Gaussian 09 GINC-KIMIK2020 CBGUSER 000252057 EM64L-G09RevD.01 8-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 290.2081999999998 0 1 AuxInfo=1/0/N:23,22,19,20,13,14,17,18,10,11,9,12,21,16,5,6,7,8,15,4,3,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1,22.1/rA:38OO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;s5;s4s5;s1s6;s7;s5;s6;s8s9;s10;s11s13;s2s4;s15;s16;s16;s17;s18;s1s3;s19s20;s21;s9;s10;s11;s12;s4;s13;s14;s17;s18;s19;s20;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28259.inp" -scrdir="/scratch/" chk=000252057.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 000252057 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 16 16 16 14 12 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 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 2 3 4 4 4 5 5 5 6 6 7 8 9 9 10 10 11 11 12 13 13 14 15 16 16 17 17 18 18 19 19 20 20 21 22 23 23 23 8 21 15 21 7 15 28 6 7 10 8 11 9 12 12 24 13 25 14 26 27 14 29 30 16 17 18 19 31 20 32 22 33 22 34 23 35 36 37 38 1.4006 1.3942 1.2136 1.2011 1.4313 1.4106 1.0258 1.418 1.4517 1.4301 1.4391 1.4283 1.3818 1.371 1.4188 1.0984 1.374 1.0906 1.3728 1.0918 1.0942 1.4229 1.0894 1.0886 1.5012 1.4004 1.4005 1.398 1.0912 1.3976 1.0901 1.3988 1.0894 1.3993 1.0892 1.4886 1.0898 1.1022 1.1023 1.1024 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 7 7 15 6 6 7 5 5 8 4 4 5 1 1 6 7 7 12 5 5 13 6 6 14 8 8 9 10 10 14 11 11 13 2 2 4 15 15 17 16 16 19 16 16 20 17 17 22 18 18 22 1 1 3 19 19 20 21 21 21 36 36 37 1 4 4 4 5 5 5 6 6 6 7 7 7 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 22 22 22 23 23 23 23 23 23 21 15 28 28 7 10 10 8 11 11 5 9 9 6 12 12 12 24 24 13 25 25 14 26 26 9 27 27 14 29 29 13 30 30 4 16 16 17 18 18 19 31 31 20 32 32 22 33 33 22 34 34 3 23 23 20 35 35 36 37 38 37 38 38 123.4284 126.1718 115.6811 118.1286 118.7089 118.0747 123.2165 118.2441 119.9776 121.7782 117.5987 121.9256 120.4749 112.1086 125.3398 122.5199 120.984 121.0595 117.9565 121.0682 119.1935 119.7382 120.4712 118.0033 121.5255 119.0676 121.9896 118.94 120.4591 120.727 118.8139 119.949 121.0266 119.0243 123.3082 124.1241 112.5658 118.8902 120.4584 120.6158 119.5261 120.082 120.3894 119.5344 120.3017 120.1588 120.0751 119.8538 120.07 120.0721 119.9025 120.0247 123.4696 106.7008 129.8295 120.1729 119.9199 119.9065 112.7691 110.6141 110.6014 107.696 107.7409 107.1976 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 8 8 15 15 28 28 7 7 28 28 7 7 10 10 6 6 10 10 6 6 7 7 5 5 11 11 5 5 8 8 4 4 5 5 1 1 6 6 7 7 24 24 5 5 25 25 6 6 26 26 10 10 29 29 2 2 4 4 15 15 18 18 15 15 17 17 16 16 31 31 16 16 32 32 17 17 33 33 18 18 34 34 1 1 1 3 3 3 1 1 1 1 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 8 8 21 21 7 7 7 7 15 15 15 15 6 6 6 6 7 7 7 7 10 10 10 10 8 8 8 8 11 11 11 11 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 22 23 23 23 23 23 23 6 12 3 23 5 9 5 9 2 16 2 16 8 11 8 11 4 9 4 9 13 25 13 25 1 12 1 12 14 26 14 26 12 24 12 24 9 27 9 27 8 27 8 27 14 29 14 29 13 30 13 30 11 30 11 30 17 18 17 18 19 31 19 31 20 32 20 32 22 33 22 33 22 34 22 34 20 35 20 35 19 35 19 35 36 37 38 36 37 38 -164.2006 17.8116 -0.6403 179.3817 -176.2559 4.0777 2.1396 -177.5267 0.6686 -179.8151 -177.6918 1.8245 -0.3102 179.8161 179.7091 -0.1646 -179.4651 0.2063 0.5145 -179.814 0.1367 -179.7283 -179.843 0.2919 -177.829 0.2244 2.0423 -179.9043 0.0574 -179.9938 -179.8118 0.1371 179.6587 -0.4498 0.0018 179.8933 177.7713 -2.8527 -0.0177 179.3582 -0.0972 -179.4924 -179.992 0.6129 0.0004 -179.9597 179.8647 -0.0954 0.0829 -179.9735 -179.8642 0.0794 -0.1127 179.9426 179.8481 -0.0966 63.8755 -113.968 -115.6362 66.5203 -178.5605 0.8659 -0.7205 178.7059 178.3097 -0.8625 0.5036 -178.6685 0.4218 -179.9651 -179.0029 0.6103 0.0123 -179.6939 179.1857 -0.5206 0.088 179.7843 -179.5242 0.172 -0.3069 179.9968 179.399 -0.2973 3.2941 -117.3757 124.0125 -176.682 62.6482 -55.9636 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 204 228 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14196 NPrTT= 73681 LenC2= 11646 LenP2D= 36848. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 1.98D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Using GEDIIS/GDIIS optimizer. local minimum Step number 30 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00025 0.00299 0.00362 0.00440 0.01356 0.01476 0.01547 0.01654 0.01683 0.01705 0.01831 0.01838 0.01856 0.01932 0.01980 0.02018 0.02054 0.02084 0.02095 0.02097 0.02104 0.02107 0.02108 0.02110 0.02114 0.02132 0.02142 0.02195 0.02264 0.02436 0.02460 0.04634 0.05006 0.06659 0.07881 0.14386 0.15139 0.15680 0.15875 0.15994 0.15998 0.16000 0.16001 0.16003 0.16006 0.16036 0.16045 0.16191 0.16202 0.16860 0.21820 0.21988 0.22001 0.22215 0.22540 0.22630 0.22920 0.23595 0.24168 0.24559 0.24770 0.25056 0.25396 0.26055 0.27160 0.29181 0.32415 0.32966 0.33451 0.33676 0.33772 0.34236 0.34412 0.34616 0.34697 0.34809 0.34839 0.34873 0.34889 0.34903 0.34929 0.34985 0.35919 0.37334 0.37950 0.38685 0.38822 0.40259 0.40422 0.41576 0.41723 0.42028 0.42731 0.43261 0.43359 0.44403 0.45737 0.45917 0.45957 0.46453 0.48264 0.48448 0.49245 0.50981 0.60255 0.75995 0.85650 1.02098 RFO step: Lambda=-3.28811048D-08. 1 2 3 0.00118495 0.00000106 0.00000000 0.00000086 0.00000020 0.00000020 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 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 2.69903 2.67078 2.39941 2.35578 2.68236 2.64365 1.92710 2.73809 2.74550 2.71276 2.72134 2.70795 2.65227 2.63770 2.68965 2.06122 2.64011 2.07262 2.63753 2.06491 2.05906 2.69640 2.06966 2.06939 2.85071 2.68077 2.68533 2.66390 2.06884 2.66869 2.07417 2.67466 2.06986 2.67211 2.07010 2.85936 2.07026 2.08597 2.08578 2.07733 2.19274 2.24912 2.02437 2.00920 2.07462 2.05552 2.15305 2.07550 2.08588 2.12180 2.06028 2.13171 2.09116 1.97595 2.19073 2.11650 2.11744 2.07717 2.08856 2.12330 2.11280 2.04700 2.11237 2.06303 2.10778 2.09102 2.10577 2.08640 2.09684 2.09316 2.09318 2.09242 2.09848 2.09228 2.15959 2.12166 2.00180 2.04681 2.15603 2.07981 2.10235 2.06203 2.11877 2.09984 2.11078 2.07122 2.09683 2.09159 2.09476 2.09685 2.09106 2.09517 2.17922 1.89685 2.20711 2.09036 2.09754 2.09521 1.92337 1.92406 1.90997 1.87437 1.91551 1.91633 3.13824 0.00005 0.00207 -3.13919 -3.09158 0.05936 0.01411 -3.11813 0.07931 -3.07963 -3.02665 0.09761 -0.01104 3.13349 3.12951 -0.00914 -3.11374 0.01873 0.02896 -3.12176 0.00766 -3.11910 -3.13503 0.02139 -3.14014 -0.00178 -0.00155 3.13681 0.00352 -3.14005 -3.13506 0.00456 3.11831 -0.02766 -0.01377 3.12344 -3.13811 0.00168 0.00714 -3.13626 0.00075 -3.13906 -3.13643 0.00695 -0.00035 -3.13792 3.12695 -0.01062 0.00397 3.14121 -3.13560 0.00164 -0.00562 3.14031 3.13195 -0.00530 0.40499 -2.70126 -2.71968 0.45725 -3.13400 -0.00064 -0.02615 3.10721 3.12740 0.04226 0.02178 -3.06336 0.01075 -3.13395 -3.12234 0.01615 -0.00204 -3.12815 3.08437 -0.04174 0.00928 3.13738 -3.12920 -0.00110 -0.01361 3.14146 3.11247 -0.01565 1.04460 -1.02135 -3.13069 -2.09666 2.12058 0.01124 0.00001 -0.00006 -0.00004 0.00007 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 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-0.00004 0.00002 0.00004 0.00003 0.00005 0.00334 0.00335 0.00274 0.00393 0.00394 0.00333 2.69906 2.67057 2.39936 2.35589 2.68238 2.64366 1.92709 2.73808 2.74552 2.71279 2.72133 2.70795 2.65225 2.63767 2.68967 2.06122 2.64009 2.07260 2.63752 2.06491 2.05906 2.69640 2.06966 2.06939 2.85076 2.68078 2.68529 2.66390 2.06884 2.66870 2.07417 2.67466 2.06986 2.67210 2.07010 2.85934 2.07026 2.08606 2.08569 2.07735 2.19280 2.24910 2.02436 2.00922 2.07462 2.05551 2.15306 2.07548 2.08590 2.12180 2.06029 2.13170 2.09116 1.97596 2.19069 2.11653 2.11744 2.07722 2.08852 2.12329 2.11277 2.04703 2.11236 2.06304 2.10778 2.09100 2.10577 2.08641 2.09684 2.09317 2.09316 2.09243 2.09849 2.09226 2.15962 2.12165 2.00179 2.04678 2.15606 2.07980 2.10236 2.06203 2.11876 2.09985 2.11086 2.07113 2.09683 2.09158 2.09477 2.09686 2.09105 2.09518 2.17926 1.89693 2.20700 2.09035 2.09755 2.09521 1.92304 1.92425 1.91009 1.87443 1.91514 1.91666 3.13704 -0.00153 0.00284 -3.13784 -3.09210 0.05903 0.01340 -3.11864 0.07902 -3.07991 -3.02675 0.09751 -0.01087 3.13358 3.12984 -0.00890 -3.11390 0.01838 0.02863 -3.12227 0.00741 -3.11959 -3.13512 0.02107 -3.14042 -0.00171 -0.00175 3.13697 0.00346 -3.14008 -3.13520 0.00445 3.11840 -0.02754 -0.01348 3.12376 -3.13784 0.00201 0.00700 -3.13634 0.00071 -3.13916 -3.13650 0.00681 -0.00027 -3.13794 3.12725 -0.01042 0.00385 3.14119 -3.13575 0.00159 -0.00550 3.14032 3.13217 -0.00519 0.40470 -2.70148 -2.71997 0.45703 -3.13393 -0.00056 -0.02615 3.10722 3.12730 0.04208 0.02175 -3.06346 0.01078 -3.13393 -3.12232 0.01615 -0.00202 -3.12814 3.08447 -0.04166 0.00924 3.13732 -3.12923 -0.00115 -0.01359 3.14150 3.11250 -0.01560 1.04794 -1.01800 -3.12795 -2.09273 2.12452 0.01457 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000069 0.000009 0.006256 0.001185 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.284447e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 2 3 4 4 4 5 5 5 6 6 7 8 9 9 10 10 11 11 12 13 13 14 15 16 16 17 17 18 18 19 19 20 20 21 22 23 23 23 8 21 15 21 7 15 28 6 7 10 8 11 9 12 12 24 13 25 14 26 27 14 29 30 16 17 18 19 31 20 32 22 33 22 34 23 35 36 37 38 1.4283 1.4133 1.2697 1.2466 1.4194 1.399 1.0198 1.4489 1.4529 1.4355 1.4401 1.433 1.4035 1.3958 1.4233 1.0908 1.3971 1.0968 1.3957 1.0927 1.0896 1.4269 1.0952 1.0951 1.5085 1.4186 1.421 1.4097 1.0948 1.4122 1.0976 1.4154 1.0953 1.414 1.0955 1.5131 1.0955 1.1038 1.1037 1.0993 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 7 7 15 6 6 7 5 5 8 4 4 5 1 1 6 7 7 12 5 5 13 6 6 14 8 8 9 10 10 14 11 11 13 2 2 4 15 15 17 16 16 19 16 16 20 17 17 22 18 18 22 1 1 3 19 19 20 21 21 21 36 36 37 1 4 4 4 5 5 5 6 6 6 7 7 7 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 22 22 22 23 23 23 23 23 23 21 15 28 28 7 10 10 8 11 11 5 9 9 6 12 12 12 24 24 13 25 25 14 26 26 9 27 27 14 29 29 13 30 30 4 16 16 17 18 18 19 31 31 20 32 32 22 33 33 22 34 34 3 23 23 20 35 35 36 37 38 37 38 38 125.6347 128.8648 115.988 115.1187 118.8667 117.7725 123.3608 118.9171 119.5123 121.5704 118.0456 122.1377 119.8145 113.2134 125.5198 121.2665 121.3204 119.0132 119.6659 121.6558 121.0545 117.2845 121.0298 118.2032 120.7669 119.8066 120.6517 119.5417 120.1401 119.929 119.9305 119.887 120.2339 119.8786 123.7352 121.5622 114.6949 117.2739 123.5314 119.1644 120.456 118.1458 121.3965 120.312 120.9388 118.6721 120.1395 119.8392 120.0211 120.1408 119.809 120.0442 124.86 108.6817 126.4583 119.7689 120.18 120.0466 110.2011 110.2407 109.4332 107.3935 109.7507 109.7973 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 21 21 8 8 15 15 28 28 7 7 28 28 7 7 10 10 6 6 10 10 6 6 7 7 5 5 11 11 5 5 8 8 4 4 5 5 1 1 6 6 7 7 24 24 5 5 25 25 6 6 26 26 10 10 29 29 2 2 4 4 15 15 18 18 15 15 17 17 16 16 31 31 16 16 32 32 17 17 33 33 18 18 34 34 1 1 1 3 3 1 1 1 1 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 8 8 21 21 7 7 7 7 15 15 15 15 6 6 6 6 7 7 7 7 10 10 10 10 8 8 8 8 11 11 11 11 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 22 23 23 23 23 23 6 12 3 23 5 9 5 9 2 16 2 16 8 11 8 11 4 9 4 9 13 25 13 25 1 12 1 12 14 26 14 26 12 24 12 24 9 27 9 27 8 27 8 27 14 29 14 29 13 30 13 30 11 30 11 30 17 18 17 18 19 31 19 31 20 32 20 32 22 33 22 33 22 34 22 34 20 35 20 35 19 35 19 35 36 37 38 36 37 179.8081 0.003 0.1188 -179.8626 -177.1347 3.4009 0.8085 -178.6558 4.544 -176.4495 -173.4141 5.5924 -0.6325 179.5359 179.3076 -0.524 -178.4042 1.0731 1.6593 -178.8635 0.4389 -178.7114 -179.6239 1.2258 -179.9165 -0.1021 -0.0886 179.7258 0.2015 -179.9115 -179.6255 0.2615 178.6662 -1.585 -0.7889 178.9598 -179.8003 0.0961 0.4093 -179.6944 0.0428 -179.8547 -179.7044 0.3981 -0.0201 -179.7896 179.1609 -0.6086 0.2276 179.9782 -179.6565 0.0941 -0.3219 179.9266 179.4476 -0.3039 23.2041 -154.7709 -155.8262 26.1988 -179.5651 -0.0369 -1.4981 178.0301 179.1867 2.4213 1.2479 -175.5175 0.6158 -179.562 -178.8968 0.9254 -0.1166 -179.2296 176.7214 -2.3916 0.5319 179.7587 -179.29 -0.0632 -0.7796 179.9926 178.3313 -0.8965 59.8512 -58.5189 -179.3752 -120.1297 121.5001 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 290.2081999999998 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3.844033 2.508481 4.810960 3.832626 7.292552 4.809073 8.544669 3.704256 1.843071 6.004856 5.494176 0.000000 6.096884 7.290171 8.279891 4.952017 3.462227 3.940618 4.703027 5.380572 5.920943 2.162908 3.432900 6.211404 1.095218 2.189734 6.279648 6.679783 7.980135 6.146093 8.693138 7.051763 7.510120 8.282866 8.130978 6.845186 2.446447 4.345443 7.283143 4.282278 0.000000 4.782843 8.374171 7.139505 6.234214 3.961997 3.455431 5.414307 4.669902 6.207741 3.435910 2.164814 5.906827 2.189052 1.095072 7.631856 8.411557 9.729243 8.132938 10.652943 9.222316 6.112630 10.426781 6.329524 7.281545 4.316302 2.506102 6.827381 5.907221 2.518864 0.000000 9.073193 2.528488 9.321881 3.975890 6.369355 7.574209 5.102512 7.685149 5.330490 6.734379 8.830964 6.704317 8.101823 9.063853 2.653016 2.162453 1.094782 3.430700 2.189452 3.919646 9.739080 3.449414 11.211640 4.653206 6.124087 9.732645 7.120608 4.353792 8.553779 10.115868 0.000000 7.934765 4.037213 9.114141 2.686511 4.392130 5.791257 3.904671 6.575207 5.016007 4.002565 6.618066 6.262377 5.125801 6.349182 2.836655 2.197219 3.451150 1.097602 3.922080 2.164826 9.034952 3.433728 10.284595 5.129915 3.120534 7.667401 7.140640 2.063938 5.276323 7.253151 4.344838 0.000000 11.330443 4.922466 11.764780 5.823616 8.238978 9.582923 7.153864 9.911958 7.640770 8.250634 10.708137 9.052213 9.520695 10.686808 4.672981 3.445370 2.173350 3.921233 1.095323 3.440711 12.107691 2.180430 13.555322 7.065543 7.400347 11.696990 9.555962 5.828888 9.723325 11.668351 2.525100 5.017213 0.000000 10.402212 5.818129 11.563955 4.999045 6.788653 8.207580 6.319449 9.040321 7.390388 6.186680 8.931694 8.693864 7.123707 8.468589 4.752780 3.448236 3.920547 2.175410 3.441084 1.095451 11.510529 2.179569 12.759907 7.356929 5.159680 10.004562 9.535825 4.356602 6.980375 9.258964 5.014754 2.483746 4.347348 0.000000 11.884088 6.163176 12.719408 6.202668 8.399795 9.835350 7.621153 10.464580 8.453367 8.026668 10.743659 9.860185 9.113447 10.432363 5.441775 3.934964 3.441214 3.441642 2.182311 2.179664 12.858665 1.095536 14.219873 8.133989 7.016080 11.805122 10.555167 5.825588 9.064314 11.298939 4.358588 4.334356 2.514126 2.511060 0.000000 2.642125 9.106060 3.172517 8.225341 6.188425 4.783266 6.815182 4.013783 6.267844 7.132828 4.566717 4.916661 6.976063 5.789180 9.206633 10.609659 11.637640 11.089459 12.962889 12.476394 2.159049 13.351021 1.103847 7.057592 8.186644 3.666424 4.823584 8.677281 7.929281 6.011508 11.461063 10.509731 13.776139 12.955081 14.418685 0.000000 2.632182 9.134314 3.179623 8.210639 6.179806 4.772476 6.806800 4.006582 6.264905 7.125983 4.552290 4.915654 6.967582 5.776413 9.202223 10.581608 11.694752 10.952981 12.999803 12.339505 2.159474 13.298837 1.103746 7.058872 8.185145 3.648156 4.827931 8.656154 7.923080 5.997510 11.594553 10.280645 13.865918 12.748764 14.359782 1.779087 0.000000 3.328507 9.360641 2.619883 8.830203 7.058270 5.718094 7.422682 4.633384 6.605452 8.178140 5.783435 5.182236 8.204672 7.102015 9.648381 11.111223 12.076571 11.686614 13.442958 13.096404 2.145859 13.916709 1.099278 7.215759 9.194292 4.967399 4.752740 9.420158 9.216236 7.426095 11.813937 11.148126 14.215510 13.628304 15.002505 1.801942 1.802376 0.000000 0.5646216 0.1138110 0.0956082 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= 244 245 245 245 245 MxSgAt= 38 MxSgA2= 38. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F 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= 14196 NPrTT= 73681 LenC2= 11564 LenP2D= 36512. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 2.11D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 243 243 244 244 244 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1011.73948612411 -1011.64248342350 0.097002700611 -1011.98897009938 -0.346486675881 -1012.07812867754 -0.089158578158 -1012.15361285146 -0.075484173918 -1012.15810086985 -0.004488018394 -1012.15885306424 -0.000752194388 -1012.15902750241 -0.000174438169 -1012.15904721954 -0.000019717129 -1012.15914762500 -0.000100405460 -1012.15914717001 0.000000454991 -1012.15914805819 -0.000000888184 -1012.15914813988 -0.000000081687 -1012.15914817578 -0.000000035900 -1012.15914817925 -0.000000003473 -1012.15914817935 -0.000000000102 -1012.15914817937 -0.000000000019 -1012.15914817938 -0.000000000012 -1012.15914818 18 1.008316177732e+03 -5.794419955400e+03 2.056531688218e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=584753621. IVT= 224546 IEndB= 224546 NGot= 939524096 MDV= 363660136 LenX= 363660136 LenY= 363592095 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= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.25246066e-02 1.91781723e+00 4.31775263e-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 8 8 8 7 6 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 0.002497609 0.010334188 0.005361634 0.009440072 -0.073085751 -0.003637432 -0.017771046 -0.062207515 -0.030804389 0.007405443 0.000360336 -0.001297857 -0.014529618 -0.001490199 -0.000447532 0.009891268 -0.007600914 -0.000850545 -0.016361857 0.015252447 0.001421510 0.004545493 0.017699189 0.003155286 0.001563952 -0.021006169 -0.003538523 -0.010582073 -0.013874617 -0.002661415 0.010028210 -0.014714634 -0.002238953 -0.008855224 -0.016632300 -0.002238075 0.005970198 0.015266201 0.002585871 -0.004194398 0.014730834 0.002273808 -0.005378853 0.072277016 0.004876870 0.010345458 -0.004064413 0.001021338 -0.000576310 -0.006323042 0.006642608 0.004819796 0.004553471 -0.005579471 -0.005380067 -0.003389708 0.008547134 -0.004403175 0.006220783 -0.007783512 0.021878947 0.049940586 0.025121841 -0.010702444 0.004633710 -0.000552271 0.021952390 0.001539853 0.002770589 0.001933923 0.007063578 0.001271849 -0.002741485 0.005009606 0.001012198 0.000505036 0.000403805 0.000156609 -0.001452789 0.004456442 0.000735330 -0.003604823 -0.007078208 -0.000695681 -0.002678490 0.003335316 0.000526703 0.003318558 0.002917952 0.000517785 0.001469668 -0.001715723 0.001572662 0.002685899 0.000686535 -0.002970940 -0.002527733 -0.000711471 0.003171217 -0.001599070 0.002309267 -0.003288883 -0.003772341 0.001407529 -0.000004521 -0.003619151 -0.001639192 -0.001114499 0.000260640 -0.002068769 -0.002123894 0.000218387 -0.002796019 -0.000914453 0.073085751 0.014602165 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1012.17904897064 -1012.17909120714 -0.000042236501 -1012.17909087376 0.000000333382 -1012.17909133786 -0.000000464105 -1012.17909139258 -0.000000054716 -1012.17909139637 -0.000000003793 -1012.17909139643 -0.000000000057 -1012.17909139647 -0.000000000038 -1012.17909140 8 1.007217494792e+03 -5.752952749298e+03 2.036380846855e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=584753621. IVT= 224546 IEndB= 224546 NGot= 939524096 MDV= 363660136 LenX= 363660136 LenY= 363592095 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= 33930 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.823405 -18.773164 -18.743346 -14.050582 -10.045468 -10.013578 -9.974369 -9.961470 -9.935055 -9.933008 -9.930956 -9.928760 -9.923947 -9.923922 -9.923337 -9.920424 -9.919719 -9.918077 -9.916337 -9.915799 -9.914432 -9.909318 -9.904873 -1.021356 -0.957003 -0.952181 -0.873232 -0.803308 -0.791931 -0.756890 -0.725561 -0.701105 -0.692386 -0.690716 -0.685260 -0.660989 -0.613520 -0.586977 -0.574537 -0.567241 -0.559945 -0.538482 -0.516957 -0.504708 -0.485688 -0.464255 -0.452806 -0.446105 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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 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 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 1.13231 0.85937 0.94474 0.88651 1.03033 1.17460 1.23926 0.22104 0.32498 0.47329 1.13251 0.85918 0.97218 0.86737 1.31882 1.03620 1.02268 0.43932 0.22372 0.38455 1.13254 0.85915 0.97837 0.85642 1.29462 1.07799 1.00403 0.39752 0.24045 0.37749 1.15912 0.83111 0.82011 0.75927 0.97085 0.99713 1.15656 0.13793 0.16577 0.47677 1.17431 0.81379 0.74612 0.50097 0.90766 0.90994 0.79797 -0.19249 -0.08928 0.21894 1.17431 0.81377 0.74978 0.49273 0.91310 0.91357 0.79188 -0.20049 -0.03633 0.22032 1.17434 0.81395 0.75968 0.33093 0.80689 0.95414 0.82084 -0.09390 -0.09870 0.20586 1.17440 0.81386 0.76796 0.33416 0.72649 0.96417 0.84929 -0.03491 0.00476 0.21303 1.17433 0.81401 0.74837 0.58771 0.92977 0.94069 0.76045 0.05818 0.12333 0.23664 1.17435 0.81401 0.74849 0.53971 0.92771 0.91540 0.77861 0.16610 0.01882 0.26537 1.17437 0.81399 0.75313 0.55231 0.95261 0.91365 0.74802 0.19114 0.04090 0.23766 1.17433 0.81401 0.74862 0.56989 0.91608 0.95611 0.76109 0.00988 0.14375 0.24650 1.17441 0.81411 0.75349 0.54035 0.91450 0.93791 0.75334 0.01006 0.13606 0.23986 1.17440 0.81414 0.75410 0.53008 0.91646 0.93667 0.75503 0.02838 0.07947 0.24483 1.17451 0.81399 0.78793 0.25672 0.89460 0.85005 0.74853 0.10287 0.06317 0.17681 1.17436 0.81389 0.75280 0.47939 0.89911 0.88973 0.81412 -0.06288 -0.12901 0.12306 1.17440 0.81401 0.75568 0.56212 0.91185 0.91465 0.77812 0.02749 0.18969 0.21541 1.17438 0.81403 0.75045 0.56159 0.92735 0.88047 0.80424 0.12677 0.11184 0.20845 1.17442 0.81414 0.75627 0.52825 0.92897 0.88913 0.78628 0.07640 0.06061 0.20838 1.17441 0.81414 0.75564 0.52275 0.90846 0.90143 0.79440 -0.01834 0.16952 0.21451 1.17470 0.81401 0.81289 0.23868 0.88946 0.80699 0.71968 0.05262 0.07281 0.15859 1.17444 0.81416 0.75862 0.52649 0.93620 0.88205 0.77787 0.13606 0.04021 0.18054 1.17417 0.81432 0.72715 0.71802 0.85482 0.95169 0.93876 0.14153 0.22070 0.21211 0.50384 0.18380 0.52158 0.28461 0.51330 0.21700 0.50584 0.19243 0.49910 0.19071 0.51599 0.25408 0.51575 0.25147 0.50999 0.21518 0.51685 0.26306 0.51517 0.25031 0.51550 0.25326 0.51520 0.25030 0.50271 0.24548 0.50280 0.24573 0.50510 0.24527 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 O O O N C 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 -0.286434 -0.256534 -0.218580 -0.474619 0.212075 0.167361 0.325960 0.186801 -0.373488 -0.348576 -0.377778 -0.340262 -0.274088 -0.233557 0.130817 0.245432 -0.343406 -0.359564 -0.222877 -0.236904 0.259567 -0.226643 -0.753282 0.312364 0.193802 0.269703 0.301727 0.310185 0.229933 0.232779 0.274823 0.220094 0.234517 0.231243 0.234502 0.251811 0.251471 0.249625 0.00000 -1.45096241e-01 2.16559978e+00 -2.11533452e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3688 5.5044 -0.0538 5.5170 -94.3280 -135.5301 -137.5309 -0.6670 -0.9246 -2.7943 28.1350 -13.0671 -15.0679 -0.6670 -0.9246 -2.7943 9.0579 98.3037 -7.7358 -27.6611 44.2744 6.3858 5.0474 -2.0510 0.8528 17.5087 -9137.8908 -2383.6387 -224.2434 174.3427 -64.5837 386.4025 -3.6622 38.4998 -5.5492 -2375.9822 -2026.7073 -464.2173 -114.2705 30.8252 61.2880 0 -1012.1790914 9.004E-9 2.039E-5 20.917681,-9.715095,-11.2025859,-0.4958908,-0.6873949,-2.0774823 C01 [X(C19H15N1O3)] -0.1450962 2.1655998 -0.0211533 @ 0.000034532 -0.000052730 -0.000017217 -0.000007171 0.000035011 -0.000005782 -0.000007453 -0.000071175 0.000010648 -0.000007372 0.000009629 -0.000000262 0.000006178 -0.000004416 -0.000001158 -0.000009457 -0.000000794 0.000000118 0.000001565 -0.000010102 0.000015887 -0.000015425 -0.000001330 0.000020192 -0.000017232 0.000008037 -0.000002752 0.000003486 0.000012935 0.000001606 0.000004499 0.000005708 -0.000000221 0.000021452 0.000004269 -0.000003045 -0.000012544 -0.000005545 0.000003791 0.000007287 -0.000005174 0.000000327 0.000017953 -0.000056290 0.000002836 -0.000001058 0.000035205 -0.000005557 -0.000008804 -0.000008311 0.000000271 0.000015589 -0.000027660 0.000008733 0.000001799 -0.000002527 0.000003358 -0.000010309 0.000003135 -0.000000436 -0.000023861 0.000148330 -0.000030588 -0.000000943 0.000004723 0.000001697 -0.000012699 0.000024287 -0.000032733 0.000004264 -0.000001426 -0.000006004 0.000001075 0.000001869 -0.000006415 -0.000000983 -0.000000695 -0.000000578 -0.000002085 -0.000001682 -0.000002251 0.000001504 -0.000004550 0.000000147 0.000002279 0.000001697 0.000001940 -0.000001568 0.000002207 0.000002243 0.000001555 -0.000001142 0.000000349 -0.000004184 0.000008776 0.000000982 0.000000055 -0.000001764 0.000001185 0.000001199 0.000001507 0.000001957 -0.000000781 -0.000000516 0.000000046 0.000003110 -0.000023638 0.000020451 -0.000007443 -0.000019765 0.000002347 0.000021994 -0.000006092 0.000013887 290.2081999999998 AuxInfo=1/0/N:23,22,19,20,13,14,17,18,10,11,9,12,21,16,5,6,7,8,15,4,3,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1,22.1/rA:38OO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;s5;s4s5;s1s6;s7;s5;s6;s8s9;s10;s11s13;s2s4;s15;s16;s16;s17;s18;s1s3;s19s20;s21;s9;s10;s11;s12;s4;s13;s14;s17;s18;s19;s20;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000252057 EM64L-G09RevD.01 8-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C19H15NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 290.2081999999998 0 1 AuxInfo=1/0/N:23,22,19,20,13,14,17,18,10,11,9,12,21,16,5,6,7,8,15,4,3,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1,22.1/rA:38OO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;s5;s4s5;s1s6;s7;s5;s6;s8s9;s10;s11s13;s2s4;s15;s16;s16;s17;s18;s1s3;s19s20;s21;s9;s10;s11;s12;s4;s13;s14;s17;s18;s19;s20;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29667.inp" -scrdir="/scratch/" chk=000252057-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 000252057 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 16 16 16 14 12 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 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000142 0.000034 0.076126 0.020469 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.417577e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1697.1753101243 260 612 260 80 80 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 290.2081999999998 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4.283703 2.823857 0.000000 2.510918 4.247879 2.900686 3.774422 2.866137 2.471563 2.464243 1.395809 1.423302 4.300586 3.784590 0.000000 5.032280 6.588594 7.189710 4.307235 2.473397 2.845419 3.818370 4.285391 4.944383 1.397084 2.443095 5.141556 0.000000 4.150240 7.281891 6.459805 5.164966 2.866956 2.462411 4.319242 3.783873 5.139664 2.447391 1.395718 4.933907 1.426875 0.000000 6.691299 1.269715 7.295386 1.398959 3.808306 5.033806 2.542432 5.269133 3.046247 4.294343 6.284735 4.468461 5.690385 6.560151 0.000000 8.077205 2.427546 8.791064 2.448698 4.873742 6.228781 3.827457 6.649222 4.528400 4.977782 7.351913 5.943887 6.313438 7.393528 1.508531 0.000000 9.167085 2.867610 9.655657 3.695119 6.138610 7.451000 4.996616 7.747084 5.483789 6.298854 8.623073 6.901377 7.633602 8.707205 2.499880 1.418606 0.000000 8.521355 3.693572 9.516340 2.932482 5.034857 6.455367 4.312568 7.117741 5.284766 4.777126 7.390646 6.634491 5.975728 7.196163 2.581320 1.421014 2.448764 0.000000 10.474684 4.265132 11.044222 4.873514 7.273592 8.644547 6.244011 9.048224 6.840553 7.233882 9.736226 8.262523 8.496461 9.678063 3.809236 2.454974 1.409674 2.825920 0.000000 9.917486 4.859949 10.924862 4.326817 6.373223 7.806195 5.714275 8.518537 6.684302 5.960227 8.667447 8.043327 7.049049 8.348911 3.864829 2.457495 2.825274 1.412209 2.447463 0.000000 1.413316 7.287329 1.246625 6.685182 5.000091 3.749669 5.279971 2.527752 4.481513 6.214366 4.152397 3.062655 6.443931 5.544233 7.516266 8.971560 9.958790 9.549004 11.315573 10.959308 0.000000 10.815113 5.092951 11.625258 5.130469 7.376884 8.803214 6.548335 9.392539 7.359558 7.091009 9.758725 8.768192 8.241607 9.520931 4.346397 2.839428 2.448277 2.449320 1.415368 1.414019 11.773312 0.000000 2.378428 8.773037 2.466853 8.024209 6.108710 4.725364 6.605720 3.766084 5.933151 7.163875 4.699611 4.530300 7.130244 6.006877 8.941007 10.370421 11.400088 10.867721 12.741093 12.269924 1.513107 13.143139 0.000000 4.682570 2.154476 4.714740 2.699218 3.457133 3.941462 2.155136 3.423526 1.090752 4.691710 5.374426 2.179975 5.917948 6.205830 2.730760 4.224267 4.966602 5.198672 6.359932 6.544349 5.162984 7.042591 6.662397 0.000000 5.866896 4.950997 7.609493 2.610378 2.210895 3.478269 2.813701 4.691071 4.205061 1.096780 3.919590 4.980911 2.135324 3.423927 3.867773 4.251462 5.563497 3.877397 6.368753 4.968574 7.181318 6.119350 8.201110 4.913908 0.000000 2.362337 7.585297 4.710342 5.910406 3.469609 2.174276 4.670536 2.716203 4.899525 3.916474 1.092705 4.107155 3.441067 2.168492 7.197801 8.339823 9.587508 8.434661 10.741413 9.730041 3.625140 10.808321 3.868324 5.972630 5.012273 0.000000 2.790205 4.650566 2.214441 4.645770 3.955643 3.461882 3.441821 2.164779 2.177691 5.390167 4.669619 1.089607 6.205798 5.904834 5.121167 6.624038 7.450483 7.434547 8.841662 8.830249 2.801005 9.460349 4.312151 2.500407 6.054985 4.809387 0.000000 6.171025 3.215724 7.417660 1.019776 2.575512 4.016456 2.079259 4.790671 3.355327 2.473014 4.965541 4.542439 3.820116 4.896211 2.051395 2.504788 3.844033 2.508481 4.810960 3.832626 7.292552 4.809073 8.544669 3.704256 1.843071 6.004856 5.494177 0.000000 6.096883 7.290170 8.279891 4.952016 3.462227 3.940617 4.703026 5.380572 5.920943 2.162908 3.432899 6.211403 1.095218 2.189734 6.279648 6.679782 7.980135 6.146092 8.693138 7.051763 7.510119 8.282866 8.130977 6.845186 2.446446 4.345442 7.283142 4.282278 0.000000 4.782843 8.374171 7.139505 6.234214 3.961997 3.455430 5.414306 4.669902 6.207741 3.435910 2.164814 5.906827 2.189052 1.095072 7.631856 8.411556 9.729243 8.132938 10.652943 9.222316 6.112629 10.426781 6.329523 7.281544 4.316302 2.506102 6.827381 5.907221 2.518864 0.000000 9.073193 2.528488 9.321881 3.975890 6.369354 7.574210 5.102512 7.685150 5.330491 6.734380 8.830964 6.704317 8.101823 9.063854 2.653015 2.162453 1.094783 3.430700 2.189453 3.919646 9.739079 3.449414 11.211640 4.653205 6.124087 9.732645 7.120608 4.353792 8.553779 10.115868 0.000000 7.934764 4.037212 9.114140 2.686509 4.392129 5.791257 3.904670 6.575207 5.016006 4.002565 6.618065 6.262376 5.125801 6.349182 2.836654 2.197218 3.451150 1.097602 3.922080 2.164827 9.034951 3.433728 10.284595 5.129914 3.120534 7.667401 7.140639 2.063937 5.276322 7.253151 4.344838 0.000000 11.330443 4.922465 11.764780 5.823616 8.238978 9.582923 7.153864 9.911958 7.640770 8.250634 10.708137 9.052212 9.520695 10.686808 4.672980 3.445371 2.173349 3.921233 1.095323 3.440711 12.107690 2.180430 13.555321 7.065542 7.400347 11.696990 9.555962 5.828887 9.723325 11.668351 2.525099 5.017213 0.000000 10.402211 5.818128 11.563954 4.999044 6.788653 8.207580 6.319449 9.040321 7.390387 6.186680 8.931693 8.693863 7.123706 8.468589 4.752779 3.448236 3.920546 2.175410 3.441084 1.095451 11.510528 2.179569 12.759907 7.356928 5.159680 10.004561 9.535825 4.356601 6.980374 9.258963 5.014754 2.483746 4.347348 0.000000 11.884088 6.163177 12.719409 6.202667 8.399795 9.835350 7.621154 10.464581 8.453367 8.026668 10.743659 9.860184 9.113447 10.432364 5.441774 3.934964 3.441214 3.441642 2.182311 2.179664 12.858664 1.095536 14.219873 8.133989 7.016081 11.805122 10.555167 5.825588 9.064314 11.298939 4.358589 4.334357 2.514126 2.511060 0.000000 2.642125 9.106060 3.172517 8.225342 6.188425 4.783266 6.815182 4.013783 6.267843 7.132829 4.566718 4.916661 6.976063 5.789180 9.206634 10.609658 11.637640 11.089459 12.962889 12.476395 2.159049 13.351021 1.103847 7.057592 8.186644 3.666424 4.823584 8.677281 7.929281 6.011508 11.461063 10.509731 13.776139 12.955081 14.418685 0.000000 2.632182 9.134314 3.179623 8.210640 6.179807 4.772476 6.806800 4.006582 6.264905 7.125983 4.552290 4.915654 6.967581 5.776413 9.202223 10.581607 11.694752 10.952981 12.999803 12.339505 2.159474 13.298837 1.103746 7.058872 8.185145 3.648156 4.827930 8.656154 7.923080 5.997510 11.594553 10.280644 13.865918 12.748764 14.359782 1.779088 0.000000 3.328508 9.360640 2.619883 8.830203 7.058270 5.718094 7.422682 4.633384 6.605452 8.178141 5.783435 5.182236 8.204672 7.102015 9.648382 11.111223 12.076571 11.686614 13.442958 13.096404 2.145859 13.916709 1.099279 7.215759 9.194292 4.967400 4.752739 9.420158 9.216236 7.426096 11.813937 11.148126 14.215510 13.628303 15.002505 1.801943 1.802376 0.000000 C19H15NO3 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 0 290.2081999999998 AuxInfo=1/0/N:23,22,19,20,13,14,17,18,10,11,9,12,21,16,5,6,7,8,15,4,3,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1,22.1/rA:38OO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;s5;s4s5;s1s6;s7;s5;s6;s8s9;s10;s11s13;s2s4;s15;s16;s16;s17;s18;s1s3;s19s20;s21;s9;s10;s11;s12;s4;s13;s14;s17;s18;s19;s20;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5646216 0.1138110 0.0956082 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= 14196 NPrTT= 73681 LenC2= 11564 LenP2D= 36512. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 2.11D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 244 244 244 244 244 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1011.76111831227 -1011.55357675461 0.207541557661 -1011.99997862162 -0.446401867006 -1012.09761314086 -0.097634519238 -1012.17043384821 -0.072820707352 -1012.17725758878 -0.006823740569 -1012.17874481931 -0.001487230532 -1012.17894923766 -0.000204418351 -1012.17898188970 -0.000032652038 -1012.17898658758 -0.000004697880 -1012.17907380109 -0.000087213509 -1012.17907382809 -0.000000027003 -1012.17907412423 -0.000000296135 -1012.17907426311 -0.000000138881 -1012.17907429410 -0.000000030995 -1012.17907429704 -0.000000002936 -1012.17907429711 -0.000000000068 -1012.17907429716 -0.000000000055 -1012.17907429715 0.000000000008 -1012.17907430 19 1.007217590069e+03 -5.752952977905e+03 2.036381003415e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=584754049. IVT= 224974 IEndB= 224974 NGot= 939524096 MDV= 363659708 LenX= 363659708 LenY= 363591667 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= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523452 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=584540529. 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= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.44D-14 1.00D-09 XBig12= 9.91D+02 2.36D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.44D-14 1.00D-09 XBig12= 2.56D+02 4.19D+00. 114 vectors produced by pass 2 Test12= 1.44D-14 1.00D-09 XBig12= 9.51D-01 9.54D-02. 114 vectors produced by pass 3 Test12= 1.44D-14 1.00D-09 XBig12= 5.59D-04 2.17D-03. 93 vectors produced by pass 4 Test12= 1.44D-14 1.00D-09 XBig12= 1.59D-07 2.66D-05. 16 vectors produced by pass 5 Test12= 1.44D-14 1.00D-09 XBig12= 1.56D-11 3.40D-07. 2 vectors produced by pass 6 Test12= 1.44D-14 1.00D-09 XBig12= 3.22D-15 4.67D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 567 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 249.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 391.635 -1.172 258.713 -4.698 9.762 98.483 653.784 -4.008 601.673 -13.679 29.777 159.394 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3478.700S Thu Feb 8 07:05:22 2018 -18.82341 -18.77315 -18.74334 -14.05058 -10.04546 -10.01358 -9.97437 -9.96147 -9.93505 -9.93301 -9.93095 -9.92876 -9.92395 -9.92392 -9.92334 -9.92042 -9.91972 -9.91808 -9.91634 -9.91580 -9.91443 -9.90932 -9.90487 -1.02136 -0.95700 -0.95218 -0.87323 -0.80331 -0.79193 -0.75689 -0.72556 -0.70111 -0.69238 -0.69072 -0.68526 -0.66099 -0.61352 -0.58698 -0.57454 -0.56724 -0.55995 -0.53848 -0.51695 -0.50471 -0.48569 -0.46425 -0.45281 -0.44610 -0.43729 -0.43022 -0.42072 -0.41825 -0.40558 -0.40067 -0.39463 -0.39309 -0.38992 -0.38623 -0.37735 -0.37198 -0.36712 -0.36098 -0.35682 -0.34988 -0.33493 -0.32949 -0.32494 -0.31510 -0.31363 -0.31324 -0.30392 -0.30268 -0.26394 -0.24384 -0.24126 -0.23932 -0.23604 -0.23254 -0.21087 -0.18570 -0.09036 -0.07200 -0.05613 -0.05393 -0.05098 -0.01419 0.01555 0.03551 0.04475 0.05490 0.08734 0.09365 0.09798 0.10274 0.11250 0.11932 0.12358 0.12669 0.13458 0.13637 0.14241 0.14871 0.15163 0.15271 0.15979 0.16522 0.16754 0.17685 0.18391 0.18880 0.19739 0.20170 0.20912 0.22113 0.22754 0.23589 0.23671 0.23896 0.24532 0.24935 0.25783 0.26095 0.26273 0.27546 0.27727 0.27875 0.27992 0.28370 0.29642 0.29890 0.31174 0.32001 0.32326 0.32580 0.32614 0.33991 0.34168 0.34525 0.34785 0.35154 0.35553 0.36053 0.36371 0.36389 0.37094 0.37400 0.38181 0.38746 0.38982 0.39066 0.39527 0.39994 0.40333 0.40821 0.40906 0.41423 0.41887 0.42514 0.43814 0.45132 0.45572 0.46960 0.47441 0.47896 0.48623 0.48943 0.49669 0.50873 0.52843 0.53703 0.54978 0.56511 0.57669 0.58584 0.59486 0.60581 0.61254 0.61439 0.62357 0.63361 0.63436 0.64262 0.65703 0.67079 0.68216 0.70398 0.70805 0.71354 0.73578 0.76374 0.77992 0.79179 0.80054 0.81219 0.82132 0.84671 0.85737 0.88659 0.90077 0.90770 0.91498 0.92676 0.93614 0.94228 0.95221 0.96858 0.97936 0.99285 1.00943 1.02155 1.03148 1.04409 1.04490 1.07964 1.08630 1.10499 1.12128 1.14149 1.15808 1.16293 1.18388 1.18919 1.20136 1.21548 1.24149 1.28907 1.29881 1.31298 1.32762 1.35523 1.41690 1.44770 1.47954 1.49424 1.64566 1.70518 1.74721 22.24713 22.30636 22.36550 22.47475 22.49033 22.53999 22.56465 22.57740 22.59471 22.59930 22.60924 22.65094 22.65368 22.66358 22.70621 22.71167 22.75864 22.76994 22.79393 31.50652 41.50460 41.51642 41.56007 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 O O O N C 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 -0.286472 -0.256541 -0.218619 -0.474555 0.212212 0.167234 0.325881 0.186862 -0.373509 -0.348623 -0.377770 -0.340179 -0.274091 -0.233563 0.130805 0.245404 -0.343398 -0.359573 -0.222887 -0.236907 0.259647 -0.226636 -0.753362 0.312347 0.193810 0.269732 0.301691 0.310176 0.229937 0.232788 0.274818 0.220113 0.234518 0.231246 0.234501 0.251822 0.251490 0.249652 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 N C C C C C C C C C C C C C C C C C C C -0.286472 -0.256541 -0.218619 -0.164379 0.212212 0.167234 0.325881 0.186862 -0.061162 -0.154813 -0.108038 -0.038489 -0.044154 -0.000774 0.130805 0.245404 -0.068580 -0.139460 0.011632 -0.005661 0.259647 0.007865 -0.000398 0.00000 2.66982027e-01 2.15393797e+00 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