Gaussian 09 GINC-KIMIK2031 CBGUSER 000264931 EM64L-G09RevD.01 5-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 272.2160999999998 0 1 AuxInfo=1/0/N:15,16,17,22,21,19,6,12,18,7,9,10,20,4,13,5,14,8,11,3,2,1/CRV:5.3,6.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:44ONNC3C3CCC3C3C3C3CC3C3CCCC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s2s5;;s5s8;s4;s3s8s10;s2s6;s8;s3s13;s9;s10;s2;s13;s14;s1s18;s19s20;s1;s6;s6;s7;s7;s12;s12;s3;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s19;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25146.inp" -scrdir="/scratch/" chk=000264931.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 000264931 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 16 14 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 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 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 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 0 1 1 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 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 R44 R45 R46 R47 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 8 8 8 9 10 10 12 12 13 13 14 15 15 15 16 16 16 17 17 17 18 18 19 19 20 21 22 22 22 20 22 7 12 17 11 14 29 5 6 10 7 9 12 23 24 25 26 9 11 13 15 11 16 27 28 14 18 19 30 31 32 33 34 35 36 37 38 20 39 21 40 21 41 42 43 44 1.3831 1.446 1.4999 1.4948 1.4942 1.408 1.417 0.9993 1.4196 1.5041 1.4013 1.5119 1.4053 1.5347 1.1141 1.1073 1.1157 1.1181 1.4049 1.4364 1.4529 1.4949 1.4093 1.4946 1.1108 1.111 1.4371 1.399 1.4026 1.0998 1.099 1.1021 1.1 1.1003 1.0954 1.1021 1.1018 1.0997 1.3941 1.0877 1.3866 1.0864 1.4195 1.0881 1.0977 1.0936 1.0937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 20 7 7 12 11 11 14 5 5 6 4 4 7 4 4 4 12 12 23 2 2 2 5 5 25 9 9 11 5 5 8 4 4 11 3 3 8 2 2 2 6 6 27 8 8 14 3 3 13 9 9 9 30 30 31 10 10 10 33 33 34 2 2 2 36 36 37 13 13 20 14 14 21 1 1 18 19 19 20 1 1 1 42 42 43 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 22 12 17 17 14 29 29 6 10 10 7 9 9 12 23 24 23 24 24 5 25 26 25 26 26 11 13 13 8 15 15 11 16 16 8 10 10 6 27 28 27 28 28 14 18 18 13 19 19 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 20 39 39 21 40 40 18 21 21 20 41 41 42 43 44 43 44 44 117.6816 111.1946 109.9476 110.6573 108.3579 126.0792 125.5628 119.113 121.5609 119.315 121.2649 121.1222 117.6128 112.2281 108.1388 111.4914 109.3937 108.989 106.4147 115.0327 112.2096 105.1785 108.2167 108.7269 107.121 119.4358 133.7493 106.8145 118.6237 120.8586 120.5177 116.9704 122.2329 120.7962 109.1068 128.6208 122.2723 107.624 108.5573 113.4405 109.7911 110.2509 107.1423 107.0868 133.5102 119.403 108.634 129.1618 122.2042 111.1861 111.3698 112.5302 107.8513 106.7812 106.848 111.0575 111.1087 113.2273 107.7099 107.0073 106.4314 108.7471 109.0247 115.1597 106.7772 108.3881 108.4259 117.5346 119.5846 122.8808 117.8886 121.1042 121.0072 125.3436 111.5322 123.1242 119.8453 121.476 118.6787 101.8146 110.3666 110.3649 110.9567 110.9484 111.9538 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D112 D113 D114 D115 D116 22 22 20 20 20 12 12 12 17 17 17 7 7 7 17 17 17 7 7 7 12 12 12 14 14 29 29 11 11 29 29 6 6 10 10 5 5 5 10 10 10 5 5 6 6 4 4 4 9 9 9 4 4 7 7 4 4 4 23 23 23 24 24 24 11 11 13 13 9 9 13 13 9 9 11 11 5 5 5 8 8 8 4 4 16 16 4 4 4 11 11 11 8 8 18 18 8 8 14 14 3 3 13 13 13 13 39 39 14 14 40 40 1 1 18 18 1 1 1 1 1 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 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 18 18 18 18 19 19 19 19 20 20 20 20 20 20 22 22 22 7 7 7 7 7 7 12 12 12 12 12 12 17 17 17 17 17 17 11 11 11 11 14 14 14 14 5 5 5 5 6 6 6 6 6 6 10 10 10 10 7 7 7 7 7 7 9 9 9 9 12 12 12 12 12 12 12 12 12 9 9 9 9 11 11 11 11 13 13 13 13 15 15 15 15 15 15 11 11 11 11 16 16 16 16 16 16 14 14 14 14 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 18 21 42 43 44 5 25 26 5 25 26 6 27 28 6 27 28 36 37 38 36 37 38 8 10 8 10 13 19 13 19 7 9 7 9 12 23 24 12 23 24 11 16 11 16 2 25 26 2 25 26 8 15 8 15 2 27 28 2 27 28 2 27 28 5 15 5 15 3 10 3 10 14 18 14 18 30 31 32 30 31 32 3 8 3 8 33 34 35 33 34 35 3 19 3 19 20 39 20 39 21 40 21 40 1 21 1 21 20 41 20 41 19 41 19 41 -0.2892 179.7377 -179.8937 62.2391 -62.0369 40.0193 -84.2679 159.6128 162.9247 38.6376 -77.4817 -64.9325 176.2908 57.3154 172.5711 53.7943 -65.181 174.8157 58.7461 -63.3503 -61.9632 -178.0329 59.8707 -0.0475 -179.9272 179.9962 0.1165 0.0263 179.9919 179.9829 -0.0515 -0.0549 -179.9237 178.7229 -1.1459 -25.4689 95.285 -148.0628 155.7255 -83.5206 33.1316 1.4106 -178.3543 -179.814 0.4211 -6.9025 119.4597 -124.5119 172.9708 -60.667 55.3614 0.1044 -179.9428 -179.7691 0.1837 57.2797 175.2623 -66.9208 -62.7472 55.2354 173.0523 -178.7214 -60.7388 57.0781 0.5741 -179.3789 -179.6994 0.3475 179.8433 -0.2678 0.0497 179.9386 -179.784 0.2414 -0.0329 179.9925 -60.1886 60.123 -179.9255 119.7634 -119.925 0.0265 179.1471 -0.7185 -1.0844 179.05 -66.4166 53.4541 173.1656 113.8273 -126.302 -6.5905 0.0046 -179.9639 179.9834 0.0149 179.9676 -0.0835 -0.0045 179.9444 -179.9691 0.0465 -0.0076 -179.992 -179.9829 -0.0128 0.0701 -179.9599 -0.0095 -179.9839 179.9749 0.0005 179.9942 -0.0307 0.0204 179.9955 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 258 264 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 44 44 44 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= 15576 NPrTT= 79134 LenC2= 13463 LenP2D= 42555. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 1.20D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 258 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00025 0.00151 0.00313 0.00439 0.00594 0.00819 0.01138 0.01204 0.01252 0.01468 0.01522 0.01581 0.01646 0.01686 0.01747 0.01817 0.01848 0.01886 0.01960 0.01995 0.02051 0.02099 0.02147 0.02162 0.02265 0.02332 0.03000 0.03231 0.04455 0.04583 0.05475 0.06056 0.06463 0.06836 0.07041 0.07081 0.07169 0.07278 0.07440 0.08338 0.08739 0.09347 0.09916 0.10119 0.10212 0.10573 0.12029 0.15410 0.15579 0.15904 0.15922 0.15954 0.15986 0.15999 0.16001 0.16004 0.16008 0.16017 0.16033 0.16047 0.16067 0.16160 0.16223 0.16520 0.17535 0.20062 0.22408 0.23629 0.23788 0.24142 0.24437 0.24505 0.24914 0.24969 0.25013 0.25035 0.25610 0.25893 0.28127 0.28661 0.30343 0.31504 0.31610 0.31812 0.32036 0.32151 0.32418 0.32487 0.32550 0.32857 0.32945 0.33169 0.33256 0.33474 0.33571 0.33637 0.33645 0.33744 0.33825 0.33871 0.33941 0.34168 0.34323 0.34389 0.34463 0.34774 0.35026 0.35210 0.35275 0.38060 0.39041 0.40312 0.41151 0.41520 0.41682 0.42214 0.42660 0.43267 0.44263 0.45103 0.46020 0.46531 0.47682 0.48272 0.49406 0.58543 RFO step: Lambda=-5.49669234D-09. 1 2 0.00023084 0.00000007 0.00000006 0.00000003 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 R44 R45 R46 R47 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 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 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 D112 D113 D114 D115 D116 2.66976 2.75993 2.79159 2.78836 2.78289 2.65587 2.65409 1.92012 2.70907 2.88252 2.68532 2.89229 2.68761 2.90290 2.09582 2.09262 2.12916 2.09219 2.68661 2.71357 2.76695 2.87337 2.66759 2.87278 2.08955 2.12074 2.71655 2.68691 2.66638 2.09308 2.07967 2.09114 2.09434 2.08624 2.08857 2.08726 2.08903 2.11835 2.66967 2.06243 2.65727 2.07002 2.69123 2.06745 2.07931 2.09498 2.09490 2.04525 1.94492 1.94670 1.98150 1.90946 2.18966 2.18391 2.09162 2.11705 2.07452 2.09630 2.11178 2.07504 1.96445 1.91271 1.92318 1.88997 1.90559 1.86499 1.99097 1.92977 1.87145 1.89744 1.91395 1.85538 2.08643 2.33208 1.86467 2.06520 2.13735 2.08059 2.04019 2.13178 2.11121 1.89382 2.24406 2.14527 1.90355 1.89693 1.95158 1.91888 1.91914 1.87344 1.86232 2.34355 2.07731 1.89449 2.25831 2.13039 1.93770 1.97433 1.92931 1.87720 1.86963 1.87115 1.95422 1.94809 1.95267 1.86829 1.87291 1.86240 1.91533 1.91486 1.97833 1.88498 1.88711 1.88068 2.07176 2.10326 2.10815 2.06257 2.12198 2.09863 2.16995 1.99409 2.11915 2.10517 2.11639 2.06162 1.83777 1.94586 1.94593 1.91250 1.91246 1.90805 -0.00091 3.14026 3.14114 1.06852 -1.06943 0.82142 -1.32340 2.94417 3.05597 0.91115 -1.10447 -1.16665 3.02461 0.95965 2.90081 0.80889 -1.25607 3.07612 1.00769 -1.09540 -0.99227 -3.06071 1.11939 -0.00435 -3.13632 3.11912 -0.01285 0.00135 -3.13930 -3.12219 0.02034 -0.02348 3.10589 3.11825 -0.03557 -0.31219 1.79201 -2.44372 2.82927 -1.34972 0.69773 0.02186 -3.12416 -3.11959 0.01757 -0.22075 1.94157 -2.31986 2.93281 -1.18805 0.83370 0.02671 -3.10524 -3.12696 0.02427 0.88854 2.96685 -1.25728 -1.22867 0.84964 2.90869 3.02999 -1.17488 0.88417 -0.00607 3.12620 3.13104 -0.01987 -3.13944 -0.00681 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0.00000 0.00002 0.00003 0.00001 -0.00004 -0.00003 -0.00001 0.00003 -0.00003 0.00002 0.00002 0.00003 0.00002 0.00005 -0.00004 -0.00004 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00004 -0.00004 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00005 -0.00001 -0.00004 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00002 0.00000 0.00002 -0.00001 0.00000 0.00003 -0.00002 -0.00002 0.00002 0.00000 0.00003 0.00002 0.00003 -0.00002 -0.00002 -0.00003 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00003 -0.00001 0.00058 0.00050 -0.00053 -0.00055 -0.00055 -0.00033 -0.00031 -0.00032 -0.00004 -0.00002 -0.00003 0.00014 0.00014 0.00013 -0.00014 -0.00014 -0.00015 -0.00011 -0.00011 -0.00010 0.00020 0.00020 0.00021 0.00014 0.00004 -0.00060 -0.00070 -0.00018 0.00000 0.00055 0.00073 0.00005 0.00006 0.00005 0.00007 -0.00023 -0.00029 -0.00026 -0.00023 -0.00029 -0.00026 -0.00003 -0.00009 -0.00003 -0.00009 0.00025 0.00027 0.00020 0.00024 0.00026 0.00019 -0.00004 0.00004 -0.00003 0.00005 0.00012 0.00013 0.00008 0.00017 0.00018 0.00013 0.00015 0.00016 0.00011 -0.00002 -0.00009 -0.00001 -0.00009 -0.00004 0.00005 -0.00005 0.00005 -0.00007 -0.00010 -0.00006 -0.00009 0.00010 0.00010 0.00007 0.00018 0.00018 0.00015 0.00009 -0.00003 0.00015 0.00003 -0.00063 -0.00063 -0.00063 -0.00069 -0.00070 -0.00069 0.00015 -0.00002 0.00017 0.00001 -0.00001 -0.00007 -0.00005 -0.00010 -0.00017 -0.00015 0.00003 0.00005 -0.00004 0.00004 0.00002 0.00009 -0.00005 -0.00002 -0.00006 -0.00004 0.00008 0.00006 0.00001 -0.00001 2.66976 2.75992 2.79153 2.78831 2.78282 2.65587 2.65410 1.92012 2.70909 2.88250 2.68527 2.89230 2.68759 2.90291 2.09581 2.09263 2.12916 2.09221 2.68662 2.71356 2.76694 2.87338 2.66762 2.87277 2.08956 2.12074 2.71656 2.68691 2.66638 2.09308 2.07967 2.09114 2.09435 2.08623 2.08856 2.08726 2.08904 2.11836 2.66967 2.06243 2.65727 2.07002 2.69123 2.06745 2.07932 2.09498 2.09490 2.04528 1.94504 1.94677 1.98161 1.90946 2.18967 2.18389 2.09160 2.11705 2.07454 2.09633 2.11179 2.07500 1.96443 1.91270 1.92321 1.88995 1.90561 1.86501 1.99100 1.92979 1.87150 1.89740 1.91391 1.85536 2.08642 2.33208 1.86468 2.06520 2.13735 2.08060 2.04019 2.13182 2.11117 1.89382 2.24405 2.14528 1.90356 1.89694 1.95163 1.91886 1.91910 1.87342 1.86232 2.34355 2.07731 1.89448 2.25831 2.13040 1.93772 1.97433 1.92929 1.87719 1.86966 1.87114 1.95422 1.94812 1.95265 1.86827 1.87292 1.86240 1.91535 1.91487 1.97836 1.88496 1.88709 1.88064 2.07176 2.10325 2.10816 2.06257 2.12198 2.09863 2.16996 1.99408 2.11915 2.10517 2.11639 2.06162 1.83778 1.94586 1.94594 1.91251 1.91243 1.90805 -0.00033 3.14076 3.14061 1.06797 -1.06998 0.82110 -1.32371 2.94384 3.05594 0.91113 -1.10450 -1.16651 3.02476 0.95978 2.90067 0.80875 -1.25622 3.07602 1.00758 -1.09549 -0.99207 -3.06051 1.11960 -0.00421 -3.13628 3.11852 -0.01355 0.00117 -3.13931 -3.12164 0.02107 -0.02343 3.10595 3.11831 -0.03550 -0.31242 1.79172 -2.44398 2.82903 -1.35001 0.69747 0.02183 -3.12425 -3.11962 0.01748 -0.22050 1.94184 -2.31966 2.93305 -1.18779 0.83389 0.02667 -3.10520 -3.12699 0.02433 0.88866 2.96699 -1.25720 -1.22850 0.84982 2.90882 3.03015 -1.17472 0.88428 -0.00609 3.12610 3.13103 -0.01996 -3.13948 -0.00675 0.00550 3.13822 3.14094 -0.00580 -0.00472 3.13173 -2.03431 0.07801 2.17646 1.11709 -3.05378 -0.95533 3.12978 -0.00106 -0.00738 -3.13822 -1.39065 0.70356 2.78919 1.74627 -2.44270 -0.35708 0.00225 -3.14036 -3.13513 0.00544 -3.14085 -0.00353 -0.00490 3.13242 3.13832 -0.00159 -0.00202 3.14125 -3.14092 0.00121 0.00496 -3.13610 -0.00182 -3.14089 3.13811 -0.00095 -3.13885 0.00029 0.00226 3.14140 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000003 0.001247 0.000231 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.963445e-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 R41 R42 R43 R44 R45 R46 R47 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 8 8 8 9 10 10 12 12 13 13 14 15 15 15 16 16 16 17 17 17 18 18 19 19 20 21 22 22 22 20 22 7 12 17 11 14 29 5 6 10 7 9 12 23 24 25 26 9 11 13 15 11 16 27 28 14 18 19 30 31 32 33 34 35 36 37 38 20 39 21 40 21 41 42 43 44 1.4128 1.4605 1.4772 1.4755 1.4726 1.4054 1.4045 1.0161 1.4336 1.5254 1.421 1.5305 1.4222 1.5361 1.1091 1.1074 1.1267 1.1071 1.4217 1.436 1.4642 1.5205 1.4116 1.5202 1.1057 1.1222 1.4375 1.4218 1.411 1.1076 1.1005 1.1066 1.1083 1.104 1.1052 1.1045 1.1055 1.121 1.4127 1.0914 1.4062 1.0954 1.4241 1.094 1.1003 1.1086 1.1086 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 20 7 7 12 11 11 14 5 5 6 4 4 7 4 4 4 12 12 23 2 2 2 5 5 25 9 9 11 5 5 8 4 4 11 3 3 8 2 2 2 6 6 27 8 8 14 3 3 13 9 9 9 30 30 31 10 10 10 33 33 34 2 2 2 36 36 37 13 13 20 14 14 21 1 1 18 19 19 20 1 1 1 42 42 43 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 22 12 17 17 14 29 29 6 10 10 7 9 9 12 23 24 23 24 24 5 25 26 25 26 26 11 13 13 8 15 15 11 16 16 8 10 10 6 27 28 27 28 28 14 18 18 13 19 19 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 20 39 39 21 40 40 18 21 21 20 41 41 42 43 44 43 44 44 117.1841 111.4355 111.5378 113.5318 109.4043 125.4582 125.1287 119.841 121.2978 118.8611 120.1092 120.9961 118.8911 112.5548 109.5904 110.1901 108.2875 109.1822 106.856 114.0743 110.5679 107.2263 108.7156 109.6612 106.3054 119.5434 133.6183 106.8379 118.3275 122.4611 119.2091 116.8942 122.1421 120.9632 108.5079 128.575 122.9148 109.0652 108.6862 111.8175 109.9435 109.9589 107.34 106.703 134.2754 119.0211 108.546 129.3914 122.0625 111.022 113.121 110.5416 107.5554 107.1222 107.209 111.9687 111.6175 111.8796 107.0451 107.3097 106.7077 109.7401 109.7132 113.35 108.0013 108.1236 107.7548 118.7033 120.508 120.7883 118.1767 121.5807 120.2425 124.329 114.2528 121.4181 120.6175 121.2601 118.1222 105.2962 111.4897 111.4935 109.578 109.576 109.3234 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D111 D112 D113 D114 D115 22 22 20 20 20 12 12 12 17 17 17 7 7 7 17 17 17 7 7 7 12 12 12 14 14 29 29 11 11 29 29 6 6 10 10 5 5 5 10 10 10 5 5 6 6 4 4 4 9 9 9 4 4 7 7 4 4 4 23 23 23 24 24 24 11 11 13 13 9 9 13 13 9 9 11 11 5 5 5 8 8 8 4 4 16 16 4 4 4 11 11 11 8 8 18 18 8 8 14 14 3 3 13 13 13 13 39 39 14 14 40 40 1 1 18 1 1 1 1 1 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 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 18 18 18 18 19 19 19 19 20 20 20 20 20 22 22 22 7 7 7 7 7 7 12 12 12 12 12 12 17 17 17 17 17 17 11 11 11 11 14 14 14 14 5 5 5 5 6 6 6 6 6 6 10 10 10 10 7 7 7 7 7 7 9 9 9 9 12 12 12 12 12 12 12 12 12 9 9 9 9 11 11 11 11 13 13 13 13 15 15 15 15 15 15 11 11 11 11 16 16 16 16 16 16 14 14 14 14 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 18 21 42 43 44 5 25 26 5 25 26 6 27 28 6 27 28 36 37 38 36 37 38 8 10 8 10 13 19 13 19 7 9 7 9 12 23 24 12 23 24 11 16 11 16 2 25 26 2 25 26 8 15 8 15 2 27 28 2 27 28 2 27 28 5 15 5 15 3 10 3 10 14 18 14 18 30 31 32 30 31 32 3 8 3 8 33 34 35 33 34 35 3 19 3 19 20 39 20 39 21 40 21 40 1 21 1 21 20 41 20 41 19 41 19 -0.052 179.9235 179.9741 61.2216 -61.2738 47.0641 -75.8251 168.6883 175.0945 52.2053 -63.2813 -66.844 173.2977 54.9841 166.2043 46.346 -71.9676 176.2488 57.7364 -62.7616 -56.853 -175.3655 64.1365 -0.2494 -179.6979 178.7123 -0.7362 0.0774 -179.8689 -178.8885 1.1652 -1.3452 177.9543 178.6628 -2.0377 -17.8871 102.6747 -140.0151 162.1051 -77.3331 39.9771 1.2527 -179.0012 -178.7393 1.0067 -12.6483 111.244 -132.9181 168.0376 -68.0702 47.7678 1.5305 -177.917 -179.1617 1.3909 50.9098 169.9882 -72.0366 -70.3979 48.6805 166.6557 173.6058 -67.3158 50.6594 -0.3479 179.118 179.3954 -1.1387 -179.8764 -0.39 0.3178 179.8042 179.9665 -0.3264 -0.2668 179.4403 -116.5629 4.4641 124.698 63.9943 -174.9787 -54.7448 179.318 -0.0591 -0.4313 -179.8083 -79.6424 40.3473 159.8447 100.0934 -139.9168 -20.4195 0.1202 -179.9287 -179.6399 0.3111 -179.957 -0.1985 -0.2778 179.4806 179.8222 -0.0822 -0.1177 179.9779 -179.9592 0.067 0.283 -179.6908 -0.102 -179.9582 179.8038 -0.0525 -179.8476 0.0131 0.1287 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.2160999999998 AuxInfo=1/0/N:15,16,17,22,21,19,6,12,18,7,9,10,20,4,13,5,14,8,11,3,2,1/CRV:5.3,6.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:44ONNC3C3CCC3C3C3C3CC3C3CCCC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s2s5;;s5s8;s4;s3s8s10;s2s6;s8;s3s13;s9;s10;s2;s13;s14;s1s18;s19s20;s1;s6;s6;s7;s7;s12;s12;s3;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s19;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.615223 0.000000 5.528646 6.526331 0.000000 7.872357 2.891116 3.750372 0.000000 7.214011 2.540608 4.175787 1.419554 0.000000 9.374494 2.445213 5.040262 1.504110 2.520940 0.000000 8.194392 1.499924 5.684615 2.555131 1.511890 2.936098 0.000000 5.061968 4.954339 2.317234 2.812047 2.416594 4.315752 3.787156 0.000000 5.827381 3.819000 3.635741 2.460085 1.405259 3.823185 2.496004 1.404872 0.000000 7.363877 4.288462 2.538834 1.401328 2.461957 2.507993 3.848542 2.492188 2.879459 0.000000 5.984773 5.122012 1.407997 2.396089 2.784048 3.781997 4.295842 1.436362 2.453608 1.409312 0.000000 9.997885 1.494816 6.225255 2.522750 2.842112 1.534733 2.470921 5.078511 4.224393 3.788596 4.883432 0.000000 3.698933 6.366611 2.318300 4.233165 3.836058 5.735352 5.118537 1.452859 2.628173 3.670975 2.319755 6.522653 0.000000 4.122942 7.172984 1.416964 4.641167 4.664188 6.067489 6.095564 2.324471 3.715949 3.668364 2.290623 7.090366 1.437147 0.000000 5.486579 4.365446 4.830349 3.832193 2.522771 5.041848 2.873319 2.518174 1.494874 4.374276 3.831597 5.111375 3.177589 4.539689 0.000000 8.428721 5.201679 3.058934 2.536052 3.843272 2.935297 5.090118 3.859162 4.373787 1.494563 2.525208 4.389421 4.827746 4.434240 5.868563 0.000000 10.584219 1.494224 7.912262 4.324043 3.814108 3.785949 2.451878 6.196134 4.940274 5.724187 6.505173 2.458272 7.555399 8.473096 5.147419 6.623319 0.000000 2.467268 7.199802 3.633315 5.419208 4.758242 6.917871 5.817931 2.620480 3.387548 5.020138 3.705133 7.541583 1.399034 2.448860 3.311291 6.222469 8.243764 0.000000 3.611981 8.566903 2.546576 6.035738 6.048411 7.444550 7.454896 3.667859 5.023098 5.002985 3.662827 8.486287 2.486166 1.402556 5.655705 5.590347 9.851545 2.871658 0.000000 1.383080 8.560639 4.148580 6.614283 6.084435 8.118045 7.199333 3.808993 4.743409 6.021198 4.629057 8.836013 2.388361 2.749139 4.691136 7.051679 9.630180 1.394145 2.428369 0.000000 2.317147 9.180278 3.752463 6.894170 6.646465 8.365634 7.928223 4.237489 5.432692 6.036435 4.636144 9.269240 2.817084 2.389414 5.708325 6.806710 10.367239 2.474193 1.386629 1.419535 0.000000 1.445996 9.474769 6.393878 8.134806 7.251552 9.604318 7.998295 5.412129 5.848844 7.866715 6.569561 10.033267 4.260440 5.059707 5.147044 9.087056 10.282536 2.864904 4.840856 2.421152 3.660583 0.000000 9.785053 2.705484 5.412471 2.132389 3.059558 1.114144 3.370721 4.781695 4.313117 2.959519 4.215616 2.175385 6.169007 6.460685 5.492261 3.202689 4.043816 7.348833 7.815061 8.530131 8.752868 10.022095 0.000000 9.871743 3.408822 5.141137 2.170007 3.395723 1.107335 3.935717 4.847678 4.584750 2.680440 4.054089 2.165078 6.191670 6.312203 5.890414 2.583776 4.605013 7.455197 7.634989 8.569082 8.667635 10.216455 1.778984 0.000000 8.142169 2.181683 6.103303 3.256840 2.141329 3.679821 1.115718 4.094715 2.773247 4.463602 4.764875 2.963729 5.309995 6.381901 2.800153 5.741304 2.585558 5.857026 7.694231 7.236464 8.059026 7.839323 4.304821 4.540159 0.000000 8.096223 2.092394 6.100814 3.293812 2.149747 3.738787 1.118098 4.076372 2.744875 4.483313 4.765620 3.371894 5.282428 6.365094 2.733567 5.763936 2.789529 5.816545 7.673910 7.197076 8.028532 7.784016 3.903544 4.810638 1.797071 0.000000 11.093999 2.127269 7.150102 3.475809 3.915824 2.178022 3.423277 6.142344 5.311273 4.644709 5.846835 1.110814 7.590200 8.095985 6.172359 4.989261 2.639549 8.633428 9.487762 9.920979 10.318721 11.131826 2.479173 2.505414 3.898926 4.192966 0.000000 9.895769 2.188612 6.271721 2.842312 3.057787 2.184044 2.756951 5.118718 4.296848 3.990302 4.974376 1.110986 6.505533 7.083059 5.126186 4.623283 2.805024 7.483823 8.450013 8.758246 9.201470 9.922443 3.099383 2.488574 2.844534 3.813034 1.787649 0.000000 6.239373 7.115775 0.999346 4.248567 4.913992 5.358656 6.422607 3.281971 4.544674 2.891084 2.153698 6.656925 3.281505 2.157221 5.800104 2.896818 8.534456 4.540639 2.896950 4.883938 4.243788 7.216925 5.678009 5.279020 6.886364 6.890357 7.495242 6.716807 0.000000 6.041652 4.234654 5.509008 4.189320 2.846958 5.245511 2.836673 3.246266 2.152310 4.874411 4.468555 5.242333 3.926325 5.259716 1.099772 6.340408 4.926010 3.998270 6.361243 5.334631 6.383840 5.586536 5.506854 6.212453 2.957351 2.272596 6.222488 5.442727 6.456477 0.000000 6.032325 4.306923 5.516445 4.191197 2.848981 5.248031 2.840551 3.248600 2.153991 4.884725 4.476592 5.034082 3.925609 5.263164 1.098985 6.358940 4.836501 3.991211 6.363367 5.328623 6.381960 5.574308 5.839651 6.056911 2.342341 2.878520 6.077361 4.860482 6.465591 1.777153 0.000000 4.443375 5.457357 4.789130 4.630330 3.450565 5.955646 3.969133 2.637587 2.170679 4.908045 4.069987 6.145098 2.744608 4.180748 1.102108 6.374611 6.243234 2.455126 5.097916 3.773106 4.924656 4.045569 6.398803 6.739897 3.855779 3.789138 7.221955 6.117341 5.787859 1.767492 1.767626 0.000000 9.049772 5.339814 3.739761 2.905184 4.240259 2.992276 5.361881 4.479109 4.890735 2.150606 3.215974 4.274069 5.470599 5.090705 6.362829 1.099995 6.652108 6.847157 6.216552 7.681652 7.433097 9.694383 3.484744 2.289139 5.881135 6.187697 4.779650 4.315701 3.528366 6.915823 6.689595 6.918160 0.000000 9.164086 5.126008 3.878094 2.823111 4.170909 2.825914 5.249058 4.525600 4.876632 2.151470 3.288615 4.348463 5.560184 5.223825 6.342737 1.100292 6.552025 6.934619 6.372632 7.797546 7.578048 9.782986 2.714546 2.510276 6.048425 5.827450 4.772524 4.812323 3.696332 6.647603 6.883506 6.927597 1.776790 0.000000 8.167892 6.225630 2.644236 3.455123 4.632711 4.018564 5.987403 4.092466 4.900272 2.173674 2.658981 5.471437 4.763846 4.057915 6.370609 1.095379 7.664481 6.152075 5.025878 6.786551 6.333196 8.980000 4.219428 3.662312 6.613178 6.595265 6.084342 5.666531 2.159754 6.889390 6.941066 6.715407 1.764851 1.758506 0.000000 11.591900 2.122681 8.608369 4.901042 4.640863 4.051217 3.402656 7.055947 5.867855 6.275572 7.209799 2.705088 8.454820 9.284243 6.185886 6.981771 1.102074 9.219263 10.678326 10.597434 11.271743 11.331475 4.149003 4.745537 3.651575 3.715110 2.410902 3.181196 9.149316 5.931690 5.923340 7.286364 6.950346 6.774016 8.055610 0.000000 10.510380 2.126051 8.319089 4.900386 4.155559 4.564085 2.672585 6.431268 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6.426467 5.862990 3.103451 5.589891 4.419979 5.502417 4.629587 6.184817 6.644120 3.918476 3.208871 6.967049 6.110593 6.052982 0.000000 6.480105 3.944631 5.774931 4.151459 2.723855 5.150297 2.509159 3.474223 2.199383 4.974211 4.665448 4.886219 4.268844 5.605194 1.100512 6.475592 4.502787 4.401492 6.757001 5.781846 6.817921 5.946342 5.702406 5.996255 2.370720 2.134196 5.876053 4.873726 6.731705 1.781365 0.000000 4.966755 5.260564 4.967245 4.535922 3.327143 5.821747 3.788874 2.811170 2.171937 4.906725 4.173324 5.872405 3.103425 4.486251 1.106582 6.395446 6.030575 2.977142 5.464234 4.290294 5.369769 4.531352 6.487464 6.470051 3.558231 3.720151 6.952346 5.697443 5.961414 1.781299 1.776584 0.000000 9.017485 5.550522 3.611772 3.049578 4.366776 3.212165 5.530042 4.457220 4.948870 2.190864 3.168443 4.563488 5.399937 4.956113 6.440697 1.108277 6.915469 6.801215 6.053683 7.621351 7.306210 9.659411 3.612994 2.554281 5.963658 6.398529 5.102658 4.648071 3.347557 7.056933 6.924169 6.768682 0.000000 9.380203 5.016131 4.011731 2.795869 4.185289 2.707639 5.229433 4.619190 4.946564 2.183212 3.385128 4.228972 5.687493 5.356904 6.449166 1.103988 6.404131 7.088853 6.519733 7.987951 7.748092 9.954715 2.532999 2.429091 5.955981 5.930033 4.624859 4.735752 3.827408 6.886062 6.864679 7.037300 1.778864 0.000000 8.277122 6.186929 2.698634 3.470205 4.657978 4.023728 6.011214 4.120234 4.934805 2.187421 2.693878 5.527325 4.800642 4.092632 6.423786 1.105225 7.642457 6.207187 5.062454 6.866392 6.388504 9.056375 4.084248 3.758267 6.640101 6.651798 6.124684 5.844473 2.213243 6.780199 7.086197 6.824728 1.782892 1.772534 0.000000 11.690281 2.118351 8.589118 4.872444 4.636492 4.020897 3.394489 7.070048 5.889366 6.256798 7.196809 2.702086 8.483338 9.286509 6.286403 6.963931 1.104529 9.292313 10.689643 10.685641 11.316993 11.401630 4.075352 4.749181 3.694305 3.659952 2.372246 3.233924 9.125731 6.861323 5.577923 7.089338 7.202224 6.561571 7.977085 0.000000 10.575453 2.118723 8.273627 4.863416 4.134313 4.552697 2.673252 6.421835 5.092315 6.254202 6.884845 3.412800 7.715736 8.722375 5.114594 7.278995 1.105468 8.303984 10.078814 9.709668 10.511537 10.127367 4.685220 5.489906 2.948961 2.440784 3.624328 3.858466 8.967328 5.562365 4.268860 5.953956 7.663508 7.046283 8.204377 1.787939 0.000000 10.855244 2.175740 8.285351 4.753184 4.177018 4.272401 2.775025 6.530251 5.241411 6.159178 6.889355 2.820453 7.870024 8.813906 5.390177 7.098740 1.120980 8.535626 10.189137 9.940162 10.686196 10.463172 4.741583 4.954079 2.509066 3.152466 3.012737 2.766968 8.930665 6.130470 4.561257 5.999326 7.223853 6.970526 8.125262 1.801910 1.798453 0.000000 2.777574 7.006107 4.495443 5.651817 4.739679 7.132923 5.598579 3.000027 3.318923 5.501214 4.308190 7.568049 2.188231 3.460454 2.733713 6.850309 7.956071 1.091392 3.968083 2.182974 3.464025 2.565094 7.628214 7.727304 5.655018 5.413218 8.651402 7.543629 5.467091 2.406139 3.714517 2.297168 7.373420 7.592469 6.917488 8.958603 7.813083 8.099785 0.000000 4.557103 9.271117 2.879985 6.619159 6.835044 7.948990 8.320235 4.518099 5.929138 5.416539 4.209540 9.133267 3.489834 2.193097 6.673605 5.723196 10.649670 3.972119 1.095407 3.452071 2.174588 5.865509 8.263703 8.003998 8.663901 8.592694 10.071575 9.191742 2.840019 6.622513 7.750593 6.499116 6.119610 6.634856 5.015405 11.375514 10.884793 10.958841 5.063436 0.000000 2.540781 10.306252 4.707004 8.020077 7.797904 9.496544 9.108966 5.362912 6.566145 7.093371 5.706324 10.450126 3.931364 3.423222 6.752876 7.777331 11.539747 3.445776 2.184239 2.166549 1.094050 3.998567 9.878815 9.736049 9.313255 9.162271 11.482335 10.445891 5.065192 6.481948 7.837510 6.348301 8.213365 8.685914 7.239211 12.409728 11.588215 11.770108 4.342087 2.525636 0.000000 2.047351 10.566122 7.443686 9.294749 8.388855 10.786895 9.128145 6.550283 6.971961 9.007635 7.692714 11.200300 5.368623 6.093991 6.157246 10.227918 11.380243 3.954552 5.726815 3.333948 4.429655 1.100325 11.259032 11.346283 9.070134 8.800329 12.284641 11.119247 8.243970 5.629062 6.918335 5.537029 10.721309 11.031632 10.090601 12.420219 11.096462 11.450890 3.658571 6.604227 4.464245 0.000000 2.132686 9.084783 6.415004 7.878555 6.922729 9.340086 7.623749 5.234475 5.526897 7.703708 6.462400 9.659658 4.223626 5.176248 4.675314 8.996617 9.880395 2.863888 5.145974 2.775898 4.095344 1.108616 9.915750 9.873686 7.456645 7.400613 10.754763 9.487750 7.294887 4.376537 5.421781 3.901081 9.403240 9.821325 9.002503 10.938246 9.679184 9.865462 2.359242 6.144830 4.502646 1.804787 0.000000 2.132700 9.022739 6.412623 7.880725 6.921773 9.348022 7.619681 5.236070 5.530330 7.702252 6.460265 9.751086 4.225170 5.175260 4.692262 8.993572 9.844527 2.865313 5.144586 2.776308 4.094859 1.108574 9.737065 10.003906 7.688825 7.205510 10.809720 9.786032 7.295514 3.999551 5.466411 4.299353 9.592740 9.696281 8.925849 10.857638 9.513083 10.018034 2.358102 6.142325 4.501646 1.804731 1.808676 0.000000 0.5668479 0.1531569 0.1215600 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 254 254 255 255 255 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 15576 NPrTT= 79134 LenC2= 13425 LenP2D= 42348. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 1.41D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 256 256 256 256 256 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -920.361530534039 -920.483382181222 -0.121851647183 -920.673894186936 -0.190512005715 -920.674578985838 -0.000684798901 -920.711104783468 -0.036525797630 -920.712174797111 -0.001070013643 -920.712238209246 -0.000063412135 -920.712261440656 -0.000023231410 -920.712364498608 -0.000103057952 -920.712364377653 0.000000120955 -920.712364968675 -0.000000591021 -920.712365054030 -0.000000085355 -920.712365093854 -0.000000039824 -920.712365095868 -0.000000002014 -920.712365095950 -0.000000000082 -920.712365095986 -0.000000000036 -920.712365095975 0.000000000011 -920.712365096 17 9.167540275709e+02 -5.643072951259e+03 2.055041687339e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=621353264. IVT= 230894 IEndB= 230894 NGot= 939524096 MDV= 327475513 LenX= 327475513 LenY= 327405376 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= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.48904237e-01 4.05598527e-02 3.40889443e-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 42 43 44 8 7 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 1 1 1 1 1 1 1 -0.012116517 -0.004691900 0.000300553 0.002172356 -0.004467146 0.018919972 -0.003800653 -0.026061495 -0.000276718 0.004309573 -0.004215809 0.000934081 0.005548683 0.000984866 -0.000580546 0.009461750 0.005605455 -0.001551431 0.008955649 -0.002315776 -0.013213098 -0.002911364 0.011283308 0.000428323 -0.004304167 0.001050323 0.000417749 -0.015542682 -0.000167422 -0.000046231 -0.001154144 0.001799028 -0.000079616 0.002120533 0.000287419 -0.013951240 0.008237812 0.014372576 -0.000167895 0.012991002 0.003998235 -0.000396416 -0.007724689 -0.009520935 -0.000574531 0.004720377 0.007581875 -0.000612131 -0.001137110 0.006755224 -0.018317898 -0.001731439 -0.007255408 -0.000023240 0.006473110 0.009394511 -0.000082262 -0.011570175 0.007963553 0.000420677 -0.000963417 -0.002455826 -0.000005002 -0.013548757 0.004086614 0.000409423 0.003175736 -0.001348435 0.003384971 -0.001112923 -0.000204692 0.000078040 0.002566941 -0.002610540 0.002630003 -0.000264477 -0.000270526 0.006355600 -0.002481846 -0.001952201 -0.000655041 -0.002303801 -0.002177590 0.004491601 -0.000391725 0.015108593 0.000206840 0.002721475 -0.004118564 -0.002791869 0.003225662 -0.004341197 0.002958863 0.007453366 -0.000254862 -0.000226466 0.003168584 0.003202535 0.002920190 0.003371481 0.001905100 -0.001531768 -0.004780019 0.002644572 -0.000287382 0.002014973 0.001113162 0.000480758 -0.001437045 -0.002563538 -0.000542435 -0.003024792 -0.001112118 0.010609839 -0.006796227 -0.001477432 0.000286108 -0.002284014 0.005823302 0.000095018 -0.003591774 -0.000913050 0.000088646 0.001504784 -0.008332864 -0.000115191 0.005565468 -0.006136437 0.005416163 0.005214444 -0.005994485 -0.005805010 0.026061495 0.006169536 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -920.724851628774 -920.724859234551 -0.000007605777 -920.724859237387 -0.000000002836 -920.724859242038 -0.000000004651 -920.724859243765 -0.000000001728 -920.724859244139 -0.000000000374 -920.724859244151 -0.000000000012 -920.724859244 7 9.160514656033e+02 -5.616133850626e+03 2.041967672563e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=621353264. IVT= 230894 IEndB= 230894 NGot= 939524096 MDV= 327475513 LenX= 327475513 LenY= 327405376 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= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.779268 -14.029327 -13.983953 -9.949519 -9.942442 -9.931891 -9.929091 -9.915744 -9.914127 -9.907702 -9.903491 -9.903364 -9.902503 -9.902438 -9.900163 -9.896498 -9.896025 -9.895541 -9.895033 -9.894247 -9.890803 -9.886620 -0.953731 -0.888217 -0.840085 -0.768160 -0.760298 -0.721576 -0.697402 -0.687365 -0.667396 -0.656291 -0.650974 -0.625442 -0.621029 -0.587228 -0.581312 -0.549412 -0.546703 -0.527385 -0.508666 -0.490857 -0.470932 -0.456971 -0.439453 -0.434513 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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 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 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 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S 1.13233 0.85936 0.94446 0.90424 1.13949 0.96824 1.32069 0.36372 0.15111 0.48561 1.15938 0.83089 0.83130 0.73905 0.89448 0.92426 1.19733 0.05166 0.06953 0.37793 1.15907 0.83117 0.81761 0.74258 0.96343 0.98836 1.18227 0.14208 0.16740 0.47673 1.17436 0.81378 0.74603 0.46881 0.89609 0.90940 0.77921 -0.08303 -0.12062 0.21005 1.17432 0.81377 0.74249 0.46746 0.90202 0.89336 0.80220 -0.03147 -0.04733 0.23420 1.17423 0.81412 0.72239 0.64959 0.86879 0.89694 0.91908 0.11152 0.15642 0.20455 1.17430 0.81408 0.72645 0.68171 0.81097 0.90430 0.92727 0.08302 0.18248 0.20203 1.17424 0.81375 0.74162 0.48603 0.90186 0.90819 0.83094 -0.12837 0.00099 0.23309 1.17434 0.81382 0.74510 0.45006 0.91744 0.89209 0.78020 -0.09978 -0.10217 0.21391 1.17428 0.81388 0.74049 0.42562 0.90534 0.89149 0.81708 -0.10730 -0.10771 0.22491 1.17432 0.81376 0.75644 0.35277 0.88694 0.88450 0.82424 -0.00937 0.12296 0.21691 1.17434 0.81417 0.72969 0.64233 0.92199 0.82092 0.88597 0.18532 0.03823 0.20258 1.17428 0.81375 0.74366 0.48081 0.90947 0.90448 0.81107 -0.12111 -0.13074 0.22739 1.17431 0.81388 0.75694 0.33339 0.88670 0.87969 0.83094 -0.07829 0.01310 0.20880 1.17417 0.81426 0.71926 0.75048 0.93371 0.88392 0.91929 0.27275 0.18288 0.23574 1.17418 0.81429 0.72084 0.73145 0.92871 0.88018 0.92309 0.25687 0.17330 0.24416 1.17429 0.81430 0.73515 0.68279 0.87600 0.86723 0.93270 0.16517 0.16053 0.21830 1.17426 0.81394 0.73803 0.58503 0.89903 0.93830 0.81231 0.06506 0.18696 0.29861 1.17431 0.81413 0.74319 0.53866 0.90533 0.93483 0.79627 0.02862 0.16212 0.26455 1.17444 0.81394 0.76789 0.34387 0.84710 0.85863 0.82644 0.00752 -0.13091 0.20991 1.17434 0.81411 0.74787 0.56551 0.94153 0.89485 0.78774 0.13257 0.03627 0.25193 1.17435 0.81432 0.74765 0.68444 0.96645 0.70765 0.96130 0.22347 0.07013 0.18845 0.51041 0.25672 0.51393 0.27644 0.50803 0.31212 0.51605 0.25102 0.51688 0.26864 0.51071 0.30122 0.49478 0.20818 0.50848 0.25560 0.51505 0.23311 0.50964 0.25310 0.50753 0.25156 0.51057 0.24393 0.51451 0.27648 0.51374 0.25735 0.51318 0.26382 0.50854 0.30678 0.51781 0.22864 0.51532 0.25300 0.51181 0.24108 0.51341 0.24460 0.51203 0.27161 0.51201 0.27118 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 42 43 44 O N 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 H H H H H H H -0.269262 -0.075810 -0.470707 0.205906 0.048961 -0.517629 -0.506627 0.037661 0.214989 0.221911 -0.023461 -0.415524 0.186939 0.180531 -0.886459 -0.847071 -0.626463 -0.511529 -0.362010 0.281173 -0.346713 -0.538212 0.232879 0.209629 0.179854 0.232929 0.214474 0.188073 0.297039 0.235920 0.251841 0.237263 0.240905 0.245500 0.209014 0.228916 0.223001 0.184680 0.253548 0.231674 0.247104 0.241989 0.216362 0.216811 0.00000 7.20537205e-01 6.72556003e-02 3.08603298e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.8314 0.1709 0.7844 1.9997 -130.0039 -104.6622 -137.5320 2.6788 3.4741 -0.5299 -5.9379 19.4039 -13.4660 2.6788 3.4741 -0.5299 53.1112 34.1008 -1.8377 -51.2821 -6.5719 12.0641 -9.4881 3.8351 -4.1434 0.5323 -8775.1656 -2340.5732 -211.7812 -39.3114 35.9599 6.7075 18.2898 -0.2088 10.6252 -1613.9324 -1591.8567 -469.2974 -4.8995 -12.4333 1.6650 0 -920.7248592 7.777E-9 6.127E-6 -4.4146551,14.4263029,-10.0116479,1.9915947,2.5829225,-0.3939764 C01 [X(C19H22N2O1)] 0.7205372 0.0672556 0.3086033 @ 0.000006065 -0.000003843 -0.000011407 0.000001649 0.000001549 0.000025455 -0.000000308 0.000002006 -0.000023734 -0.000007229 0.000012205 -0.000001021 0.000001009 0.000005660 0.000000688 -0.000006746 0.000008089 0.000003559 0.000017672 -0.000000121 -0.000010523 0.000000388 -0.000000947 0.000001732 -0.000003398 0.000000329 -0.000000839 0.000009571 -0.000006498 -0.000006844 -0.000002165 -0.000001813 0.000009674 -0.000003464 -0.000015110 -0.000017172 0.000000315 0.000000542 0.000002007 -0.000004309 -0.000003391 0.000018768 -0.000001568 -0.000003672 -0.000005085 -0.000003597 0.000000796 0.000007264 -0.000010441 0.000017559 -0.000010783 0.000000417 -0.000003468 -0.000003168 -0.000003001 -0.000004717 -0.000001495 -0.000002710 -0.000005026 0.000007762 0.000003161 -0.000000932 0.000001928 -0.000002440 -0.000001620 0.000006077 -0.000002362 0.000000298 0.000000015 -0.000001349 0.000004698 0.000000860 -0.000001025 0.000000829 -0.000001933 -0.000002888 0.000001540 -0.000003540 0.000001032 0.000004184 0.000000802 -0.000000148 0.000004720 0.000001733 -0.000003995 -0.000003191 0.000015767 0.000003048 -0.000000862 -0.000001870 0.000002077 0.000001415 -0.000002859 0.000002071 0.000001111 0.000000685 -0.000001225 0.000000508 0.000005098 -0.000002452 0.000001962 0.000003462 0.000003135 -0.000001906 0.000002597 0.000002034 0.000002550 -0.000002051 0.000002465 0.000002174 -0.000003094 0.000003043 -0.000000509 -0.000002127 0.000004716 0.000000074 -0.000004045 -0.000001861 -0.000003078 0.000003550 -0.000000845 -0.000003870 0.000002784 0.000002136 -0.000004356 -0.000001963 0.000003594 -0.000002548 -0.000003892 -0.000000072 -0.000003318 -0.000002819 272.2160999999998 AuxInfo=1/0/N:15,16,17,22,21,19,6,12,18,7,9,10,20,4,13,5,14,8,11,3,2,1/CRV:5.3,6.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:44ONNC3C3CCC3C3C3C3CC3C3CCCC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s2s5;;s5s8;s4;s3s8s10;s2s6;s8;s3s13;s9;s10;s2;s13;s14;s1s18;s19s20;s1;s6;s6;s7;s7;s12;s12;s3;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s19;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000264931 EM64L-G09RevD.01 5-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C19H22N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 272.2160999999998 0 1 AuxInfo=1/0/N:15,16,17,22,21,19,6,12,18,7,9,10,20,4,13,5,14,8,11,3,2,1/CRV:5.3,6.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:44ONNC3C3CCC3C3C3C3CC3C3CCCC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s2s5;;s5s8;s4;s3s8s10;s2s6;s8;s3s13;s9;s10;s2;s13;s14;s1s18;s19s20;s1;s6;s6;s7;s7;s12;s12;s3;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s19;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24431.inp" -scrdir="/scratch/" chk=000264931-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 000264931 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 16 14 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 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 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 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 0 1 1 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 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| 0.000087 0.000025 0.173963 0.025785 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.018753e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1737.3898887105 264 616 264 79 79 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 44 44 44 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 0 0 0 272.2160999999998 AuxInfo=1/0/N:15,16,17,22,21,19,6,12,18,7,9,10,20,4,13,5,14,8,11,3,2,1/CRV:5.3,6.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:44ONNC3C3CCC3C3C3C3CC3C3CCCC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s2s5;;s5s8;s4;s3s8s10;s2s6;s8;s3s13;s9;s10;s2;s13;s14;s1s18;s19s20;s1;s6;s6;s7;s7;s12;s12;s3;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s19;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.689775 0.000000 5.597423 6.511049 0.000000 7.970700 2.868537 3.766612 0.000000 7.305916 2.523764 4.192856 1.433577 0.000000 9.494639 2.453107 5.069094 1.525364 2.560876 0.000000 8.319958 1.477247 5.721629 2.568859 1.530531 2.960543 0.000000 5.137379 4.956541 2.306176 2.835376 2.441888 4.360485 3.841881 0.000000 5.902037 3.822256 3.643513 2.485519 1.422221 3.875128 2.543349 1.421695 0.000000 7.448600 4.281284 2.538116 1.421008 2.488157 2.537420 3.883659 2.501525 2.904514 0.000000 6.065198 5.110564 1.405423 2.413857 2.804613 3.814326 4.335054 1.435961 2.469100 1.411628 0.000000 10.130558 1.475539 6.282707 2.546373 2.863276 1.536146 2.439807 5.135139 4.267945 3.842433 4.937866 0.000000 3.767242 6.380830 2.307257 4.267308 3.872475 5.789257 5.188106 1.464209 2.652770 3.686700 2.328940 6.594201 0.000000 4.205448 7.170783 1.404482 4.664022 4.692343 6.103837 6.151610 2.328162 3.736085 3.670348 2.293330 7.154142 1.437538 0.000000 5.510066 4.435391 4.836979 3.894512 2.579937 5.139255 2.978516 2.538314 1.520523 4.424627 3.858061 5.195221 3.185106 4.549197 0.000000 8.528827 5.213965 3.076931 2.574659 3.893359 2.966554 5.142197 3.891038 4.424590 1.520208 2.551837 4.457304 4.859830 4.446859 5.944483 0.000000 10.708323 1.472640 7.932351 4.322321 3.824231 3.784054 2.438896 6.238606 4.978676 5.741006 6.527495 2.465971 7.614868 8.513829 5.254049 6.648832 0.000000 2.498572 7.249995 3.640819 5.482437 4.823138 7.004017 5.921596 2.659383 3.437592 5.062893 3.738496 7.643235 1.421849 2.464011 3.328174 6.278986 8.343675 0.000000 3.693625 8.573591 2.545330 6.066143 6.085860 7.486546 7.522269 3.680908 5.052249 5.010350 3.673239 8.559980 2.492165 1.410989 5.668035 5.601005 9.904008 2.876739 0.000000 1.412775 8.628253 4.185557 6.699057 6.170292 8.223128 7.321915 3.870759 4.814305 6.085087 4.687906 8.960826 2.438627 2.797806 4.724146 7.125282 9.748413 1.412729 2.458725 0.000000 2.382648 9.212805 3.768845 6.947507 6.703873 8.434537 8.019785 4.269635 5.477906 6.067681 4.667032 9.365434 2.838161 2.417010 5.725226 6.843702 10.449413 2.474172 1.406168 1.424140 0.000000 1.460492 9.513947 6.432761 8.194708 7.302219 9.688287 8.083702 5.453194 5.882867 7.918026 6.616087 10.121145 4.300311 5.116264 5.127646 9.158726 10.371663 2.879756 4.907704 2.452398 3.721529 0.000000 9.945182 2.768936 5.418191 2.165914 3.165947 1.109057 3.493448 4.859239 4.431797 2.956821 4.240403 2.158456 6.250180 6.495337 5.684734 3.146654 4.029364 7.476224 7.850308 8.666000 8.831903 10.164202 0.000000 9.948116 3.407584 5.169032 2.172318 3.387638 1.107368 3.904928 4.853564 4.583575 2.715270 4.074483 2.168840 6.207791 6.328089 5.917118 2.661553 4.614588 7.493958 7.657384 8.632122 8.706284 10.248442 1.780031 0.000000 8.383923 2.149698 6.167793 3.233291 2.172242 3.609295 1.126703 4.208994 2.889470 4.477082 4.824184 2.847613 5.459495 6.496858 3.016621 5.746529 2.654066 6.067499 7.828998 7.463807 8.238725 8.055803 4.338750 4.371899 0.000000 8.160850 2.092062 6.150769 3.355850 2.169918 3.844557 1.107140 4.116197 2.757058 4.560980 4.820661 3.368848 5.325590 6.414579 2.763985 5.878802 2.682282 5.871481 7.730918 7.273572 8.091944 7.793648 4.159568 4.866966 1.787641 0.000000 11.213368 2.108397 7.198467 3.491512 3.927706 2.177421 3.385889 6.186656 5.343925 4.690355 5.890801 1.105743 7.648768 8.147429 6.247787 5.052100 2.610211 8.721643 9.548674 10.032304 10.401639 11.206087 2.420221 2.553673 3.776978 4.186497 0.000000 10.085131 2.160439 6.409282 2.907243 3.095356 2.189998 2.692431 5.228633 4.365482 4.109483 5.098802 1.122245 6.637636 7.222633 5.205952 4.760068 2.861967 7.638886 8.604059 8.944545 9.371420 10.053993 3.086018 2.453615 2.650792 3.740711 1.794935 0.000000 6.319704 7.104139 1.016083 4.266595 4.939561 5.381594 6.464627 3.286102 4.566231 2.888306 2.159736 6.715943 3.285965 2.155762 5.824127 2.895541 8.555094 4.560089 2.896294 4.927639 4.263972 7.271998 5.657057 5.311964 6.940393 6.959499 7.545992 6.860055 0.000000 5.087494 5.067202 5.055897 4.528349 3.287459 5.802566 3.690755 2.881735 2.178782 4.933919 4.232617 5.955049 3.217992 4.599250 1.107612 6.426468 5.862989 3.103451 5.589890 4.419979 5.502416 4.629587 6.184817 6.644120 3.918475 3.208871 6.967049 6.110593 6.052982 0.000000 6.480105 3.944631 5.774931 4.151459 2.723855 5.150297 2.509159 3.474224 2.199383 4.974212 4.665448 4.886219 4.268845 5.605195 1.100513 6.475592 4.502786 4.401492 6.757002 5.781846 6.817921 5.946342 5.702406 5.996255 2.370719 2.134196 5.876053 4.873726 6.731706 1.781366 0.000000 4.966755 5.260563 4.967245 4.535922 3.327144 5.821747 3.788873 2.811171 2.171937 4.906726 4.173324 5.872404 3.103426 4.486251 1.106582 6.395446 6.030574 2.977143 5.464235 4.290294 5.369770 4.531352 6.487463 6.470050 3.558231 3.720152 6.952346 5.697444 5.961415 1.781298 1.776584 0.000000 9.017484 5.550523 3.611772 3.049579 4.366777 3.212165 5.530042 4.457220 4.948870 2.190864 3.168443 4.563488 5.399937 4.956114 6.440697 1.108277 6.915469 6.801214 6.053683 7.621352 7.306210 9.659411 3.612995 2.554282 5.963658 6.398529 5.102659 4.648072 3.347557 7.056934 6.924170 6.768682 0.000000 9.380202 5.016131 4.011731 2.795869 4.185289 2.707639 5.229433 4.619189 4.946564 2.183211 3.385128 4.228972 5.687493 5.356904 6.449166 1.103988 6.404131 7.088852 6.519733 7.987951 7.748092 9.954715 2.532999 2.429091 5.955981 5.930033 4.624860 4.735752 3.827407 6.886062 6.864679 7.037300 1.778865 0.000000 8.277122 6.186929 2.698634 3.470205 4.657979 4.023728 6.011214 4.120233 4.934806 2.187421 2.693877 5.527325 4.800642 4.092632 6.423786 1.105226 7.642457 6.207186 5.062454 6.866391 6.388504 9.056374 4.084248 3.758267 6.640101 6.651798 6.124685 5.844474 2.213243 6.780199 7.086198 6.824728 1.782893 1.772534 0.000000 11.690281 2.118352 8.589117 4.872444 4.636492 4.020897 3.394489 7.070048 5.889366 6.256797 7.196809 2.702086 8.483338 9.286510 6.286404 6.963931 1.104529 9.292314 10.689643 10.685641 11.316993 11.401630 4.075352 4.749180 3.694305 3.659951 2.372245 3.233924 9.125730 6.861323 5.577923 7.089338 7.202224 6.561571 7.977085 0.000000 10.575453 2.118723 8.273627 4.863416 4.134312 4.552697 2.673252 6.421834 5.092315 6.254201 6.884844 3.412800 7.715737 8.722375 5.114594 7.278995 1.105468 8.303984 10.078814 9.709668 10.511537 10.127367 4.685220 5.489906 2.948962 2.440784 3.624328 3.858466 8.967327 5.562365 4.268860 5.953956 7.663509 7.046283 8.204377 1.787940 0.000000 10.855245 2.175740 8.285351 4.753184 4.177018 4.272401 2.775025 6.530251 5.241411 6.159178 6.889355 2.820453 7.870025 8.813907 5.390178 7.098740 1.120981 8.535626 10.189138 9.940162 10.686196 10.463172 4.741583 4.954079 2.509067 3.152466 3.012737 2.766969 8.930665 6.130470 4.561256 5.999326 7.223854 6.970526 8.125263 1.801910 1.798454 0.000000 2.777574 7.006107 4.495443 5.651817 4.739679 7.132924 5.598580 3.000028 3.318923 5.501214 4.308190 7.568049 2.188232 3.460453 2.733713 6.850309 7.956071 1.091392 3.968084 2.182974 3.464025 2.565093 7.628214 7.727304 5.655018 5.413219 8.651402 7.543630 5.467091 2.406139 3.714518 2.297168 7.373421 7.592469 6.917488 8.958604 7.813084 8.099786 0.000000 4.557102 9.271117 2.879985 6.619160 6.835045 7.948990 8.320235 4.518100 5.929139 5.416540 4.209541 9.133267 3.489834 2.193097 6.673605 5.723196 10.649670 3.972118 1.095407 3.452071 2.174588 5.865508 8.263704 8.003998 8.663901 8.592695 10.071576 9.191743 2.840020 6.622513 7.750594 6.499117 6.119610 6.634856 5.015405 11.375514 10.884794 10.958841 5.063436 0.000000 2.540781 10.306251 4.707003 8.020077 7.797904 9.496544 9.108966 5.362912 6.566144 7.093371 5.706324 10.450125 3.931363 3.423221 6.752876 7.777331 11.539746 3.445775 2.184238 2.166549 1.094050 3.998567 9.878814 9.736048 9.313254 9.162271 11.482335 10.445891 5.065192 6.481948 7.837510 6.348301 8.213365 8.685913 7.239211 12.409727 11.588214 11.770108 4.342086 2.525636 0.000000 2.047351 10.566122 7.443685 9.294749 8.388855 10.786895 9.128145 6.550284 6.971961 9.007635 7.692714 11.200300 5.368623 6.093991 6.157246 10.227919 11.380243 3.954552 5.726814 3.333948 4.429655 1.100326 11.259032 11.346283 9.070134 8.800330 12.284641 11.119247 8.243970 5.629062 6.918336 5.537029 10.721309 11.031631 10.090601 12.420219 11.096462 11.450891 3.658571 6.604226 4.464245 0.000000 2.132686 9.084782 6.415004 7.878555 6.922729 9.340085 7.623749 5.234475 5.526896 7.703708 6.462400 9.659657 4.223626 5.176247 4.675313 8.996617 9.880395 2.863888 5.145974 2.775898 4.095344 1.108616 9.915749 9.873685 7.456645 7.400613 10.754762 9.487750 7.294886 4.376537 5.421781 3.901081 9.403240 9.821324 9.002502 10.938246 9.679184 9.865462 2.359241 6.144829 4.502646 1.804787 0.000000 2.132700 9.022739 6.412623 7.880726 6.921774 9.348023 7.619681 5.236071 5.530330 7.702253 6.460266 9.751086 4.225170 5.175260 4.692262 8.993573 9.844527 2.865314 5.144586 2.776308 4.094859 1.108574 9.737065 10.003906 7.688825 7.205511 10.809721 9.786033 7.295515 3.999551 5.466411 4.299354 9.592741 9.696281 8.925850 10.857639 9.513083 10.018034 2.358102 6.142325 4.501646 1.804730 1.808675 0.000000 C19H22N2O 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 0 0 0 272.2160999999998 AuxInfo=1/0/N:15,16,17,22,21,19,6,12,18,7,9,10,20,4,13,5,14,8,11,3,2,1/CRV:5.3,6.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:44ONNC3C3CCC3C3C3C3CC3C3CCCC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s2s5;;s5s8;s4;s3s8s10;s2s6;s8;s3s13;s9;s10;s2;s13;s14;s1s18;s19s20;s1;s6;s6;s7;s7;s12;s12;s3;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s19;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5668480 0.1531569 0.1215600 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= 15576 NPrTT= 79134 LenC2= 13425 LenP2D= 42348. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 1.41D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 256 256 256 256 256 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -920.391898501466 -920.506394654701 -0.114496153235 -920.692328744180 -0.185934089479 -920.695176988936 -0.002848244756 -920.723349193907 -0.028172204971 -920.724690995257 -0.001341801350 -920.724743641163 -0.000052645906 -920.724761770318 -0.000018129155 -920.724832402620 -0.000070632302 -920.724832496248 -0.000000093628 -920.724832809084 -0.000000312836 -920.724832910371 -0.000000101287 -920.724832932640 -0.000000022269 -920.724832933716 -0.000000001076 -920.724832933836 -0.000000000120 -920.724832933868 -0.000000000033 -920.724832934 16 9.160515977192e+02 -5.616134101021e+03 2.041967781658e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=621353704. IVT= 231334 IEndB= 231334 NGot= 939524096 MDV= 327475073 LenX= 327475073 LenY= 327404936 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= 34980 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= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 939523388 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=621135319. 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= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.46D-14 1.00D-09 XBig12= 8.11D+02 1.88D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.46D-14 1.00D-09 XBig12= 1.88D+02 2.00D+00. 132 vectors produced by pass 2 Test12= 1.46D-14 1.00D-09 XBig12= 8.91D-01 8.29D-02. 132 vectors produced by pass 3 Test12= 1.46D-14 1.00D-09 XBig12= 3.92D-04 1.52D-03. 82 vectors produced by pass 4 Test12= 1.46D-14 1.00D-09 XBig12= 5.67D-08 1.39D-05. 10 vectors produced by pass 5 Test12= 1.46D-14 1.00D-09 XBig12= 5.20D-12 1.70D-07. 2 vectors produced by pass 6 Test12= 1.46D-14 1.00D-09 XBig12= 6.67D-15 1.00D-08. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 622 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 241.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 360.686 5.533 244.859 0.906 -0.057 117.918 625.872 10.055 477.799 -1.160 -1.114 200.869 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4578S Mon Mar 5 20:37:16 2018 -18.77927 -14.02933 -13.98395 -9.94952 -9.94244 -9.93189 -9.92909 -9.91574 -9.91413 -9.90770 -9.90349 -9.90336 -9.90250 -9.90244 -9.90016 -9.89650 -9.89602 -9.89554 -9.89503 -9.89425 -9.89080 -9.88662 -0.95373 -0.88822 -0.84008 -0.76816 -0.76030 -0.72158 -0.69740 -0.68736 -0.66739 -0.65629 -0.65097 -0.62544 -0.62103 -0.58723 -0.58131 -0.54941 -0.54670 -0.52738 -0.50867 -0.49086 -0.47093 -0.45697 -0.43945 -0.43451 -0.42231 -0.40991 -0.40558 -0.40276 -0.39715 -0.38747 -0.38351 -0.37993 -0.37067 -0.36736 -0.36301 -0.35914 -0.35773 -0.35202 -0.34868 -0.34509 -0.33474 -0.32859 -0.32165 -0.31746 -0.31258 -0.30892 -0.29965 -0.28065 -0.27828 -0.27137 -0.26763 -0.24985 -0.23090 -0.19672 -0.17771 -0.16078 -0.15421 -0.04731 -0.01581 0.00810 0.01406 0.04824 0.05358 0.07580 0.08143 0.09251 0.09603 0.10285 0.10919 0.11075 0.11196 0.12404 0.12755 0.13126 0.13362 0.13690 0.14331 0.15095 0.15185 0.15669 0.16417 0.16903 0.17148 0.17467 0.17743 0.18002 0.18393 0.18580 0.18986 0.19736 0.20322 0.20698 0.21351 0.21858 0.22219 0.22891 0.23503 0.24012 0.24058 0.24503 0.25184 0.25547 0.25970 0.26776 0.27448 0.28274 0.28718 0.29539 0.29763 0.30106 0.30510 0.31439 0.32032 0.32448 0.32743 0.33539 0.33858 0.34425 0.35326 0.35940 0.36226 0.36537 0.37096 0.37410 0.37796 0.38616 0.39034 0.39366 0.39959 0.40335 0.41209 0.41554 0.42088 0.42784 0.43272 0.44068 0.44989 0.45730 0.46156 0.46444 0.48190 0.49431 0.50217 0.50682 0.50862 0.51418 0.52203 0.54129 0.55272 0.55534 0.56570 0.57749 0.58668 0.61004 0.61296 0.62715 0.64216 0.65371 0.65998 0.66287 0.68366 0.69082 0.70747 0.74671 0.75231 0.77108 0.79009 0.79886 0.80885 0.81953 0.84287 0.85478 0.86794 0.88111 0.89096 0.90802 0.92341 0.93584 0.94195 0.96247 0.97353 0.97948 0.99788 1.00206 1.02168 1.03323 1.04176 1.05562 1.06504 1.06958 1.07679 1.09195 1.09470 1.09911 1.11107 1.11803 1.14087 1.14912 1.15095 1.16845 1.16877 1.18477 1.19160 1.20748 1.21575 1.23054 1.24898 1.26971 1.27479 1.29799 1.32523 1.34469 1.36141 1.40583 1.41569 1.47716 1.51704 1.52195 1.60268 1.81291 22.31313 22.47100 22.52211 22.55339 22.57672 22.59108 22.59716 22.61025 22.63300 22.64070 22.65469 22.66276 22.69386 22.70990 22.73567 22.76037 22.80385 22.83053 22.89265 31.53882 31.55339 41.57492 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 42 43 44 O N 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 H H H H H H H -0.269265 -0.075818 -0.470706 0.205932 0.049021 -0.517654 -0.506629 0.037629 0.215089 0.221784 -0.023461 -0.415471 0.186891 0.180555 -0.886434 -0.847038 -0.626462 -0.511406 -0.362019 0.281127 -0.346709 -0.538205 0.232877 0.209624 0.179844 0.232922 0.214468 0.188057 0.297037 0.235907 0.251831 0.237247 0.240891 0.245491 0.209001 0.228917 0.222998 0.184674 0.253528 0.231674 0.247103 0.241992 0.216358 0.216808 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 O N N C C C C C C C C C C C C C C C C C C C -0.269265 -0.075818 -0.173669 0.205932 0.049021 -0.075153 -0.093863 0.037629 0.215089 0.221784 -0.023461 -0.012945 0.186891 0.180555 -0.161449 -0.151655 0.010126 -0.257878 -0.130344 0.281127 -0.099606 0.136953 0.00000 7.22309927e-01 4.65411431e-02 3.08357360e-01 3.60686266e+02 5.53314571e+00 2.44858646e+02 9.05835106e-01 -5.69136256e-02 1.17918068e+02 -4.1401 -0.0006 -0.0003 0.0009 2.8107 4.4136 37.9258 43.8168 50.0845 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 37.3949 43.7968 50.0737 88.1764 101.7068 114.9125 119.5584 134.4158 168.2690 187.6656 193.4857 205.4278 232.2272 240.9358 254.3439 254.5391 281.9892 299.7365 328.3565 343.0477 350.0368 370.7008 382.8737 399.6701 413.6274 435.5593 454.6390 460.4112 483.5941 512.9280 534.0580 559.4288 576.6454 615.4450 629.1331 650.9156 654.8272 683.2284 741.8038 745.4490 783.8911 793.1600 806.9369 810.4833 855.9160 867.0513 892.0140 932.6033 955.1818 968.1675 984.1722 1000.2673 1010.8837 1020.7306 1027.6135 1039.0363 1045.7749 1061.0468 1080.1454 1106.1165 1114.1615 1115.5337 1122.1465 1135.2945 1152.2082 1159.8712 1194.7432 1200.4726 1212.2222 1231.1048 1265.0606 1269.4833 1289.2828 1293.6569 1320.0433 1332.4334 1341.6539 1348.0977 1371.5569 1383.6501 1397.1024 1399.5023 1406.7788 1418.3374 1428.5109 1433.1942 1443.4583 1456.3663 1460.2021 1463.7085 1463.9021 1464.5959 1472.7274 1476.2683 1477.8288 1479.8213 1482.6894 1486.7483 1490.5308 1502.7751 1591.1442 1591.9513 1623.6757 1632.2310 2774.9109 2830.9016 2850.6439 2948.6986 2964.8833 2966.1185 2970.8480 2992.7866 3014.6737 3020.5618 3030.1734 3031.8611 3040.3182 3044.2433 3071.4371 3074.3059 3102.1020 3117.1850 3135.0436 3170.0266 3185.6762 3621.1714 1.3025 2.4715 3.3732 3.2792 4.0867 2.8030 2.8676 2.3940 1.3625 2.5895 2.1586 2.3722 1.9067 2.5758 1.4106 1.6232 5.1001 2.5969 2.1857 3.3825 3.3041 4.4322 3.3732 5.8213 4.6742 2.0669 1.9415 2.3074 3.5853 4.5673 3.6160 4.1291 3.7171 3.7987 4.0014 4.7198 5.4545 3.8987 4.0033 4.1361 3.4310 4.0053 1.5793 3.3115 1.7117 3.3796 2.5749 1.3395 3.8754 2.4885 1.7536 4.0793 2.6125 1.9249 1.5995 1.5846 1.7830 2.0116 1.8247 2.0124 1.2614 1.4049 2.2578 1.9186 1.6656 1.6936 1.6662 2.2858 1.5446 1.7358 1.9504 2.0471 1.7090 1.6887 2.3331 3.7346 2.3942 1.8547 1.5813 4.0020 1.5106 1.2148 2.5682 2.8040 1.2010 1.5017 1.1235 1.8081 1.1172 1.3405 1.0600 1.1682 2.0499 1.1988 1.1100 1.1669 1.0655 1.2038 1.4384 1.8287 8.7898 7.1745 6.6916 7.9372 1.0713 1.0685 1.0593 1.0334 1.0550 1.0457 1.0404 1.0843 1.0718 1.0977 1.0892 1.1034 1.0970 1.0944 1.0978 1.1008 1.0945 1.0985 1.0893 1.0952 1.0899 1.0797 0.0011 0.0028 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