Gaussian 09 GINC-KIMIK2073 CBGUSER 000213718 EM64L-G09RevD.01 16-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 257.63029999999986 0 1 AuxInfo=1/0/N:15,13,14,10,11,17,19,5,6,16,8,7,12,18,9,4,1,3,2/E:(2,3)(4,5)(8,9)/CRV:6.3,7.3,10.3,12.3,13.3,14.3,15.3,19.1/rA:39ClO1NCCCC3CC3CCC3CCCC3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;;s2s3s4;s8;s8;s8;s10;s11;s13s14;s7;s7;s1s12s16;s12s17;s5;s5;s6;s6;s8;s10;s10;s11;s11;s13;s13;s14;s14;s15;s15;s16;s17;s19;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8585.inp" -scrdir="/scratch/" chk=000213718.chk nprocshared=4 mem=3GB #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 000213718 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 35 16 14 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 34.9688527 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 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 3 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 3 3 3 4 4 4 4 5 5 5 6 6 7 7 8 8 8 8 10 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 16 16 17 17 19 18 9 9 38 39 5 6 7 9 6 20 21 22 23 16 17 10 11 12 24 13 25 26 14 27 28 18 19 15 29 30 15 31 32 33 34 18 35 19 36 37 1.7298 1.2189 1.3927 1.0086 1.0047 1.5295 1.5293 1.4894 1.5168 1.5074 1.0882 1.0936 1.0899 1.0892 1.4007 1.4035 1.5432 1.5451 1.5128 1.122 1.5348 1.1056 1.1073 1.534 1.1061 1.1069 1.4041 1.4052 1.5352 1.1071 1.106 1.5351 1.1062 1.1073 1.1069 1.1058 1.396 1.0902 1.3949 1.0911 1.0923 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 38 5 5 6 6 7 4 4 6 6 20 4 4 5 5 22 4 4 16 10 10 10 11 11 12 2 2 3 8 8 8 13 13 25 8 8 8 14 14 27 8 8 18 10 10 10 15 15 29 11 11 11 15 15 31 13 13 13 14 14 33 7 7 18 7 7 19 1 1 12 12 12 17 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 38 39 39 7 9 7 9 9 20 21 20 21 21 22 23 22 23 23 16 17 17 11 12 24 12 24 24 3 4 4 13 25 26 25 26 26 14 27 28 27 28 28 18 19 19 15 29 30 29 30 30 15 31 32 31 32 32 14 33 34 33 34 34 18 35 35 19 36 36 12 16 16 17 37 37 119.5685 122.9992 116.5856 119.5022 116.3708 120.8426 116.8575 113.708 119.0491 118.0428 120.1253 119.7475 111.0926 119.074 119.0033 119.7007 119.7886 110.7536 120.7099 119.753 119.5335 110.4267 112.8735 106.7196 109.2481 108.3108 109.133 120.0154 124.101 115.8573 110.5826 109.8742 110.3661 110.1098 109.447 106.3747 110.86 109.8413 109.7327 110.0642 109.966 106.2724 121.1242 121.8708 116.991 111.2304 109.9287 109.7798 109.799 109.9628 106.0068 111.4862 109.7373 109.7704 109.9311 109.7767 105.9904 111.2416 109.7484 109.9511 109.7302 109.9434 106.0953 119.0405 120.5571 120.3991 120.2896 119.6535 120.0568 120.1321 117.147 122.7191 121.414 119.383 119.2027 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 38 38 39 39 7 7 9 9 7 7 9 9 5 5 6 6 9 9 5 5 6 6 7 7 20 20 21 21 4 4 17 17 4 4 16 16 11 11 11 12 12 12 24 24 24 10 10 10 12 12 12 24 24 24 10 10 11 11 24 24 8 8 8 25 25 25 26 26 26 8 8 8 27 27 27 28 28 28 8 8 19 19 8 8 18 18 10 10 10 29 29 29 30 30 30 11 11 11 31 31 31 32 32 32 7 7 35 35 7 7 36 36 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 9 9 9 9 5 5 5 5 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 6 6 6 6 16 16 16 16 17 17 17 17 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 18 18 18 18 19 19 19 19 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 2 4 2 4 20 21 20 21 22 23 22 23 16 17 16 17 16 17 2 3 2 3 2 3 22 23 22 23 18 35 18 35 19 36 19 36 13 25 26 13 25 26 13 25 26 14 27 28 14 27 28 14 27 28 18 19 18 19 18 19 15 29 30 15 29 30 15 29 30 15 31 32 15 31 32 15 31 32 1 16 1 16 17 37 17 37 14 33 34 14 33 34 14 33 34 13 33 34 13 33 34 13 33 34 1 12 1 12 12 37 12 37 -4.8638 176.926 -173.9615 7.8282 0.1456 -139.5201 142.91 3.2443 142.2231 1.7064 -3.6002 -144.117 -114.5579 66.13 -45.0669 135.6209 101.748 -77.5641 -14.6602 163.4682 -81.559 96.5695 130.2277 -51.6438 -142.8918 -0.0873 1.2867 144.0912 -179.0258 1.6346 0.2879 -179.0517 178.9982 -1.1154 -0.3221 179.5643 -57.1571 -178.9109 64.0917 -179.7672 58.479 -58.5185 60.3543 -61.3995 -178.397 56.6427 -65.2149 178.304 -178.6501 59.4923 -56.9888 -59.8838 178.2586 61.7775 -152.3668 29.0344 84.3668 -94.232 -33.8865 147.5147 56.732 -65.0966 178.6659 178.3469 56.5183 -59.7191 -65.0594 173.1119 56.8745 -55.6495 -177.6851 66.2133 66.0775 -55.9581 -172.0597 -177.1738 60.7906 -55.311 -0.4 -179.9078 178.2647 -1.2432 179.8485 0.0474 1.1946 -178.6065 -55.509 66.1176 -177.543 66.395 -171.9784 -55.639 -177.3366 -55.71 60.6294 54.9792 -66.658 177.0177 176.9028 55.2656 -61.0587 -66.8799 171.4828 55.1585 -179.0014 0.5203 0.3393 179.8609 -0.4466 179.3549 179.6675 -0.531 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 234 234 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12561 NPrTT= 62586 LenC2= 10987 LenP2D= 34958. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 4.65D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 234 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00141 0.00263 0.00478 0.00486 0.00540 0.00593 0.01420 0.01614 0.01737 0.01800 0.01819 0.01880 0.02007 0.02078 0.02085 0.02096 0.02101 0.02114 0.02131 0.02145 0.02220 0.02936 0.03114 0.03561 0.03688 0.03751 0.03818 0.03901 0.04047 0.04127 0.04757 0.04808 0.04873 0.05157 0.05496 0.05628 0.06046 0.06506 0.07977 0.08019 0.08066 0.08083 0.08148 0.08276 0.08555 0.09355 0.10327 0.12034 0.12041 0.12741 0.14069 0.15256 0.15954 0.15999 0.16003 0.16028 0.16069 0.16192 0.17214 0.17846 0.18928 0.21275 0.21603 0.22454 0.23558 0.23908 0.24348 0.25002 0.25126 0.25497 0.26516 0.26904 0.27093 0.27428 0.27766 0.28634 0.28737 0.29098 0.29430 0.30463 0.31236 0.31456 0.32216 0.32890 0.32917 0.32935 0.32940 0.32983 0.33010 0.33029 0.33045 0.33059 0.33087 0.33805 0.34422 0.34683 0.34702 0.34845 0.34910 0.34961 0.35128 0.41637 0.41895 0.45267 0.45436 0.45479 0.46328 0.46544 0.46896 0.49182 0.90108 RFO step: Lambda=-1.40687015D-08. 1 2 0.00084104 0.00000030 0.00000019 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 3.47565 2.39905 2.61285 1.92594 1.92522 2.92548 2.92613 2.84739 2.88116 2.87712 2.06712 2.06562 2.06572 2.06731 2.68052 2.67986 2.93033 2.95108 2.88235 2.09697 2.92411 2.09296 2.09686 2.92327 2.09698 2.09006 2.67992 2.68796 2.92426 2.09721 2.09241 2.92388 2.09242 2.09698 2.09766 2.09223 2.65725 2.06820 2.66490 2.07088 2.06847 2.06288 2.12555 2.09473 2.08265 1.98610 2.08520 1.98543 2.06129 2.04055 2.02496 2.06343 2.04327 2.03132 2.02598 2.04079 2.04376 2.06425 2.02991 2.10283 2.11849 2.06119 1.91671 1.99706 1.87398 1.93078 1.86087 1.87818 2.12907 2.12343 2.03068 1.93436 1.92220 1.92059 1.92691 1.88982 1.86856 1.93931 1.89654 1.91539 1.91794 1.92429 1.86883 2.13618 2.13269 2.01355 1.94250 1.90719 1.91753 1.90767 1.92352 1.86367 1.94885 1.91643 1.90190 1.92447 1.90709 1.86294 1.94118 1.90453 1.92338 1.90546 1.92342 1.86408 2.09021 2.09398 2.09896 2.10895 2.07945 2.09476 2.09031 2.03461 2.15827 2.13417 2.07043 2.07857 0.00438 -3.13600 3.13843 -0.00196 -0.00247 -2.50469 2.56237 0.06015 2.50896 0.00749 -0.05901 -2.56047 -2.18650 0.99527 -0.98718 2.19460 1.55630 -1.54511 0.55489 -2.58790 -0.57953 2.56087 3.12728 -0.01551 -2.56868 0.00021 0.00087 2.56976 -3.10952 0.04023 -0.00681 -3.14025 3.10670 -0.04237 0.00436 3.13847 -1.00608 3.13968 1.08370 3.09382 0.95640 -1.09958 1.01066 -1.12677 3.10044 0.99131 -1.12093 3.12410 -3.07099 1.09996 -0.93820 -1.03372 3.13722 1.09906 -2.64576 0.53975 1.46158 -1.63610 -0.56495 2.62055 0.99870 -1.10978 3.13411 3.13338 1.02490 -1.01439 -1.10942 3.06529 1.02600 -0.96697 -3.10713 1.14132 1.13264 -1.00751 -3.04225 -3.09458 1.04844 -0.98629 0.03601 -3.10598 3.13648 -0.00552 3.10339 -0.04183 0.00283 3.14080 -0.95978 1.14334 -3.09823 1.14841 -3.03165 -0.99004 -3.09173 -0.98860 1.05301 0.94587 -1.15672 3.08429 3.08142 0.97884 -1.06334 -1.15940 3.02121 0.97903 -3.13425 0.00773 -0.00084 3.14115 -0.00248 -3.14044 -3.13653 0.00870 -0.00001 -0.00003 0.00003 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00002 -0.00001 0.00000 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 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00009 0.00016 -0.00007 0.00001 -0.00007 0.00002 -0.00003 0.00007 -0.00001 0.00000 0.00015 0.00001 -0.00012 0.00001 -0.00005 0.00007 0.00001 -0.00004 0.00009 -0.00008 -0.00001 -0.00002 -0.00006 -0.00001 0.00007 0.00007 -0.00004 -0.00003 0.00011 -0.00008 0.00001 0.00000 -0.00002 -0.00001 0.00002 0.00000 0.00003 -0.00001 0.00004 -0.00002 -0.00002 -0.00002 -0.00002 0.00003 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00003 0.00000 -0.00001 0.00003 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00004 -0.00003 0.00003 -0.00003 0.00000 0.00002 -0.00004 0.00002 -0.00002 0.00002 0.00000 -0.00004 0.00017 -0.00012 0.00008 -0.00021 0.00002 -0.00019 0.00004 -0.00006 0.00006 -0.00018 -0.00006 0.00013 0.00018 0.00005 0.00011 0.00015 0.00020 -0.00038 -0.00058 -0.00028 -0.00048 -0.00038 -0.00058 -0.00006 -0.00002 -0.00001 0.00004 0.00005 0.00000 -0.00001 -0.00005 0.00005 0.00000 0.00010 0.00005 0.00000 0.00001 0.00002 -0.00002 -0.00001 0.00000 0.00007 0.00008 0.00009 0.00001 0.00003 0.00003 -0.00004 -0.00002 -0.00002 -0.00001 0.00001 0.00001 -0.00115 -0.00125 -0.00113 -0.00123 -0.00123 -0.00132 -0.00001 -0.00003 -0.00001 -0.00001 -0.00004 -0.00001 -0.00001 -0.00003 -0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00006 -0.00005 -0.00003 -0.00012 -0.00001 -0.00003 0.00008 0.00010 0.00006 0.00002 -0.00002 0.00003 0.00004 0.00002 0.00006 0.00007 0.00004 0.00002 0.00003 0.00001 -0.00004 -0.00004 -0.00003 -0.00006 -0.00006 -0.00004 -0.00008 -0.00009 -0.00007 0.00002 -0.00008 0.00007 -0.00004 -0.00010 -0.00006 -0.00006 -0.00002 3.47567 2.39897 2.61293 1.92595 1.92522 2.92555 2.92621 2.84735 2.88108 2.87703 2.06713 2.06564 2.06572 2.06732 2.68050 2.67988 2.93034 2.95102 2.88236 2.09699 2.92410 2.09297 2.09686 2.92326 2.09698 2.09006 2.67991 2.68798 2.92426 2.09721 2.09241 2.92386 2.09243 2.09698 2.09767 2.09223 2.65727 2.06819 2.66489 2.07088 2.06846 2.06279 2.12571 2.09466 2.08266 1.98603 2.08522 1.98540 2.06136 2.04054 2.02496 2.06359 2.04328 2.03121 2.02599 2.04075 2.04383 2.06425 2.02987 2.10292 2.11841 2.06118 1.91669 1.99700 1.87397 1.93085 1.86094 1.87814 2.12904 2.12354 2.03060 1.93437 1.92220 1.92058 1.92690 1.88984 1.86856 1.93934 1.89653 1.91544 1.91791 1.92427 1.86881 2.13616 2.13273 2.01354 1.94251 1.90720 1.91753 1.90768 1.92351 1.86364 1.94885 1.91641 1.90193 1.92447 1.90710 1.86292 1.94118 1.90454 1.92339 1.90546 1.92343 1.86406 2.09020 2.09402 2.09893 2.10898 2.07942 2.09476 2.09033 2.03457 2.15829 2.13416 2.07045 2.07857 0.00435 -3.13584 3.13830 -0.00188 -0.00268 -2.50467 2.56218 0.06019 2.50890 0.00755 -0.05919 -2.56053 -2.18637 0.99545 -0.98712 2.19471 1.55645 -1.54491 0.55451 -2.58848 -0.57980 2.56039 3.12691 -0.01609 -2.56874 0.00019 0.00086 2.56979 -3.10947 0.04023 -0.00682 -3.14030 3.10674 -0.04237 0.00446 3.13852 -1.00608 3.13969 1.08373 3.09380 0.95638 -1.09958 1.01073 -1.12669 3.10053 0.99132 -1.12090 3.12413 -3.07102 1.09994 -0.93822 -1.03373 3.13723 1.09907 -2.64691 0.53850 1.46045 -1.63733 -0.56618 2.61923 0.99869 -1.10981 3.13410 3.13337 1.02487 -1.01440 -1.10942 3.06526 1.02599 -0.96698 -3.10712 1.14134 1.13263 -1.00752 -3.04223 -3.09465 1.04839 -0.98633 0.03589 -3.10599 3.13644 -0.00544 3.10349 -0.04176 0.00284 3.14078 -0.95975 1.14338 -3.09822 1.14847 -3.03158 -0.99000 -3.09171 -0.98858 1.05301 0.94583 -1.15676 3.08427 3.08136 0.97877 -1.06339 -1.15947 3.02112 0.97896 -3.13422 0.00765 -0.00076 3.14111 -0.00258 -3.14050 -3.13658 0.00868 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000031 0.000005 0.003386 0.000841 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.753119e-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 1 2 3 3 3 4 4 4 4 5 5 5 6 6 7 7 8 8 8 8 10 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 16 16 17 17 19 18 9 9 38 39 5 6 7 9 6 20 21 22 23 16 17 10 11 12 24 13 25 26 14 27 28 18 19 15 29 30 15 31 32 33 34 18 35 19 36 37 1.8392 1.2695 1.3827 1.0192 1.0188 1.5481 1.5484 1.5068 1.5246 1.5225 1.0939 1.0931 1.0931 1.094 1.4185 1.4181 1.5507 1.5616 1.5253 1.1097 1.5474 1.1075 1.1096 1.5469 1.1097 1.106 1.4182 1.4224 1.5475 1.1098 1.1073 1.5472 1.1073 1.1097 1.11 1.1072 1.4062 1.0944 1.4102 1.0959 1.0946 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 38 5 5 6 6 7 4 4 6 6 20 4 4 5 5 22 4 4 16 10 10 10 11 11 12 2 2 3 8 8 8 13 13 25 8 8 8 14 14 27 8 8 18 10 10 10 15 15 29 11 11 11 15 15 31 13 13 13 14 14 33 7 7 18 7 7 19 1 1 12 12 12 17 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 38 39 39 7 9 7 9 9 20 21 20 21 21 22 23 22 23 23 16 17 17 11 12 24 12 24 24 3 4 4 13 25 26 25 26 26 14 27 28 27 28 28 18 19 19 15 29 30 29 30 30 15 31 32 31 32 32 14 33 34 33 34 34 18 35 35 19 36 36 12 16 16 17 37 37 118.1945 121.785 120.0192 119.3272 113.7953 119.4732 113.7568 118.1034 116.9149 116.0214 118.226 117.0707 116.3863 116.0798 116.9288 117.0987 118.2727 116.3053 120.4833 121.3807 118.0974 109.8196 114.4233 107.3712 110.6255 106.62 107.6119 121.9867 121.6637 116.3495 110.8308 110.1342 110.0418 110.4038 108.2787 107.0607 111.1144 108.6638 109.744 109.8897 110.2539 107.0761 122.3942 122.1942 115.3679 111.297 109.2737 109.8662 109.3016 110.2097 106.7803 111.6609 109.8031 108.971 110.2639 109.2683 106.7387 111.2214 109.1217 110.2016 109.1746 110.204 106.804 119.7605 119.9763 120.2615 120.8341 119.1437 120.0209 119.7658 116.5746 123.6596 122.2791 118.627 119.0936 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 38 38 39 39 7 7 9 9 7 7 9 9 5 5 6 6 9 9 5 5 6 6 7 7 20 20 21 21 4 4 17 17 4 4 16 16 11 11 11 12 12 12 24 24 24 10 10 10 12 12 12 24 24 24 10 10 11 11 24 24 8 8 8 25 25 25 26 26 26 8 8 8 27 27 27 28 28 28 8 8 19 19 8 8 18 18 10 10 10 29 29 29 30 30 30 11 11 11 31 31 31 32 32 32 7 7 35 35 7 7 36 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 9 9 9 9 5 5 5 5 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 6 6 6 6 16 16 16 16 17 17 17 17 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 18 18 18 18 19 19 19 19 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 2 4 2 4 20 21 20 21 22 23 22 23 16 17 16 17 16 17 2 3 2 3 2 3 22 23 22 23 18 35 18 35 19 36 19 36 13 25 26 13 25 26 13 25 26 14 27 28 14 27 28 14 27 28 18 19 18 19 18 19 15 29 30 15 29 30 15 29 30 15 31 32 15 31 32 15 31 32 1 16 1 16 17 37 17 37 14 33 34 14 33 34 14 33 34 13 33 34 13 33 34 13 33 34 1 12 1 12 12 37 12 0.2512 -179.6797 179.8185 -0.1124 -0.1416 -143.5081 146.8129 3.4464 143.7527 0.4293 -3.3809 -146.7043 -125.2772 57.025 -56.5611 125.7411 89.1695 -88.5283 31.7931 -148.2757 -33.2044 146.7268 179.1801 -0.8887 -147.1743 0.0119 0.05 147.2362 -178.1624 2.305 -0.3904 -179.9229 178.0008 -2.4278 0.2498 179.8212 -57.6443 179.8904 62.0917 177.2628 54.7976 -63.0011 57.9063 -64.559 177.6423 56.7978 -64.2245 178.9975 -175.9545 63.0232 -53.7548 -59.228 179.7497 62.9717 -151.5906 30.9254 83.7424 -93.7416 -32.3693 150.1467 57.2212 -63.5856 179.5714 179.5295 58.7227 -58.1203 -63.5649 175.6283 58.7854 -55.4033 -178.0253 65.3929 64.8958 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= 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 257.63029999999986 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10.950629 9.825136 3.754167 2.520958 2.493545 4.216209 5.034372 1.779659 0.000000 5.275221 11.063013 9.637364 8.730753 9.295663 9.246991 7.296646 3.523404 9.854833 3.982132 2.186230 4.717211 3.515059 1.107262 2.192425 6.684063 6.783332 5.432478 5.556013 8.697228 10.313054 10.240435 8.609815 3.770401 5.040380 4.176670 2.510237 2.529042 3.852337 4.357727 0.000000 4.270587 10.623750 8.965849 8.444990 9.283265 9.084473 6.967820 2.837669 9.380200 3.409923 2.177255 4.204945 2.843968 1.109673 2.181400 6.150368 6.597098 4.772697 5.331714 8.872681 10.293942 9.996465 8.520091 2.569368 4.256799 4.061620 3.097007 2.494566 2.679609 3.852983 1.779087 0.000000 6.303481 10.953957 9.359489 8.772626 9.313147 9.614634 7.324148 3.428519 9.731373 2.835658 2.849154 4.675452 2.179944 2.180453 1.110035 7.083809 6.397338 5.876493 5.042863 8.685325 10.196607 10.649426 9.220910 4.014314 3.837503 2.632673 2.688642 3.855562 3.093485 2.498346 2.496277 3.092985 0.000000 6.454802 11.963597 10.202549 9.829594 10.550196 10.665136 8.331819 3.996427 10.706551 3.515728 3.518850 5.480320 2.191730 2.191581 1.107158 7.838866 7.574110 6.493756 6.177121 10.021610 11.473483 11.648044 10.224085 4.108898 4.361123 3.818587 3.861473 4.357964 2.501382 2.537170 2.541672 2.496659 1.780048 0.000000 2.867172 4.508869 3.652950 2.752436 3.979570 3.037888 2.182014 4.753504 3.513124 5.991331 5.372720 3.470821 7.246248 6.751258 7.672204 1.094442 3.430663 2.173980 3.903586 4.330270 4.879429 3.589347 2.765749 4.775001 5.969160 6.322047 5.681612 4.852668 7.256876 8.125104 7.356425 6.748564 7.995645 8.635153 0.000000 5.718439 4.498158 3.663763 2.756552 3.051543 3.989546 2.173852 4.756315 3.512007 5.031040 5.476733 3.466516 6.557707 6.903350 7.115953 3.426491 1.095862 3.880352 2.176226 2.784543 3.601671 4.888536 4.341798 5.541417 4.920577 4.613950 5.066176 5.686729 7.130718 6.988712 7.526915 7.473850 6.898118 8.215096 4.339196 0.000000 4.993622 6.671669 5.217119 4.714520 5.284400 5.873210 3.442685 2.779529 5.506050 2.662063 3.552333 2.171000 4.134855 4.753806 4.709462 3.903762 2.165156 3.398881 1.094586 4.845784 6.012429 6.856963 5.875439 3.748459 2.781257 2.124286 3.159772 4.155923 4.834589 4.543439 5.472409 5.406237 4.494802 5.792479 4.998120 2.490737 0.000000 6.509121 2.542953 1.019162 3.403517 4.582194 4.574532 3.867250 7.104900 2.069299 7.513281 8.330764 5.795182 8.938981 9.644533 9.945084 4.413807 4.425069 5.332886 5.349170 5.409457 4.578688 4.566956 5.398371 7.231926 6.869647 7.681404 8.459000 8.328446 9.001708 9.385676 10.504630 9.745849 10.146083 10.932060 4.508915 4.520535 6.027016 0.000000 4.971066 3.239087 1.018784 2.643756 4.056921 4.045722 2.436998 5.353112 2.105617 5.840784 6.566168 4.030470 7.284098 7.885458 8.221768 2.892145 2.912309 3.643371 3.668666 4.634839 4.443375 4.427276 4.618252 5.527324 5.293154 6.035524 6.714528 6.589124 7.381610 7.805151 8.740078 8.013799 8.433103 9.221388 3.275491 3.301934 4.432583 1.765084 0.000000 0.7398856 0.1549354 0.1463158 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= 229 229 229 229 229 MxSgAt= 39 MxSgA2= 39. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12561 NPrTT= 62586 LenC2= 10914 LenP2D= 34710. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 5.31D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 228 228 228 228 228 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1210.18873697659 -1210.19805960948 -0.009322632889 -1210.50531256705 -0.307252957569 -1210.33896985087 0.166342716187 -1210.61415331751 -0.275183466644 -1210.62963613736 -0.015482819849 -1210.63179224404 -0.002156106681 -1210.63194680101 -0.000154556972 -1210.63195777368 -0.000010972665 -1210.63195997109 -0.000002197408 -1210.63208091881 -0.000120947720 -1210.63208401718 -0.000003098372 -1210.63208343727 0.000000579908 -1210.63208415941 -0.000000722145 -1210.63208416797 -0.000000008557 -1210.63208416847 -0.000000000499 -1210.63208416858 -0.000000000109 -1210.63208416863 -0.000000000054 -1210.63208417 18 1.206315760285e+03 -5.913761918748e+03 1.959443463189e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 191416 IEndB= 191416 NGot= 402653184 MDV= 402535291 LenX= 402535291 LenY= 402478206 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.06114085e+00 4.24101022e-01 -5.18876155e-02 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 17 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.020559724 0.043144674 0.004616074 -0.049128845 -0.049043370 -0.008356407 0.004249195 -0.001510590 0.005637340 -0.001251561 -0.002968844 0.000494439 -0.004791124 -0.015133535 0.000110932 -0.005475238 0.015023192 0.005487612 -0.005704861 0.001556852 0.004754322 -0.000200761 0.000134528 -0.005498396 0.031709285 0.042502304 -0.001298789 -0.000895686 0.000419680 -0.003321669 0.001564056 0.005972775 0.005139789 0.007697017 0.003099895 -0.004552116 0.003025600 -0.004620816 -0.005026024 0.004796671 0.001022002 0.006657713 0.007272254 -0.000385943 -0.000294482 -0.001849277 0.000835298 0.000238559 -0.002134932 -0.007209403 -0.000679728 -0.014498223 -0.024160712 -0.002813762 0.002133509 -0.007859571 -0.001596400 0.006568677 0.002677873 0.002408517 -0.002702096 0.003408574 -0.004120461 -0.004726647 -0.002446352 -0.003186844 0.006305508 -0.000377303 0.002550040 -0.001865531 -0.005794993 0.005021352 -0.001287322 0.000187553 -0.001056987 0.002420456 -0.000672113 0.001013403 -0.000688511 -0.002542102 -0.001039838 -0.000154799 -0.000100818 -0.000096743 -0.000406554 0.002168256 0.000335308 0.000451730 -0.000984386 -0.000818949 0.000554695 -0.000096361 0.001187923 -0.000621908 0.001103165 -0.001671425 -0.001623792 -0.001518792 0.000679318 0.001407646 0.000200906 -0.000159753 -0.001631419 0.002548935 0.001328014 -0.002207388 -0.002302872 0.000316465 0.000088739 -0.000473766 -0.000955373 -0.007427362 -0.003698228 -0.006874875 0.010469073 0.007894407 0.005441901 0.049128845 0.010373067 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1210.65056562492 -1210.65058152931 -0.000015904395 -1210.65058133153 0.000000197780 -1210.65058163004 -0.000000298510 -1210.65058164471 -0.000000014670 -1210.65058164874 -0.000000004032 -1210.65058164913 -0.000000000382 -1210.65058164916 -0.000000000034 -1210.65058164918 -0.000000000019 -1210.65058165 9 1.205450129350e+03 -5.870831987486e+03 1.938441149955e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 191416 IEndB= 191416 NGot= 402653184 MDV= 402535291 LenX= 402535291 LenY= 402478206 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (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 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 -100.706690 -18.728756 -14.020822 -10.005117 -9.972029 -9.933982 -9.933817 -9.932554 -9.924222 -9.920652 -9.918777 -9.912331 -9.907001 -9.906893 -9.897476 -9.894567 -9.894383 -9.892071 -9.891989 -9.185698 -7.011199 -6.997937 -6.997490 -0.942941 -0.828751 -0.818460 -0.797547 -0.764221 -0.756464 -0.709408 -0.677498 -0.670343 -0.659862 -0.607632 -0.574167 -0.560029 -0.547144 -0.537446 -0.532219 -0.511682 -0.497537 -0.489530 -0.472045 -0.444944 -0.436457 -0.424731 -0.412817 -0.403980 -0.393240 -0.389085 -0.387127 -0.382464 -0.365777 -0.364339 -0.359120 -0.337992 -0.335334 -0.333192 -0.326742 -0.321652 -0.320598 -0.303108 -0.299362 -0.296200 -0.279872 -0.275407 -0.271342 -0.264833 -0.263447 -0.256025 -0.238047 -0.228203 -0.224236 -0.199989 -0.056746 -0.053948 -0.023194 -0.021933 0.059334 0.070021 0.078106 0.085914 0.087172 0.096270 0.100571 0.106120 0.108461 0.112102 0.114515 0.119476 0.121265 0.129421 0.136757 0.139501 0.149065 0.161648 0.166958 0.173360 0.175287 0.182400 0.186539 0.192187 0.197120 0.201787 0.205195 0.208705 0.216802 0.222388 0.225061 0.228176 0.233263 0.239747 0.250832 0.261721 0.264669 0.268012 0.274960 0.280591 0.287968 0.294987 0.303458 0.307739 0.310189 0.320341 0.323173 0.329474 0.334720 0.347828 0.353201 0.357244 0.364902 0.368291 0.374388 0.381639 0.386252 0.390710 0.397271 0.403118 0.409001 0.415540 0.420570 0.425241 0.435863 0.447401 0.453293 0.461243 0.463454 0.474890 0.483797 0.488345 0.502193 0.504604 0.512737 0.526099 0.536336 0.548247 0.556977 0.571398 0.579141 0.591825 0.609110 0.630564 0.654521 0.673905 0.681099 0.696194 0.701849 0.728218 0.732705 0.753088 0.762346 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0.00796 -0.02321 0.01705 0.01443 -0.02812 -0.04737 0.00739 0.01217 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 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 H 1S 2S 21 H 1S 2S 22 H 1S 2S 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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 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 H 1S|2S|21 H 1S|2S|22 H 1S|2S|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 0.74383 1.22402 0.97474 1.00992 1.08743 0.92957 1.79947 1.78598 1.80207 0.22756 0.22873 0.22787 0.88122 0.70844 0.90905 0.89720 0.65584 0.97553 1.13251 0.85921 0.97158 0.85392 1.02770 1.05720 1.29613 0.21705 0.39517 0.46208 1.15913 0.83127 0.82628 0.72765 0.99519 1.17155 0.97470 0.19455 0.52984 0.20598 1.17419 0.81399 0.72584 0.54717 0.87085 0.92963 0.84210 -0.04588 0.10670 0.00134 1.17425 0.81430 0.73468 0.63645 0.94465 0.85491 0.87312 0.22553 0.10175 0.18709 1.17425 0.81430 0.73473 0.63659 0.94423 0.87008 0.85829 0.22572 0.11817 0.16979 1.17437 0.81388 0.74838 0.47507 0.89864 0.91235 0.78347 -0.16474 -0.27512 0.22292 1.17429 0.81401 0.71853 0.62575 0.84521 0.91308 0.87211 -0.01656 0.16225 0.04966 1.17459 0.81402 0.79422 0.23373 0.86766 0.72737 0.87023 0.05856 0.17134 0.10135 1.17429 0.81420 0.72139 0.64640 0.87297 0.88515 0.89892 0.09499 0.14840 0.18036 1.17432 0.81418 0.72368 0.63471 0.86344 0.92182 0.86314 0.07710 0.23027 0.13238 1.17440 0.81380 0.75328 0.42369 0.91777 0.89229 0.76803 -0.13177 -0.38743 0.17641 1.17430 0.81422 0.72174 0.63365 0.85582 0.91665 0.88042 0.07933 0.20806 0.12715 1.17430 0.81425 0.72300 0.62962 0.86026 0.89245 0.90103 0.08460 0.16196 0.16102 1.17431 0.81428 0.72345 0.62100 0.90209 0.89090 0.85896 0.16210 0.16342 0.07679 1.17435 0.81390 0.74697 0.56283 0.90428 0.93982 0.78043 0.07622 0.19830 0.22953 1.17437 0.81395 0.74707 0.57827 0.92073 0.92974 0.76624 0.11191 0.17659 0.23934 1.17450 0.81373 0.73702 0.78685 0.91348 0.77514 0.83881 0.11485 -0.03041 0.25927 1.17437 0.81395 0.74892 0.57276 0.92326 0.92313 0.77068 0.07229 0.14506 0.24281 0.51293 0.24658 0.50851 0.21412 0.50861 0.21423 0.51281 0.24552 0.51145 0.26693 0.51436 0.27502 0.51499 0.30581 0.51304 0.28611 0.51470 0.25796 0.51330 0.28961 0.51490 0.28417 0.51462 0.28144 0.51305 0.28872 0.51332 0.29630 0.51509 0.28271 0.51055 0.21215 0.51432 0.23280 0.51611 0.24718 0.48870 0.18222 0.48830 0.17113 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 Cl O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.068481 -0.272549 -0.616143 0.034059 -0.546727 -0.546152 0.410781 -0.158325 0.186928 -0.437084 -0.435055 0.599524 -0.411340 -0.402490 -0.387307 -0.426614 -0.458198 -0.383240 -0.387233 0.240490 0.277365 0.277163 0.241676 0.221618 0.210620 0.179201 0.200850 0.227336 0.197088 0.200925 0.203942 0.198239 0.190385 0.202197 0.277305 0.252877 0.236716 0.329081 0.340572 0.00000 1.53971076e+00 -5.94979207e-01 -3.50239348e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.9136 -1.5123 -0.8902 4.2890 -143.2015 -120.6123 -114.2788 -2.7401 -0.9581 -1.1350 -17.1706 5.4186 11.7521 -2.7401 -0.9581 -1.1350 192.2463 -102.5841 -57.6669 -18.2066 -27.6413 -0.4248 -33.5276 -22.3097 -9.3254 2.3325 -9295.2642 -1197.0008 -805.8147 58.0974 -25.0952 39.1426 -80.1374 185.7669 -94.4800 -1514.4465 -1404.6173 -345.5282 -39.6801 9.9044 -12.2742 0 -1210.6505816 4.354E-9 1.293E-5 -12.7659553,4.0285781,8.7373772,-2.0372228,-0.7123179,-0.8438307 C01 [X(C16H20Cl1N1O1)] 1.5397108 -0.5949792 -0.3502393 @ -0.000007070 -0.000005662 0.000004670 0.000029780 0.000009652 -0.000004774 0.000027471 0.000005377 -0.000002376 0.000035372 0.000015372 -0.000050552 -0.000004534 0.000026452 0.000015649 -0.000008901 -0.000025754 -0.000000496 -0.000007395 0.000021922 0.000015910 0.000008004 0.000006823 0.000019413 -0.000066557 -0.000036888 0.000049919 0.000000335 -0.000001301 0.000000240 -0.000004120 0.000004704 -0.000012741 -0.000004506 -0.000010200 -0.000006248 -0.000006295 0.000001856 -0.000001539 -0.000000393 -0.000000291 -0.000003054 0.000000652 0.000002672 -0.000000056 -0.000012938 -0.000012651 0.000005884 0.000007522 -0.000004660 -0.000009601 0.000018287 0.000016342 -0.000000801 -0.000002275 -0.000004258 -0.000002521 -0.000002449 -0.000014386 -0.000005111 0.000000051 -0.000009622 0.000006201 -0.000000092 0.000004372 0.000006677 -0.000000637 0.000001801 0.000004688 -0.000003823 0.000000625 -0.000008412 0.000000545 0.000001748 -0.000002734 -0.000003159 -0.000000592 -0.000000126 0.000000390 -0.000000967 -0.000001387 0.000003900 -0.000002541 0.000001766 0.000000378 0.000002334 -0.000003622 0.000000530 0.000002812 -0.000002522 0.000001224 0.000000100 -0.000001032 0.000000655 0.000000097 -0.000000417 0.000001906 -0.000000737 -0.000002513 0.000000358 0.000000483 -0.000002767 0.000003241 0.000000043 0.000000597 -0.000002550 -0.000001285 -0.000000578 0.000000273 -0.000000220 -0.000001185 -0.000003467 0.000002225 0.000002829 0.000000287 0.000004203 -0.000007277 257.63029999999986 AuxInfo=1/0/N:15,13,14,10,11,17,19,5,6,16,8,7,12,18,9,4,1,3,2/E:(2,3)(4,5)(8,9)/CRV:6.3,7.3,10.3,12.3,13.3,14.3,15.3,19.1/rA:39ClO1NCCCC3CC3CCC3CCCC3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;;s2s3s4;s8;s8;s8;s10;s11;s13s14;s7;s7;s1s12s16;s12s17;s5;s5;s6;s6;s8;s10;s10;s11;s11;s13;s13;s14;s14;s15;s15;s16;s17;s19;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2076 CBGUSER 000213718 EM64L-G09RevD.01 16-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C16H20ClNO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 257.63029999999986 0 1 AuxInfo=1/0/N:15,13,14,10,11,17,19,5,6,16,8,7,12,18,9,4,1,3,2/E:(2,3)(4,5)(8,9)/CRV:6.3,7.3,10.3,12.3,13.3,14.3,15.3,19.1/rA:39ClO1NCCCC3CC3CCC3CCCC3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;;s2s3s4;s8;s8;s8;s10;s11;s13s14;s7;s7;s1s12s16;s12s17;s5;s5;s6;s6;s8;s10;s10;s11;s11;s13;s13;s14;s14;s15;s15;s16;s17;s19;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22073.inp" -scrdir="/scratch/" chk=000213718-Freq.chk nprocshared=4 mem=3GB #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 000213718 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 35 16 14 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 34.9688527 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 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 3 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000673 0.000085 0.067710 0.027652 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.083986e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1516.2901413564 238 548 238 74 74 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 257.63029999999986 AuxInfo=1/0/N:15,13,14,10,11,17,19,5,6,16,8,7,12,18,9,4,1,3,2/E:(2,3)(4,5)(8,9)/CRV:6.3,7.3,10.3,12.3,13.3,14.3,15.3,19.1/rA:39ClO1NCCCC3CC3CCC3CCCC3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;;s2s3s4;s8;s8;s8;s10;s11;s13s14;s7;s7;s1s12s16;s12s17;s5;s5;s6;s6;s8;s10;s10;s11;s11;s13;s13;s14;s14;s15;s15;s16;s17;s19;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.192684 0.000000 5.745058 2.320152 0.000000 5.300312 2.443014 2.471358 0.000000 6.461885 2.915506 3.763128 1.548099 0.000000 5.757272 2.921788 3.756226 1.548439 1.522508 0.000000 4.108027 3.771090 2.849616 1.506773 2.636667 2.638925 0.000000 3.163919 8.025038 6.309777 5.927986 6.837960 6.835098 4.421443 0.000000 6.055754 1.269522 1.382661 1.524645 2.574059 2.573780 2.599857 6.763915 0.000000 4.602155 8.669285 6.816880 6.734089 7.594035 7.831992 5.271275 1.550666 7.416096 0.000000 3.645075 8.909718 7.455156 6.618290 7.292846 7.264686 5.154296 1.561645 7.688751 2.546650 0.000000 2.825559 6.525295 4.929562 4.403028 5.355269 5.354369 2.896735 1.525272 5.272062 2.585906 2.538364 0.000000 5.386882 10.180717 8.279521 8.230092 9.089072 9.267852 6.747340 2.550583 8.920724 1.547374 2.982427 3.936279 0.000000 4.609245 10.390594 8.819637 8.137929 8.837610 8.794943 6.659009 2.563624 9.153380 2.983164 1.546925 3.909636 2.553806 0.000000 5.680864 10.901361 9.188176 8.752982 9.453070 9.602559 7.261029 2.999453 9.650117 2.555061 2.560055 4.439113 1.547452 1.547249 0.000000 2.770208 4.609333 3.470345 2.539861 3.758920 3.228742 1.418472 3.889691 3.453365 5.037320 4.595193 2.489773 6.369822 6.032254 6.831423 0.000000 4.622646 4.611230 3.481861 2.550836 3.244924 3.772553 1.418118 3.884883 3.460164 4.401824 4.657349 2.480802 5.929317 6.121276 6.477799 2.432673 0.000000 1.839237 5.908297 4.450225 3.826728 4.951060 4.568728 2.443250 2.579787 4.693928 3.868359 3.350598 1.418153 5.082761 4.708261 5.520311 1.406156 2.784524 0.000000 4.117316 5.918380 4.467796 3.846183 4.590020 4.973739 2.459632 2.580995 4.708614 3.012967 3.441187 1.422406 4.528585 4.823903 5.084665 2.809281 1.410205 2.400592 0.000000 6.486399 3.969755 4.528194 2.264132 1.093875 2.256087 2.801770 6.514390 3.498880 7.235642 6.793018 5.119073 8.693043 8.324189 8.923916 3.929569 3.053895 4.914877 4.269524 0.000000 7.449610 2.575038 3.938669 2.253043 1.093082 2.242232 3.523378 7.769089 2.675758 8.416214 8.294816 6.280734 9.937222 9.833238 10.370496 4.704320 4.015911 5.921829 5.409056 1.858541 0.000000 6.423524 2.587770 3.928676 2.254075 2.242594 1.093132 3.526619 7.765178 2.676275 8.769753 8.253942 6.279762 10.206930 9.769858 10.595344 4.000889 4.717438 5.390017 5.943950 3.145257 2.517907 0.000000 5.254410 3.977432 4.518425 2.264679 2.256699 1.093976 2.805497 6.509440 3.498478 7.650014 6.742316 5.117600 9.004664 8.248076 9.188281 3.036115 3.943117 4.247564 4.939198 2.558039 3.145626 1.857853 0.000000 2.662848 8.335259 6.506421 6.357426 7.424706 7.232772 4.881892 1.109671 7.074497 2.159494 2.159030 2.140572 2.738866 2.752902 3.303533 4.085418 4.589580 2.698455 3.410919 7.221859 8.361689 8.079001 6.886906 0.000000 4.799468 8.288581 6.280869 6.585430 7.567509 7.824281 5.192833 2.193987 7.048645 1.107548 3.514765 2.812790 2.194538 3.999619 3.518125 5.029637 4.339900 3.985524 3.088207 7.339829 8.306461 8.691398 7.779032 2.525641 0.000000 5.297196 8.642163 6.948590 6.667310 7.331847 7.763750 5.262668 2.194343 7.426326 1.109609 2.804475 2.874492 2.168554 3.362859 2.806287 5.289286 4.176769 4.280657 2.823247 6.855811 8.112628 8.752228 7.612991 3.087402 1.782976 0.000000 4.441852 8.842919 7.547117 6.500933 6.965895 7.130233 5.096688 2.186144 7.659399 2.804550 1.109674 2.793527 3.389728 2.189145 2.848023 4.815640 4.408071 3.768122 3.247028 6.331042 7.938143 8.175918 6.631521 3.076208 3.809319 2.605414 0.000000 3.066219 8.717898 7.419743 6.385980 7.050809 6.828247 4.991195 2.197488 7.535183 3.507889 1.106012 2.734559 3.986155 2.191076 3.518514 4.240731 4.781512 3.072322 3.782662 6.587037 8.103991 7.782467 6.180774 2.506549 4.360479 3.815877 1.781971 0.000000 5.127765 10.397932 8.397320 8.528052 9.525192 9.555278 7.046225 2.814950 9.131475 2.181669 3.394085 4.220535 1.109794 2.839220 2.182101 6.487217 6.400850 5.149505 5.043077 9.227571 10.388744 10.434654 9.279716 2.542084 2.516947 3.086102 4.071481 4.219448 0.000000 6.411999 10.732204 8.788308 8.884345 9.708835 10.011261 7.440920 3.511318 9.490944 2.187430 3.987616 4.760661 1.107256 3.514813 2.191906 7.204133 6.494071 5.985275 5.122334 9.301208 10.490320 10.950629 9.825136 3.754166 2.520958 2.493546 4.216209 5.034371 1.779659 0.000000 5.275220 11.063012 9.637363 8.730752 9.295663 9.246990 7.296646 3.523404 9.854832 3.982132 2.186229 4.717210 3.515059 1.107261 2.192425 6.684061 6.783331 5.432478 5.556013 8.697227 10.313054 10.240435 8.609814 3.770400 5.040380 4.176670 2.510237 2.529041 3.852337 4.357726 0.000000 4.270588 10.623750 8.965848 8.444989 9.283265 9.084473 6.967820 2.837669 9.380199 3.409923 2.177255 4.204945 2.843967 1.109673 2.181400 6.150367 6.597098 4.772697 5.331714 8.872680 10.293943 9.996465 8.520090 2.569367 4.256799 4.061620 3.097007 2.494565 2.679609 3.852982 1.779087 0.000000 6.303482 10.953957 9.359489 8.772626 9.313147 9.614635 7.324148 3.428519 9.731373 2.835658 2.849154 4.675452 2.179944 2.180454 1.110035 7.083809 6.397339 5.876493 5.042864 8.685325 10.196608 10.649426 9.220910 4.014314 3.837504 2.632673 2.688642 3.855562 3.093486 2.498345 2.496277 3.092985 0.000000 6.454802 11.963597 10.202548 9.829594 10.550197 10.665136 8.331819 3.996427 10.706550 3.515728 3.518850 5.480320 2.191730 2.191582 1.107159 7.838866 7.574110 6.493756 6.177121 10.021609 11.473484 11.648044 10.224085 4.108897 4.361123 3.818587 3.861472 4.357963 2.501382 2.537170 2.541672 2.496659 1.780048 0.000000 2.867172 4.508869 3.652950 2.752435 3.979569 3.037887 2.182014 4.753504 3.513123 5.991331 5.372720 3.470821 7.246248 6.751258 7.672204 1.094442 3.430663 2.173980 3.903586 4.330269 4.879429 3.589347 2.765748 4.775002 5.969161 6.322047 5.681613 4.852668 7.256876 8.125104 7.356425 6.748565 7.995646 8.635153 0.000000 5.718439 4.498158 3.663763 2.756552 3.051544 3.989546 2.173852 4.756315 3.512008 5.031040 5.476733 3.466516 6.557706 6.903349 7.115952 3.426491 1.095862 3.880352 2.176225 2.784543 3.601672 4.888537 4.341798 5.541417 4.920577 4.613950 5.066176 5.686729 7.130718 6.988712 7.526914 7.473850 6.898118 8.215095 4.339196 0.000000 4.993622 6.671669 5.217119 4.714520 5.284401 5.873210 3.442685 2.779529 5.506051 2.662062 3.552333 2.170999 4.134855 4.753806 4.709461 3.903762 2.165157 3.398882 1.094586 4.845783 6.012430 6.856963 5.875439 3.748458 2.781258 2.124286 3.159771 4.155922 4.834589 4.543439 5.472408 5.406236 4.494802 5.792479 4.998120 2.490737 0.000000 6.509121 2.542953 1.019162 3.403517 4.582194 4.574532 3.867250 7.104900 2.069299 7.513281 8.330763 5.795182 8.938981 9.644532 9.945084 4.413808 4.425069 5.332886 5.349170 5.409457 4.578688 4.566956 5.398371 7.231926 6.869647 7.681404 8.459000 8.328446 9.001708 9.385676 10.504630 9.745848 10.146083 10.932060 4.508914 4.520535 6.027016 0.000000 4.971066 3.239087 1.018784 2.643756 4.056921 4.045722 2.436998 5.353111 2.105616 5.840783 6.566168 4.030470 7.284098 7.885458 8.221767 2.892145 2.912308 3.643370 3.668665 4.634839 4.443375 4.427276 4.618252 5.527325 5.293154 6.035524 6.714527 6.589124 7.381609 7.805151 8.740077 8.013799 8.433103 9.221387 3.275490 3.301935 4.432583 1.765084 0.000000 C16H20ClNO 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 0 257.63029999999986 AuxInfo=1/0/N:15,13,14,10,11,17,19,5,6,16,8,7,12,18,9,4,1,3,2/E:(2,3)(4,5)(8,9)/CRV:6.3,7.3,10.3,12.3,13.3,14.3,15.3,19.1/rA:39ClO1NCCCC3CC3CCC3CCCC3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;;s2s3s4;s8;s8;s8;s10;s11;s13s14;s7;s7;s1s12s16;s12s17;s5;s5;s6;s6;s8;s10;s10;s11;s11;s13;s13;s14;s14;s15;s15;s16;s17;s19;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7398856 0.1549354 0.1463158 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= 12561 NPrTT= 62586 LenC2= 10914 LenP2D= 34710. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 5.31D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 228 228 228 228 228 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1210.23468022123 -1209.54752222745 0.687157993779 -1210.28075775286 -0.733235525412 -1210.61939485584 -0.338637102974 -1210.61918184354 0.000213012299 -1210.64949980812 -0.030317964581 -1210.65048886096 -0.000989052844 -1210.65064001582 -0.000151154863 -1210.65067531815 -0.000035302327 -1210.65067708818 -0.000001770032 -1210.65062081674 0.000056271442 -1210.65062330705 -0.000002490308 -1210.65062161962 0.000001687431 -1210.65062422863 -0.000002609007 -1210.65062435247 -0.000000123840 -1210.65062435491 -0.000000002443 -1210.65062435500 -0.000000000094 -1210.65062435503 -0.000000000023 -1210.65062435505 -0.000000000026 -1210.65062436 19 1.205450044293e+03 -5.870831941421e+03 1.938441131416e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 191812 IEndB= 191812 NGot= 402653184 MDV= 402534895 LenX= 402534895 LenY= 402477810 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652552 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 120 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 120 NMatS0= 120 NMatT0= 0 NMatD0= 120 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.21D-14 1.00D-09 XBig12= 3.71D+02 7.83D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.21D-14 1.00D-09 XBig12= 1.25D+02 2.03D+00. 117 vectors produced by pass 2 Test12= 1.21D-14 1.00D-09 XBig12= 1.96D-01 3.73D-02. 117 vectors produced by pass 3 Test12= 1.21D-14 1.00D-09 XBig12= 1.33D-04 9.05D-04. 74 vectors produced by pass 4 Test12= 1.21D-14 1.00D-09 XBig12= 1.27D-08 1.46D-05. 8 vectors produced by pass 5 Test12= 1.21D-14 1.00D-09 XBig12= 1.33D-12 1.02D-07. 2 vectors produced by pass 6 Test12= 1.21D-14 1.00D-09 XBig12= 1.15D-15 2.42D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 552 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 190.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 258.022 4.562 169.644 -9.670 -2.973 144.308 402.330 14.160 334.798 -28.050 -24.073 242.987 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4529.500S 2017-11-16T15:22:19.000+01:00 -100.70670 -18.72875 -14.02083 -10.00512 -9.97202 -9.93398 -9.93381 -9.93255 -9.92421 -9.92065 -9.91877 -9.91234 -9.90700 -9.90689 -9.89748 -9.89457 -9.89438 -9.89207 -9.89199 -9.18571 -7.01120 -6.99795 -6.99750 -0.94294 -0.82875 -0.81846 -0.79755 -0.76422 -0.75647 -0.70941 -0.67750 -0.67034 -0.65986 -0.60763 -0.57417 -0.56003 -0.54714 -0.53745 -0.53222 -0.51168 -0.49753 -0.48953 -0.47204 -0.44495 -0.43646 -0.42474 -0.41282 -0.40398 -0.39324 -0.38909 -0.38713 -0.38247 -0.36578 -0.36434 -0.35912 -0.33799 -0.33533 -0.33319 -0.32674 -0.32165 -0.32060 -0.30311 -0.29936 -0.29620 -0.27987 -0.27541 -0.27134 -0.26483 -0.26344 -0.25603 -0.23805 -0.22820 -0.22424 -0.19999 -0.05675 -0.05394 -0.02319 -0.02193 0.05934 0.07002 0.07811 0.08591 0.08717 0.09627 0.10057 0.10612 0.10847 0.11210 0.11452 0.11948 0.12127 0.12943 0.13676 0.13950 0.14907 0.16165 0.16696 0.17336 0.17529 0.18240 0.18654 0.19221 0.19712 0.20179 0.20520 0.20871 0.21681 0.22240 0.22506 0.22818 0.23327 0.23975 0.25085 0.26173 0.26468 0.26802 0.27497 0.28060 0.28797 0.29500 0.30346 0.30775 0.31020 0.32035 0.32319 0.32948 0.33474 0.34784 0.35320 0.35724 0.36490 0.36830 0.37439 0.38164 0.38626 0.39071 0.39730 0.40312 0.40900 0.41556 0.42058 0.42527 0.43587 0.44741 0.45330 0.46124 0.46346 0.47489 0.48380 0.48836 0.50220 0.50461 0.51274 0.52611 0.53634 0.54824 0.55698 0.57140 0.57915 0.59182 0.60911 0.63056 0.65452 0.67393 0.68110 0.69620 0.70183 0.72822 0.73269 0.75309 0.76235 0.78231 0.79688 0.81371 0.84196 0.85487 0.86868 0.89103 0.90775 0.91941 0.93183 0.94173 0.95891 0.96253 0.97438 0.97740 0.98737 1.01252 1.01964 1.03783 1.05364 1.06917 1.09172 1.09823 1.10581 1.11040 1.13334 1.13985 1.15607 1.17303 1.17652 1.20010 1.21233 1.22943 1.24302 1.28691 1.29213 1.29986 1.33828 1.37164 1.37745 1.43470 1.48109 1.49714 1.69798 5.88607 5.91361 5.93448 8.85278 22.31886 22.46408 22.50858 22.54494 22.55136 22.58621 22.59974 22.62165 22.62346 22.66230 22.66969 22.67950 22.69535 22.71065 22.73659 22.79341 31.46214 41.56387 217.75998 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 Cl O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.068492 -0.272569 -0.616141 0.034059 -0.546794 -0.546105 0.410750 -0.158517 0.186942 -0.436975 -0.435077 0.599675 -0.411461 -0.402442 -0.387160 -0.426777 -0.458007 -0.383232 -0.387262 0.240483 0.277386 0.277149 0.241668 0.221656 0.210587 0.179190 0.200875 0.227342 0.197130 0.200948 0.203902 0.198221 0.190358 0.202181 0.277307 0.252834 0.236718 0.329083 0.340567 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 Cl O N C C C C C C C C C C C C C C C C -0.068492 -0.272569 0.053510 0.034059 -0.028925 -0.027288 0.410750 0.063139 0.186942 -0.047198 -0.006860 0.599675 -0.013383 -0.000319 0.005379 -0.149470 -0.205174 -0.383232 -0.150543 0.00000 1.55222679e+00 -6.54965528e-01 -9.13242354e-02 2.58022310e+02 4.56172416e+00 1.69644110e+02 -9.67024846e+00 -2.97327358e+00 1.44308300e+02 -1.3560 0.0021 0.0022 0.0026 5.6548 11.8399 23.9247 36.4244 43.5466 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.4890 36.3399 43.1260 53.0238 79.9129 98.5451 126.4945 156.3209 177.5367 197.1822 232.6148 244.0680 260.3869 267.6291 303.9911 330.1164 374.0979 390.8841 405.4899 433.3150 443.8398 448.0245 459.3223 495.6391 504.6862 526.7868 588.0833 596.9377 623.1426 654.3095 701.3927 724.6472 734.3897 768.8304 788.8956 800.5505 822.7691 835.7860 848.5513 867.5942 884.5859 892.1172 895.6675 898.0940 922.0468 948.1556 962.3103 970.3536 990.6161 1028.9300 1047.8691 1055.0098 1056.7818 1071.1992 1074.5718 1091.9678 1103.9719 1113.0710 1123.8638 1150.0711 1182.4694 1183.5330 1204.9176 1211.3401 1233.5914 1255.3246 1258.2790 1275.8077 1299.4158 1303.3753 1319.6338 1334.2217 1334.8945 1341.6218 1342.5084 1348.1255 1354.2126 1371.2268 1388.7876 1426.2124 1449.5102 1459.6860 1461.4065 1465.3625 1469.1745 1475.6944 1486.4752 1546.7792 1576.3451 1610.4857 1631.1175 2962.5334 2965.7573 2966.7548 2967.9420 2969.3607 2981.1655 3026.1186 3028.5739 3032.3881 3038.6542 3047.2043 3099.9301 3106.9521 3133.6426 3154.9715 3158.9656 3207.3421 3223.1967 3517.4445 3672.4390 4.9524 3.7781 4.4964 5.9400 3.7600 4.7086 5.2252 4.3884 4.1230 3.9250 2.2119 3.5044 2.9699 2.5765 3.3948 2.9551 3.2398 5.0801 3.7324 3.1035 3.6474 3.2565 3.6582 1.6651 3.2178 1.1968 3.7073 1.2867 4.0277 5.4571 4.1838 5.1040 4.1792 2.3142 1.4513 1.1900 2.4376 1.6347 1.6945 2.1002 6.5445 1.8233 1.4842 1.7493 2.0093 4.3551 1.2165 1.3819 2.5388 2.9062 1.8202 1.8359 1.2977 1.3264 1.2007 1.3668 1.9149 2.4092 2.0821 1.6245 1.2852 1.4515 1.9255 3.1629 1.4056 1.3248 1.2888 1.4994 1.2999 1.3610 1.3653 2.5075 1.4344 1.7880 1.6749 1.5710 4.4073 1.9667 3.8819 1.0877 1.2976 1.0897 1.0885 1.0890 1.0814 1.1001 3.2708 6.6199 1.5406 7.1471 3.1475 1.0636 1.0631 1.0659 1.0634 1.0627 1.0753 1.0974 1.0951 1.1016 1.1014 1.1027 1.0503 1.0614 1.0877 1.0928 1.0950 1.1176 1.1163 1.0444 1.1045 0.0016 0.0029 0.0049 0.0098 0.0141 0.0269 0.0493 0.0632 0.0766 0.0899 0.0705 0.1230 0.1186 0.1087 0.1848 0.1897 0.2671 0.4573 0.3616 0.3433 0.4233 0.3851 0.4547 0.2410 0.4829 0.1957 0.7554 0.2701 0.9215 1.3765 1.2127 1.5791 1.3280 0.8060 0.5322 0.4493 0.9722 0.6728 0.7189 0.9314 3.0172 0.8549 0.7015 0.8313 1.0065 2.3068 0.6638 0.7666 1.4679 1.8128 1.1775 1.2040 0.8538 0.8967 0.8169 0.9602 1.3751 1.7586 1.5495 1.2660 1.0587 1.1979 1.6471 2.7345 1.2603 1.2301 1.2023 1.4379 1.2932 1.3623 1.4008 2.6300 1.5060 1.8962 1.7786 1.6822 4.7621 2.1787 4.4113 1.3036 1.6063 1.3679 1.3696 1.3777 1.3752 1.4115 4.2582 9.3317 2.2555 10.9218 4.9338 5.5000 5.5095 5.5277 5.5191 5.5204 5.6306 5.9211 5.9181 5.9683 5.9918 6.0329 5.9465 6.0364 6.2931 6.4087 6.4379 6.7739 6.8327 7.6134 8.7770 0.0583 0.0901 0.7448 10.0560 0.5626 1.0021 0.2195 0.3589 1.3274 0.6034 1.0926 3.7400 0.0884 0.2008 4.2325 2.5668 2.6140 3.1633 12.9552 0.3349 2.2951 9.7850 1.9627 3.1007 0.6012 132.0606 3.9053 64.6770 21.7782 2.6027 16.1153 26.0571 7.2281 2.1861 0.1161 3.0353 0.2890 9.6599 29.3364 10.3692 3.8505 2.2986 12.9919 1.7939 0.4669 34.4026 1.4555 1.2849 21.5535 16.6988 0.7134 0.1050 0.8030 2.6730 22.5678 8.0619 3.5335 0.2157 4.1698 2.7431 0.6297 3.2313 4.5655 13.1228 1.5115 1.9787 1.1357 1.1709 4.7796 6.8384 3.4449 25.2966 3.9573 1.0339 1.4403 2.7777 179.3188 1.7297 12.9118 12.2492 26.9803 4.1235 6.2698 9.5143 20.5735 3.4258 43.7494 15.7929 157.3057 21.4206 219.3078 25.9141 32.6135 26.6339 19.2228 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