788130 2.163030 4.185642 3.146900 2.205053 2.844459 1.120261 2.688776 4.219714 5.445963 6.676084 4.726024 4.421253 5.350484 5.071662 7.101145 7.747031 5.504639 8.446175 8.990479 9.303622 3.932981 2.316939 3.015119 2.795942 3.882577 1.795757 0.000000 6.410700 2.114718 5.815607 4.457204 4.201704 3.432489 2.752222 1.105247 6.350437 6.636677 8.069255 6.653627 6.979681 7.521704 7.800697 8.897641 8.818492 8.052519 10.266162 10.193495 10.854525 4.724653 4.896766 4.733816 3.810747 3.808903 2.705844 2.970684 0.000000 5.468316 2.115220 5.297711 4.138323 4.514125 2.750129 3.435040 1.104515 5.936907 5.833208 7.208288 6.008961 6.883421 7.004170 7.757936 8.234634 7.720827 7.815967 9.532621 9.087920 9.915237 4.355599 5.241369 5.201383 3.107109 2.653035 3.835919 3.731297 1.785703 0.000000 6.089495 2.169302 5.194966 4.145044 4.090590 2.845987 2.825623 1.120943 5.416248 6.080313 7.360146 5.397113 6.145923 6.113573 6.772305 8.165379 8.060385 6.761234 9.460332 9.362870 10.000331 4.751435 4.496530 4.959282 2.678507 3.322489 3.367214 2.560539 1.799684 1.801712 0.000000 3.840071 4.765603 2.691937 3.565589 4.542339 3.397477 5.103005 5.442248 2.174662 3.008064 3.268327 1.095558 3.437938 2.182877 3.920539 3.915503 3.797474 3.445878 4.849035 4.743184 5.202678 4.350071 4.347317 5.455781 2.687288 3.570744 6.198582 5.031999 6.491230 5.573403 5.191940 0.000000 4.820546 5.222973 2.710031 3.354090 3.038292 4.581013 4.433475 6.491941 2.174578 3.774170 4.143594 3.437821 1.095539 3.920272 2.182334 3.655232 5.545569 3.445779 4.797303 6.354095 6.044162 3.989907 2.286293 3.239116 4.517941 5.378397 5.111198 4.539791 7.093782 7.161414 6.522278 4.337230 0.000000 6.239153 6.544061 4.653339 5.550782 6.019130 5.432456 6.505407 7.031427 3.443451 5.216071 5.071025 2.174021 3.920782 1.095578 3.440100 5.111756 5.600188 2.180365 5.652944 6.083352 6.107639 6.503048 5.405773 6.959321 4.470828 5.849874 7.574292 6.041045 7.997940 7.350167 6.446908 2.510517 5.015704 0.000000 6.892966 6.858691 4.663093 5.404110 4.956533 6.224708 5.961661 7.843567 3.443047 5.701944 5.696847 3.920638 2.173712 3.440121 1.095642 4.944830 6.931560 2.181043 5.646820 7.441321 6.877211 6.258158 3.912326 5.374993 5.742803 7.088103 6.677731 5.599342 8.461872 8.592969 7.529062 5.016143 2.509691 4.348429 0.000000 3.951807 6.521570 2.866253 4.222211 4.828167 5.416873 6.268239 7.813748 2.713809 2.821115 2.183145 3.571306 2.705692 4.246819 3.560622 1.093290 3.441502 4.250672 2.170816 3.920467 3.437667 4.495851 4.493681 5.002151 5.413780 5.753721 7.060489 6.569387 8.609464 8.161675 7.944306 4.125006 2.694191 5.141517 4.110316 0.000000 2.590387 6.559850 3.944954 4.901775 6.386229 5.175459 7.257260 7.457207 4.599670 2.654157 2.167242 4.533615 5.778014 5.661054 6.703739 3.431302 1.094864 6.658010 3.915795 2.185312 3.445699 4.792692 6.642256 6.819350 5.300514 4.635568 8.147178 7.733235 8.436333 7.189262 7.728569 3.914793 6.157493 5.977562 7.657743 4.336508 0.000000 7.446059 7.414850 5.382887 6.253176 6.180767 6.567930 6.858406 8.084067 3.933214 6.249602 6.062240 3.443316 3.443573 2.181080 2.181568 5.553294 6.954001 1.095452 6.026921 7.325297 6.901558 7.244317 5.236283 6.928870 5.733757 7.281185 7.772175 6.280854 8.867780 8.682882 7.507699 4.352198 4.351905 2.514219 2.514936 5.147682 7.587699 0.000000 5.734536 8.887264 5.173160 6.613943 7.310189 7.661393 8.718257 10.108789 4.843242 4.748560 3.444488 5.185440 4.796822 5.459344 5.105655 2.173774 3.917126 5.430396 1.095630 3.440442 2.179745 6.831375 6.913913 7.486174 7.539066 7.843015 9.543535 8.947554 10.973798 10.359896 10.167790 5.606280 4.929229 6.054093 5.475321 2.493698 5.011054 6.008934 0.000000 4.922893 8.929905 5.854085 7.085239 8.439274 7.503490 9.469696 9.845538 6.105524 4.669982 3.447752 5.878176 7.009550 6.599299 7.632749 3.922919 2.174442 7.450908 3.440559 1.095585 2.181157 7.056158 8.482930 8.829594 7.460346 7.075181 10.392544 9.843255 10.851269 9.621706 10.003630 5.438848 7.425565 6.749541 8.466407 5.016015 2.519075 8.175973 4.348016 0.000000 6.113052 9.888416 6.315995 7.751821 8.806918 8.504074 10.068730 10.968567 6.199999 5.439849 3.935971 6.144230 6.628033 6.515462 6.985615 3.443625 3.441038 6.934746 2.180850 2.182332 1.095886 7.853116 8.590780 9.095613 8.372020 8.375457 10.972025 10.346575 11.935714 10.977414 11.044762 6.138869 6.949881 6.786245 7.569934 4.341142 4.354529 7.490079 2.512705 2.515216 0.000000 C18H20N2O 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 0 260.2053999999998 AuxInfo=1/0/N:8,21,18,19,20,14,15,16,17,12,13,5,7,6,11,9,4,10,2,3,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.3,16.3,18.3,21.1/rA:41O1NNCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s2s4;s2s5;s2;s3;s1s3;s10;s9;s9;s12;s13;s11;s11;s14s15;s16;s17;s19s20;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4776946 0.2169062 0.1725380 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= 13861 NPrTT= 70626 LenC2= 12418 LenP2D= 39788. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 8.66D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 243 243 243 243 244 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -881.092757338503 -881.193367454519 -0.100610116016 -881.227574205064 -0.034206750544 -880.783939346288 0.443634858776 -881.416337634461 -0.632398288173 -881.439676613981 -0.023338979520 -881.446189861598 -0.006513247617 -881.446359403417 -0.000169541820 -881.446401728625 -0.000042325208 -881.446538784096 -0.000137055471 -881.446538714943 0.000000069153 -881.446539195750 -0.000000480807 -881.446539304331 -0.000000108581 -881.446539348294 -0.000000043962 -881.446539351568 -0.000000003274 -881.446539351817 -0.000000000249 -881.446539351823 -0.000000000006 -881.446539351831 -0.000000000007 -881.446539352 18 8.769082014253e+02 -5.307319486476e+03 1.920256617360e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=500327048. IVT= 209548 IEndB= 209548 NGot= 939524096 MDV= 447103549 LenX= 447103549 LenY= 447040608 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= 31375 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 939523432 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=500129569. 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= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.31D-14 1.00D-09 XBig12= 4.19D+02 8.20D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.31D-14 1.00D-09 XBig12= 1.17D+02 2.15D+00. 123 vectors produced by pass 2 Test12= 1.31D-14 1.00D-09 XBig12= 3.73D-01 7.02D-02. 123 vectors produced by pass 3 Test12= 1.31D-14 1.00D-09 XBig12= 1.82D-04 1.14D-03. 77 vectors produced by pass 4 Test12= 1.31D-14 1.00D-09 XBig12= 2.51D-08 1.47D-05. 5 vectors produced by pass 5 Test12= 1.31D-14 1.00D-09 XBig12= 2.85D-12 1.32D-07. 3 vectors produced by pass 6 Test12= 1.31D-14 1.00D-09 XBig12= 1.26D-15 3.00D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 577 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 203.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 235.565 -5.511 211.163 -11.638 -16.562 163.745 358.720 -27.865 429.331 -36.347 -53.791 330.188 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4277.800S 2017-11-20T14:44:30.000+01:00 -18.72988 -14.03459 -13.98277 -9.99664 -9.95647 -9.93370 -9.92054 -9.91952 -9.91946 -9.91936 -9.91918 -9.91864 -9.91539 -9.91125 -9.91079 -9.91005 -9.90951 -9.90857 -9.90702 -9.90632 -9.89503 -0.94389 -0.86242 -0.83979 -0.78116 -0.77904 -0.70996 -0.68994 -0.68838 -0.68031 -0.67713 -0.64921 -0.61032 -0.57884 -0.56449 -0.56139 -0.54820 -0.52642 -0.51234 -0.50799 -0.48093 -0.45976 -0.44780 -0.43702 -0.42705 -0.42315 -0.40575 -0.40316 -0.39479 -0.38984 -0.38675 -0.38174 -0.37640 -0.37527 -0.35336 -0.35190 -0.34775 -0.33669 -0.33115 -0.32724 -0.31738 -0.31692 -0.31301 -0.30920 -0.30695 -0.30192 -0.29987 -0.28023 -0.24672 -0.23974 -0.22969 -0.22774 -0.20592 -0.19593 -0.15649 -0.06989 -0.05373 -0.04965 -0.03768 0.00205 0.06752 0.07448 0.07561 0.09463 0.09730 0.09997 0.10194 0.10763 0.11234 0.11920 0.12736 0.12870 0.13154 0.13463 0.13880 0.14633 0.15257 0.15479 0.15794 0.16043 0.16810 0.17058 0.17302 0.18474 0.18978 0.19725 0.20087 0.20630 0.21541 0.21843 0.22210 0.23452 0.23670 0.23951 0.24570 0.25244 0.25697 0.26379 0.26869 0.27304 0.27982 0.28451 0.28750 0.29418 0.29872 0.31007 0.31710 0.32216 0.33113 0.33466 0.33771 0.33925 0.34592 0.35021 0.35380 0.35759 0.36110 0.36633 0.37299 0.38051 0.38527 0.38799 0.39484 0.39697 0.40494 0.41301 0.41669 0.41969 0.42657 0.43436 0.43762 0.44019 0.45063 0.45966 0.46511 0.46888 0.47358 0.48242 0.48664 0.50489 0.51602 0.52081 0.53474 0.55585 0.55954 0.57129 0.57921 0.60199 0.60920 0.61060 0.62322 0.63154 0.63696 0.64893 0.67053 0.68453 0.69428 0.69816 0.70615 0.71505 0.73010 0.74546 0.79239 0.81251 0.83446 0.85283 0.86276 0.88222 0.90126 0.90870 0.91668 0.91834 0.93322 0.93926 0.95425 0.96641 0.97463 0.98293 0.99515 1.01112 1.01850 1.02991 1.05085 1.06284 1.07749 1.08389 1.08664 1.11470 1.11594 1.12955 1.13616 1.16064 1.16983 1.19293 1.20696 1.22824 1.24223 1.26337 1.27258 1.28517 1.32158 1.36652 1.39509 1.47990 1.49725 1.51486 1.55100 1.60836 1.73688 22.29405 22.33977 22.50022 22.51054 22.53068 22.55045 22.55585 22.58026 22.59788 22.60637 22.62842 22.64871 22.66280 22.67181 22.68612 22.69460 22.76463 22.77953 31.53874 31.57225 41.57754 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 41 O N N C 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 H H H H -0.264547 -0.064707 -0.276326 -0.110241 -0.493068 -0.409179 -0.379641 -0.630865 0.370080 0.087981 0.264867 -0.327058 -0.386935 -0.219093 -0.224265 -0.321425 -0.373387 -0.239363 -0.239764 -0.228756 -0.231807 0.296393 0.245083 0.237275 0.187982 0.267515 0.227321 0.184002 0.223356 0.230716 0.184860 0.251326 0.268340 0.230349 0.231511 0.247196 0.266085 0.232202 0.227556 0.229231 0.229201 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 O N N C C C C C C C C C C C C C C C C C C -0.264547 -0.064707 -0.276326 0.186152 -0.010710 0.046317 0.031682 0.008067 0.370080 0.087981 0.264867 -0.075732 -0.118596 0.011256 0.007246 -0.074229 -0.107302 -0.007161 -0.012208 0.000475 -0.002606 0.00000 -1.45549750e-01 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