Gaussian 09 GINC-KIMIK2019 CBGUSER 000256656 EM64L-G09RevD.01 23-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 260.2053999999998 0 1 AuxInfo=1/0/N:21,19,16,17,12,13,15,20,10,11,14,9,8,18,6,7,5,4,2,3,1/E:(3,4)(5,6)(9,10)(15,16)(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:37ONNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;s2s3;;s2s5;s3s5;s4;s5;s6;s7;s9;s9;s8;s8;s10s12;s11s13;s1s14;s15;s18s19;s1;s4;s2;s3;s10;s11;s12;s13;s14;s15;s16;s17;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28786.inp" -scrdir="/scratch/" chk=000256656.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 000256656 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 2 2 2 3 3 3 4 4 5 5 5 6 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 18 19 19 20 21 21 21 18 21 4 6 23 4 7 24 8 22 6 7 9 10 11 14 15 12 13 16 25 17 26 16 27 17 28 18 29 19 30 31 32 20 20 33 34 35 36 37 1.374 1.4501 1.4894 1.4139 1.0226 1.4894 1.4139 1.0226 1.5334 1.134 1.4368 1.4368 1.4191 1.3897 1.3897 1.4006 1.3961 1.4288 1.4288 1.416 1.0842 1.416 1.0842 1.376 1.0862 1.376 1.0862 1.3992 1.0881 1.405 1.0871 1.0912 1.0912 1.4132 1.3887 1.0908 1.0878 1.0978 1.0941 1.0941 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 4 4 6 4 4 7 2 2 2 3 3 8 6 6 7 2 2 5 3 3 5 4 4 14 5 5 12 6 6 16 7 7 17 9 9 16 9 9 17 8 8 18 8 8 19 10 10 12 11 11 13 1 1 14 15 15 20 18 18 19 1 1 1 35 35 36 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 21 6 23 23 7 24 24 3 8 22 8 22 22 7 9 9 5 10 10 5 11 11 14 15 15 12 13 13 16 25 25 17 26 26 16 27 27 17 28 28 18 29 29 19 30 30 12 31 31 13 32 32 14 20 20 20 33 33 19 34 34 35 36 37 36 37 37 117.9142 119.584 112.8666 116.0801 119.5842 112.8667 116.0803 112.1671 111.2778 105.8425 111.2785 105.8424 110.1392 121.1878 119.4016 119.4016 118.723 120.6655 120.5223 118.7229 120.6655 120.5223 120.1055 119.1323 120.7622 118.9118 118.9118 122.1758 119.2168 121.5004 119.2698 119.2168 121.5003 119.2698 120.3524 118.7229 120.9224 120.3524 118.723 120.9223 118.4188 120.2012 121.38 119.8524 120.8049 119.3427 121.5796 118.1528 120.2672 121.5796 118.1528 120.2672 125.4511 112.7919 121.757 120.734 119.5026 119.7634 118.4756 119.47 122.0545 101.6962 110.3641 110.3642 111.0561 111.056 111.8685 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 18 18 18 6 6 6 23 23 23 4 4 23 23 7 7 7 24 24 24 4 4 24 24 2 2 3 3 22 22 7 7 9 9 6 6 9 9 6 6 7 7 2 2 5 5 3 3 5 5 4 4 15 15 4 4 14 14 5 5 13 13 5 5 12 12 6 6 25 25 7 7 26 26 9 9 27 27 9 9 28 28 8 8 29 29 8 8 30 30 1 1 14 14 15 15 33 33 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 18 18 21 21 21 4 4 4 4 4 4 6 6 6 6 4 4 4 4 4 4 7 7 7 7 8 8 8 8 8 8 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 14 20 35 36 37 3 8 22 3 8 22 5 10 5 10 2 8 22 2 8 22 5 11 5 11 14 15 14 15 14 15 2 10 2 10 3 11 3 11 12 13 12 13 16 25 16 25 17 26 17 26 18 29 18 29 19 30 19 30 16 27 16 27 17 28 17 28 12 31 12 31 13 32 13 32 10 31 10 31 11 32 11 32 1 20 1 20 20 33 20 33 19 34 19 34 18 34 18 34 0.0003 -179.9996 -179.9997 62.0827 -62.0821 -34.7702 90.624 -149.7333 -176.7758 -51.3816 68.2611 20.2951 -163.1214 161.1337 -22.2828 34.7699 -90.6239 149.7331 176.7762 51.3825 -68.2606 -20.2944 163.1219 -161.1337 22.2825 -62.9477 117.0519 62.9402 -117.0602 179.9964 -0.004 -3.5432 179.8681 175.3618 -1.2268 3.5429 -179.8683 -175.3621 1.2267 0.6751 -179.5998 179.5999 -0.675 -175.0982 3.5759 1.4237 -179.9022 175.0985 -3.5754 -1.4236 179.9025 179.9996 -0.0002 0.0001 -179.9997 -179.9997 0.0005 -0.0001 -179.9999 -0.3647 -179.8242 179.9196 0.4601 0.3648 179.8243 -179.9195 -0.46 -1.1138 179.1156 -179.8178 0.4116 1.1138 -179.1155 179.8176 -0.4117 0.5806 -179.6535 -179.972 -0.2061 -0.5807 179.6534 179.9718 0.2059 -180.0 0.0 -0.0002 179.9998 0.0001 -180.0 179.9999 -0.0002 180.0 0.0 0.0 -180.0 0.0 180.0 -180.0 0.0 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 216 222 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 37 37 37 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= 64750 LenC2= 11432 LenP2D= 37327. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 3.69D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00323 0.00488 0.01028 0.01038 0.01087 0.01392 0.01478 0.01664 0.01728 0.01744 0.01787 0.01849 0.01952 0.01989 0.01995 0.02010 0.02027 0.02035 0.02065 0.02067 0.02071 0.02083 0.02090 0.02106 0.02123 0.02123 0.02127 0.02160 0.02210 0.02223 0.05853 0.06449 0.07285 0.09894 0.10591 0.13540 0.13645 0.15102 0.15998 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16006 0.16056 0.16119 0.16159 0.16729 0.19127 0.21920 0.21995 0.22101 0.22204 0.23376 0.23450 0.23685 0.23804 0.24259 0.24870 0.25342 0.25731 0.27334 0.29359 0.30639 0.31717 0.32348 0.33930 0.34342 0.34386 0.34674 0.34693 0.34740 0.34973 0.35114 0.35184 0.35256 0.35315 0.35433 0.35495 0.36484 0.37456 0.38115 0.39158 0.39724 0.40078 0.41294 0.41319 0.41779 0.42240 0.42336 0.43132 0.43928 0.44079 0.44904 0.45794 0.46126 0.46288 0.46566 0.47941 0.48785 0.49137 0.50875 RFO step: Lambda=-6.58428067D-07. 1 2 0.00064898 0.00000038 0.00000667 0.00000666 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 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 2.64874 2.77324 2.78902 2.64894 1.92823 2.78888 2.64897 1.92822 2.91335 2.09543 2.72108 2.72111 2.72469 2.66219 2.66220 2.68414 2.67096 2.71152 2.71153 2.69218 2.07224 2.69220 2.07224 2.64502 2.07018 2.64502 2.07018 2.67012 2.06596 2.67894 2.07369 2.07141 2.07141 2.68540 2.65661 2.07032 2.06760 2.07802 2.09194 2.09192 2.04907 2.13420 2.01279 2.05013 2.13430 2.01288 2.05018 1.89084 1.97502 1.87496 1.97537 1.87510 1.86732 2.08567 2.09863 2.09863 2.06490 2.12922 2.08849 2.06496 2.12918 2.08847 2.10499 2.08456 2.09364 2.07166 2.07167 2.13980 2.09118 2.09661 2.09538 2.09119 2.09662 2.09537 2.09618 2.08065 2.10632 2.09617 2.08063 2.10635 2.08722 2.08430 2.11167 2.09364 2.09277 2.09678 2.12020 2.07198 2.09100 2.12020 2.07198 2.09100 2.16879 2.01028 2.10412 2.10299 2.09583 2.08436 2.08476 2.07230 2.12613 1.83372 1.94285 1.94283 1.91675 1.91675 1.90974 0.00019 -3.14144 -3.14145 1.06802 -1.06775 -0.63244 1.57291 -2.65315 2.95458 -1.12326 0.93387 0.36188 -2.81653 3.04909 -0.12931 0.63199 -1.57316 2.65260 -2.95444 1.12359 -0.93383 -0.36100 2.81726 -3.04883 0.12943 -1.08261 2.05856 1.07705 -2.06498 3.13900 -0.00302 -0.01608 -3.12174 3.10088 -0.00478 0.01564 3.12145 -3.10131 0.00450 0.00704 -3.12361 3.12381 -0.00684 -3.10030 0.03768 0.00399 -3.14121 3.10064 -0.03732 -0.00380 3.14141 3.14103 -0.00061 -0.00013 3.14142 -3.14105 0.00064 0.00012 -3.14138 -0.00867 3.14145 3.12153 -0.01154 0.00864 -3.14148 -3.12155 0.01151 -0.00575 3.14001 3.13945 0.00203 0.00574 -3.14001 -3.13948 -0.00204 0.00813 -3.13768 3.14108 -0.00473 -0.00820 3.13759 -3.14114 0.00465 -3.14156 0.00007 0.00007 -3.14148 -0.00004 -3.14153 3.14146 -0.00003 -3.14155 0.00000 0.00000 3.14155 -0.00002 -3.14157 3.14147 -0.00007 0.00003 0.00008 -0.00013 -0.00008 0.00002 -0.00014 -0.00008 0.00002 0.00004 -0.00003 -0.00004 -0.00004 -0.00007 -0.00005 -0.00005 0.00000 -0.00006 0.00005 0.00005 0.00008 0.00003 0.00008 0.00003 0.00000 0.00002 0.00000 0.00002 0.00014 0.00001 0.00004 0.00003 0.00001 0.00001 0.00006 -0.00004 0.00002 0.00002 0.00002 0.00002 0.00002 0.00029 0.00007 -0.00005 -0.00001 0.00007 -0.00005 -0.00001 -0.00003 -0.00002 0.00003 -0.00001 0.00003 0.00001 0.00000 0.00000 0.00000 -0.00004 0.00002 0.00002 -0.00004 0.00002 0.00002 -0.00011 0.00009 0.00002 0.00003 0.00003 -0.00005 0.00000 0.00003 -0.00003 0.00000 0.00003 -0.00003 -0.00003 -0.00003 0.00006 -0.00003 -0.00003 0.00006 0.00004 -0.00004 0.00000 -0.00002 0.00003 -0.00001 -0.00002 -0.00003 0.00006 -0.00002 -0.00003 0.00006 0.00015 -0.00004 -0.00011 0.00002 -0.00004 0.00001 0.00005 -0.00005 0.00000 0.00005 -0.00001 -0.00001 -0.00002 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00002 0.00000 0.00003 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00003 0.00002 0.00000 -0.00003 0.00002 0.00000 0.00001 0.00001 0.00001 0.00001 0.00003 0.00003 -0.00003 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00008 -0.00008 -0.00025 -0.00017 -0.00017 -0.00003 -0.00015 0.00015 0.00015 0.00024 0.00003 0.00025 0.00003 -0.00008 0.00003 -0.00008 0.00003 0.00026 0.00000 0.00013 0.00003 0.00002 0.00002 0.00018 -0.00010 0.00004 0.00002 0.00005 0.00001 0.00001 0.00110 0.00042 -0.00030 0.00004 0.00044 -0.00029 0.00004 0.00004 -0.00037 0.00027 -0.00034 0.00029 0.00018 0.00011 -0.00005 -0.00005 -0.00014 0.00007 0.00007 -0.00014 0.00007 0.00007 -0.00035 0.00029 0.00006 0.00014 0.00014 -0.00027 0.00000 0.00024 -0.00024 0.00000 0.00024 -0.00024 -0.00010 -0.00025 0.00035 -0.00010 -0.00025 0.00035 0.00015 -0.00008 -0.00007 -0.00010 0.00022 -0.00012 -0.00006 -0.00027 0.00033 -0.00006 -0.00027 0.00033 0.00048 -0.00018 -0.00030 0.00009 -0.00023 0.00014 0.00011 -0.00024 0.00013 0.00020 -0.00006 -0.00007 -0.00013 -0.00013 0.00017 -0.00002 -0.00001 0.00006 0.00012 -0.00001 0.00112 0.00044 0.00062 0.00073 0.00004 0.00023 -0.00062 -0.00056 -0.00030 -0.00024 -0.00116 -0.00046 -0.00067 -0.00070 0.00000 -0.00021 0.00069 0.00064 0.00030 0.00025 0.00007 0.00005 -0.00044 -0.00046 -0.00017 -0.00019 0.00012 0.00006 0.00008 0.00002 -0.00016 -0.00011 -0.00011 -0.00006 0.00003 0.00003 -0.00001 -0.00001 -0.00009 0.00003 -0.00003 0.00009 0.00012 -0.00001 0.00007 -0.00006 -0.00004 -0.00003 -0.00002 -0.00001 0.00005 0.00005 0.00003 0.00003 -0.00007 0.00008 -0.00006 0.00008 0.00008 -0.00007 0.00007 -0.00008 -0.00001 -0.00005 -0.00013 -0.00017 0.00000 0.00003 0.00013 0.00017 0.00006 0.00010 -0.00009 -0.00005 -0.00007 -0.00011 0.00009 0.00005 0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 2.64862 2.77341 2.78871 2.64881 1.92822 2.78855 2.64884 1.92821 2.91360 2.09537 2.72100 2.72103 2.72444 2.66202 2.66203 2.68411 2.67081 2.71167 2.71168 2.69242 2.07226 2.69245 2.07227 2.64494 2.07021 2.64494 2.07021 2.67037 2.06596 2.67907 2.07372 2.07143 2.07142 2.68557 2.65650 2.07036 2.06762 2.07807 2.09194 2.09192 2.05017 2.13463 2.01249 2.05017 2.13473 2.01259 2.05022 1.89088 1.97465 1.87523 1.97503 1.87539 1.86750 2.08577 2.09858 2.09857 2.06476 2.12929 2.08856 2.06482 2.12925 2.08855 2.10464 2.08485 2.09370 2.07179 2.07181 2.13952 2.09118 2.09686 2.09514 2.09119 2.09686 2.09512 2.09608 2.08040 2.10667 2.09607 2.08038 2.10670 2.08737 2.08423 2.11159 2.09353 2.09299 2.09666 2.12014 2.07172 2.09133 2.12014 2.07171 2.09133 2.16927 2.01010 2.10382 2.10308 2.09560 2.08450 2.08487 2.07206 2.12626 1.83392 1.94279 1.94277 1.91663 1.91662 1.90991 0.00017 -3.14145 -3.14140 1.06814 -1.06776 -0.63132 1.57334 -2.65253 2.95530 -1.12322 0.93409 0.36126 -2.81709 3.04880 -0.12955 0.63083 -1.57362 2.65194 -2.95515 1.12359 -0.93404 -0.36031 2.81789 -3.04852 0.12968 -1.08253 2.05861 1.07660 -2.06544 3.13883 -0.00321 -0.01596 -3.12168 3.10096 -0.00476 0.01549 3.12135 -3.10143 0.00443 0.00707 -3.12358 3.12380 -0.00685 -3.10039 0.03772 0.00396 -3.14112 3.10076 -0.03733 -0.00373 3.14136 3.14099 -0.00064 -0.00015 3.14140 -3.14100 0.00069 0.00014 -3.14135 -0.00874 3.14152 3.12146 -0.01146 0.00872 -3.14155 -3.12148 0.01143 -0.00576 3.13997 3.13932 0.00186 0.00573 -3.13997 -3.13935 -0.00187 0.00819 -3.13758 3.14098 -0.00478 -0.00827 3.13747 -3.14105 0.00470 -3.14155 0.00007 0.00007 -3.14149 -0.00005 -3.14155 3.14144 -0.00005 -3.14154 0.00000 0.00002 3.14156 -0.00003 -3.14157 3.14147 -0.00007 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000293 0.000041 0.004217 0.000649 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.923855e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 2 2 2 3 3 3 4 4 5 5 5 6 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 18 19 19 20 21 21 21 18 21 4 6 23 4 7 24 8 22 6 7 9 10 11 14 15 12 13 16 25 17 26 16 27 17 28 18 29 19 30 31 32 20 20 33 34 35 36 37 1.4017 1.4675 1.4759 1.4018 1.0204 1.4758 1.4018 1.0204 1.5417 1.1089 1.4399 1.4399 1.4418 1.4088 1.4088 1.4204 1.4134 1.4349 1.4349 1.4246 1.0966 1.4247 1.0966 1.3997 1.0955 1.3997 1.0955 1.413 1.0933 1.4176 1.0973 1.0961 1.0961 1.4211 1.4058 1.0956 1.0941 1.0996 1.107 1.107 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 4 4 6 4 4 7 2 2 2 3 3 8 6 6 7 2 2 5 3 3 5 4 4 14 5 5 12 6 6 16 7 7 17 9 9 16 9 9 17 8 8 18 8 8 19 10 10 12 11 11 13 1 1 14 15 15 20 18 18 19 1 1 1 35 35 36 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 21 6 23 23 7 24 24 3 8 22 8 22 22 7 9 9 5 10 10 5 11 11 14 15 15 12 13 13 16 25 25 17 26 26 16 27 27 17 28 28 18 29 29 19 30 30 12 31 31 13 32 32 14 20 20 20 33 33 19 34 34 35 36 37 36 37 37 117.4031 122.2808 115.3245 117.4635 122.2862 115.3296 117.4666 108.337 113.1606 107.4273 113.1804 107.4356 106.9895 119.4998 120.2426 120.2424 118.3099 121.9952 119.6615 118.3132 121.993 119.6607 120.607 119.4363 119.9567 118.6973 118.6982 122.6014 119.8159 120.1271 120.0567 119.8165 120.1275 120.0557 120.1021 119.2127 120.6833 120.1016 119.2115 120.685 119.5887 119.4217 120.9896 119.9565 119.9067 120.1368 121.4783 118.7158 119.8055 121.4784 118.7157 119.8055 124.2624 115.1803 120.5572 120.4927 120.0822 119.4251 119.4482 118.7338 121.818 105.0646 111.3171 111.3161 109.8217 109.8217 109.42 -DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 21 21 18 18 18 6 6 6 23 23 23 4 4 23 23 7 7 7 24 24 24 4 4 24 24 2 2 3 3 22 22 7 7 9 9 6 6 9 9 6 6 7 7 2 2 5 5 3 3 5 5 4 4 15 15 4 4 14 14 5 5 13 13 5 5 12 12 6 6 25 25 7 7 26 26 9 9 27 27 9 9 28 28 8 8 29 29 8 8 30 30 1 1 14 14 15 15 33 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 18 18 21 21 21 4 4 4 4 4 4 6 6 6 6 4 4 4 4 4 4 7 7 7 7 8 8 8 8 8 8 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 14 20 35 36 37 3 8 22 3 8 22 5 10 5 10 2 8 22 2 8 22 5 11 5 11 14 15 14 15 14 15 2 10 2 10 3 11 3 11 12 13 12 13 16 25 16 25 17 26 17 26 18 29 18 29 19 30 19 30 16 27 16 27 17 28 17 28 12 31 12 31 13 32 13 32 10 31 10 31 11 32 11 32 1 20 1 20 20 33 20 33 19 34 19 34 18 34 18 0.0109 -179.9915 -179.9919 61.1929 -61.1773 -36.2363 90.1209 -152.0145 169.2847 -64.358 53.5066 20.734 -161.3752 174.7003 -7.409 36.2101 -90.1356 151.9829 -169.2772 64.3771 -53.5044 -20.6838 161.4168 -174.685 7.4157 -62.0287 117.9466 61.7102 -118.3145 179.8515 -0.1731 -0.9211 -178.8625 177.6674 -0.274 0.8963 178.8461 -177.6921 0.2577 0.4032 -178.9696 178.9811 -0.3917 -177.6341 2.1591 0.2289 -179.9779 177.6539 -2.1384 -0.218 179.9898 179.9675 -0.0348 -0.0077 179.9899 -179.9689 0.0366 0.0066 -179.9879 -0.4965 179.9916 178.8504 -0.6615 0.4952 -179.9934 -178.8517 0.6597 -0.3294 179.9094 179.8773 0.1161 0.3286 -179.9091 -179.879 -0.1167 0.4658 -179.7755 179.9704 -0.271 -0.4699 179.7704 -179.9741 0.2662 -179.9982 0.0043 0.0042 -179.9933 -0.0021 -179.9965 179.9924 -0.0019 -179.9975 -0.0001 0.0002 179.9975 -0.0013 -179.9986 179.9931 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 260.2053999999998 AuxInfo=1/0/N:21,19,16,17,12,13,15,20,10,11,14,9,8,18,6,7,5,4,2,3,1/E:(3,4)(5,6)(9,10)(15,16)(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:37ONNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;s2s3;;s2s5;s3s5;s4;s5;s6;s7;s9;s9;s8;s8;s10s12;s11s13;s1s14;s15;s18s19;s1;s4;s2;s3;s10;s11;s12;s13;s14;s15;s16;s17;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.407928 0.000000 5.407881 2.472026 0.000000 5.006201 1.489438 1.489437 0.000000 5.458062 2.452815 2.452814 2.875439 0.000000 5.422604 1.413928 2.861415 2.509390 1.436826 0.000000 5.422563 2.861416 1.413927 2.509391 1.436826 2.503415 0.000000 3.704410 2.495496 2.495507 1.533436 3.689682 3.334857 3.334870 0.000000 6.080918 3.746335 3.746335 4.291018 1.419126 2.465853 2.465853 4.987716 0.000000 5.979499 2.436116 4.250762 3.773332 2.454345 1.389670 3.770886 4.423641 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4.960224 2.829770 4.269496 2.451562 5.597736 2.456122 5.120601 1.424652 3.784486 1.399682 5.258525 6.890558 4.911485 0.000000 1.401651 4.458758 4.457717 3.867627 4.957208 4.791584 4.791052 2.448657 5.852165 5.545551 5.544914 6.479377 6.479156 1.412965 2.823851 6.339606 6.339135 0.000000 3.680973 4.785246 4.787855 3.859789 6.141836 5.713787 5.716413 2.451223 7.362196 6.614143 6.618840 8.072327 8.074339 2.830561 1.417636 7.740175 7.744241 2.441316 0.000000 2.383049 5.145662 5.146670 4.378381 6.079426 5.775597 5.776970 2.836794 7.112408 6.563900 6.566548 7.759142 7.760342 2.461195 2.451235 7.511814 7.514200 1.421051 1.405816 0.000000 1.467537 5.458819 5.454913 5.275802 4.943407 5.123985 5.120165 4.295553 5.231241 5.547486 5.540806 5.648383 5.645102 2.875734 5.125216 5.791868 5.785590 2.451882 4.891914 3.727436 0.000000 5.892495 2.094773 2.094816 1.108855 3.843533 3.357736 3.357725 2.146010 5.283417 4.547811 4.547794 6.102753 6.102757 3.451689 2.565987 5.792711 5.792704 4.594647 3.982117 4.811888 6.266319 0.000000 5.728115 1.020375 3.316712 2.123142 3.352854 2.079751 3.831282 2.841156 4.571838 2.638140 5.240044 4.830350 5.814505 3.532111 3.626044 4.052283 6.071372 4.680159 4.756398 5.201741 5.838062 2.418020 0.000000 5.724772 3.316741 1.020368 2.123126 3.352919 3.831356 2.079794 2.841652 4.571888 5.240114 2.638171 5.814550 4.830401 3.528764 3.631077 6.071430 4.052325 4.678596 4.761134 5.203650 5.831833 2.418138 4.161826 0.000000 6.414407 2.712852 4.868439 4.147933 3.460771 2.176669 4.661145 4.740138 3.959869 1.096580 5.902291 3.450706 5.394168 4.776012 5.762115 2.190204 6.191665 5.821799 6.654984 6.688231 6.040889 4.733912 2.459034 5.870918 0.000000 6.410960 4.868365 2.712826 4.148036 3.460788 4.661151 2.176679 4.741302 3.959868 5.902300 1.096582 5.394162 3.450709 4.772990 5.767998 6.191668 2.190206 5.821016 6.661505 6.691891 6.032441 4.733905 5.870862 2.459062 6.828837 0.000000 7.343617 5.352409 5.892363 6.254486 3.466697 3.951616 4.682581 6.868423 2.189360 3.457927 4.944947 1.095490 2.754273 6.309889 8.260956 2.173503 4.145368 7.324295 9.055175 8.652771 6.200197 7.179277 5.911381 6.745605 4.355205 6.024278 0.000000 7.342557 5.892288 5.352464 6.254520 3.466703 4.682564 3.951643 6.868746 2.189353 4.944934 3.457948 2.754255 1.095490 6.309078 8.262506 4.145353 2.173519 7.324112 9.056991 8.653867 6.197204 7.179276 6.745550 5.911435 6.024265 4.355223 2.536883 0.000000 2.773807 3.012366 3.007416 2.767847 2.813612 2.885961 2.881041 2.176774 3.671760 3.753712 3.746460 4.386611 4.383495 1.093260 3.439675 4.412674 4.406598 2.186871 3.923781 3.456947 2.562701 3.821745 3.575447 3.568306 4.330524 4.321858 5.271077 5.268474 0.000000 5.319525 3.799265 3.803370 2.746246 5.595084 5.055624 5.059001 2.179115 6.998759 6.099503 6.105146 7.777176 7.779465 3.447946 1.097350 7.386157 7.390837 3.921201 2.185393 3.443848 6.200303 2.290231 3.748739 3.756104 6.102696 6.110547 8.844696 8.846726 4.344690 0.000000 7.291444 4.628611 6.145455 5.923105 3.925825 3.435121 5.365511 6.498863 3.450350 2.175255 6.194084 2.164688 4.677146 6.126571 7.732252 1.096145 5.894200 7.104239 8.524870 8.256042 6.431615 6.710649 4.757058 7.144990 2.500560 7.272296 2.503570 4.857156 5.311960 8.229239 0.000000 7.288548 6.145366 4.628617 5.923183 3.925836 5.365502 3.435135 6.499761 3.450347 6.194084 2.175262 4.677141 2.164684 6.124299 7.736686 5.894200 1.096142 7.103707 8.530038 8.259109 6.423828 6.710632 7.144927 4.757084 7.272291 2.500553 4.857176 2.503596 5.304985 8.235090 6.828904 0.000000 4.547793 5.679703 5.683186 4.734845 7.179429 6.703565 6.706965 3.444224 8.430375 7.584722 7.590867 9.136955 9.139606 3.926122 2.183327 8.757953 8.763322 3.433265 1.095564 2.165617 5.854637 4.659096 5.556210 5.562568 7.544507 7.553121 10.130781 10.133200 5.019345 2.517721 9.517715 9.524617 0.000000 2.562109 6.205062 6.206148 5.472276 7.066127 6.781564 6.783060 3.930615 8.018181 7.489601 7.492557 8.618128 8.619500 3.440911 3.453819 8.376151 8.378874 2.170580 2.189821 1.094126 4.026500 5.888243 6.218473 6.220534 7.582022 7.586131 9.460224 9.461499 4.347270 4.362764 9.065452 9.069004 2.521018 0.000000 2.049813 6.527424 6.523476 6.375197 5.908688 6.125060 6.121193 5.362486 6.028817 6.428492 6.421511 6.339405 6.335861 3.948062 6.104805 6.528240 6.521492 3.327343 5.713822 4.432594 1.099639 7.360314 6.875659 6.869263 6.901668 6.892710 6.752083 6.748752 3.656240 7.193952 7.064516 7.055925 6.597598 4.490737 0.000000 2.135482 4.912623 5.330370 5.022644 4.450530 4.446472 4.921778 4.216199 4.682033 4.656188 5.522587 4.877525 5.319589 2.860692 5.175033 4.864179 5.696955 2.775038 5.120769 4.096364 1.107004 6.044302 5.214388 5.884958 5.096455 6.180737 5.449039 5.851088 2.356334 6.204912 5.425757 6.455096 6.123066 4.523830 1.805610 0.000000 2.135463 5.335260 4.908641 5.022515 4.453851 4.928342 4.444089 4.215901 4.686843 5.532657 4.650533 5.328386 4.878682 2.860324 5.174828 5.707949 4.860475 2.774908 5.120689 4.096356 1.106996 6.043324 5.891691 5.207002 6.191770 5.087660 5.860108 5.451151 2.355695 6.204657 6.467616 5.420135 6.123006 4.523924 1.805603 1.807152 0.000000 0.4872157 0.2244209 0.2144252 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= 240 240 240 240 241 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 64750 LenC2= 11418 LenP2D= 37122. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 3.84D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 240 240 240 240 240 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -878.766125964486 -878.876338158553 -0.110212194068 -878.981173490987 -0.104835332434 -878.304215595225 0.676957895763 -878.991392487730 -0.687176892505 -879.071057645536 -0.079665157806 -879.071715505143 -0.000657859607 -879.071821508581 -0.000106003438 -879.071839036589 -0.000017528008 -879.071843266241 -0.000004229651 -879.071866209705 -0.000022943464 -879.071866760945 -0.000000551240 -879.071866665717 0.000000095227 -879.071866804684 -0.000000138967 -879.071866811609 -0.000000006924 -879.071866811926 -0.000000000317 -879.071866812077 -0.000000000151 -879.071866812092 -0.000000000015 -879.071866812 18 8.753519588959e+02 -5.237932504644e+03 1.887207397364e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=439654458. IVT= 197220 IEndB= 197220 NGot= 939524096 MDV= 507043971 LenX= 507043971 LenY= 506984966 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.84225748e-01 -6.45830582e-02 5.55425893e-04 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 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.004306643 -0.010541096 0.000084515 -0.005316000 -0.006858156 0.014903575 -0.005296374 -0.007067921 -0.014796501 0.005619563 0.016968464 -0.000140454 0.006093012 0.007387110 -0.000063257 0.012630549 0.013703874 0.005480412 0.012619517 0.013603565 -0.005696134 -0.009269826 0.017885152 -0.000139867 -0.007570622 -0.007730668 0.000061361 -0.005410847 -0.004170975 -0.003535593 -0.005410124 -0.004108274 0.003598012 -0.007397196 -0.004721299 0.012446295 -0.007400081 -0.004919207 -0.012368678 -0.003903073 -0.008875942 0.000070322 0.005338931 0.005224658 -0.000045990 0.002701633 0.000314111 -0.016204014 0.002697693 0.000572962 0.016201808 0.010301503 -0.000488730 0.000005226 0.010996602 0.006800485 -0.000057530 0.000507813 0.000663816 -0.000005581 0.009531824 -0.008732204 0.000070082 0.000955657 -0.015622067 0.000127598 -0.000785955 0.002381313 -0.000347638 -0.000785817 0.002385505 0.000311453 0.004244137 0.003678005 -0.005933814 0.004242014 0.003778035 0.005878083 -0.005133709 -0.003910609 -0.000136943 -0.005135469 -0.003909395 0.000196480 -0.002726391 -0.001434697 0.000020057 -0.001063612 0.006559735 -0.000050135 -0.001800395 -0.001599576 -0.002632847 -0.001800676 -0.001555153 0.002656110 0.003465759 0.000992741 -0.000007731 0.002009899 -0.003336481 0.000026612 -0.007421184 -0.003695933 0.000030030 -0.007317405 0.000149586 -0.004759942 -0.007317993 0.000229264 0.004754620 0.017885152 0.006663615 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -879.081704931897 -879.081804661310 -0.000099729413 -879.081803257469 0.000001403841 -879.081835319485 -0.000032062016 -879.081835193961 0.000000125524 -879.081835490578 -0.000000296617 -879.081835996666 -0.000000506088 -879.081836022243 -0.000000025578 -879.081836023314 -0.000000001070 -879.081836023487 -0.000000000173 -879.081836023496 -0.000000000009 -879.081836023 11 8.746345604662e+02 -5.209409868525e+03 1.873423587304e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=439654458. IVT= 197220 IEndB= 197220 NGot= 939524096 MDV= 507043971 LenX= 507043971 LenY= 506984966 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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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 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 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 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 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 1.13233 0.85936 0.94533 0.90331 1.10130 1.01782 1.30923 0.28816 0.23200 0.48068 1.15909 0.83118 0.81228 0.76311 1.02448 1.14086 0.95370 0.21807 0.35213 0.14703 1.15909 0.83118 0.81222 0.76317 1.02445 1.14017 0.95451 0.21798 0.35183 0.14756 1.17438 0.81400 0.72877 0.70153 0.85194 0.95368 0.76076 0.07986 0.24099 0.10671 1.17420 0.81380 0.74002 0.46765 0.88594 0.87787 0.89070 0.06237 0.12402 -0.06033 1.17437 0.81389 0.76396 0.31641 0.81935 0.80000 0.95896 0.05977 0.07513 -0.12112 1.17437 0.81389 0.76395 0.31640 0.81936 0.79994 0.95900 0.05969 0.07508 -0.12106 1.17442 0.81388 0.75649 0.37656 0.90917 0.90182 0.76901 -0.22146 -0.28977 0.21905 1.17437 0.81380 0.75666 0.44557 0.85082 0.81930 0.93242 -0.16022 -0.01096 -0.09449 1.17428 0.81416 0.73996 0.54692 0.87971 0.85570 0.90729 0.18114 0.23399 0.13235 1.17428 0.81416 0.73995 0.54695 0.87971 0.85605 0.90696 0.18115 0.23493 0.13162 1.17433 0.81405 0.74491 0.56144 0.87574 0.84741 0.90509 0.22572 0.23982 0.11129 1.17433 0.81405 0.74490 0.56146 0.87573 0.84755 0.90496 0.22569 0.24025 0.11092 1.17427 0.81393 0.74212 0.58281 0.93451 0.91299 0.80228 0.17647 0.08692 0.27049 1.17435 0.81409 0.74590 0.57332 0.91173 0.92951 0.78450 0.08205 0.21687 0.27390 1.17442 0.81414 0.75500 0.52136 0.84846 0.81469 0.93892 0.09491 0.15206 0.09511 1.17442 0.81414 0.75500 0.52134 0.84847 0.81462 0.93898 0.09497 0.15069 0.09645 1.17448 0.81394 0.77567 0.31863 0.96370 0.76279 0.80056 -0.11071 -0.01778 0.20585 1.17442 0.81415 0.75561 0.51795 0.93694 0.91627 0.75138 0.11343 -0.03607 0.24633 1.17435 0.81411 0.75022 0.55820 0.91533 0.92758 0.78153 0.13053 0.07384 0.24697 1.17435 0.81431 0.74850 0.69153 0.75142 0.91504 0.96853 0.08622 0.19797 0.19276 0.51808 0.23541 0.49870 0.21250 0.49869 0.21250 0.51519 0.26527 0.51519 0.26525 0.51598 0.24855 0.51598 0.24854 0.51379 0.20902 0.51572 0.25426 0.51677 0.26466 0.51677 0.26466 0.51604 0.25634 0.51131 0.23471 0.51308 0.24393 0.51116 0.25882 0.51117 0.25888 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 O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.269533 -0.401925 -0.402160 -0.412618 0.023776 0.339275 0.339384 0.590823 0.472724 -0.465519 -0.465754 -0.499791 -0.499836 -0.496782 -0.506200 -0.209076 -0.209079 0.312885 -0.190409 -0.372661 -0.540612 0.246504 0.288804 0.288809 0.219532 0.219554 0.235473 0.235476 0.277193 0.230022 0.218575 0.218577 0.227626 0.253982 0.242990 0.230025 0.229944 0.00000 6.62679412e-01 3.06944786e-01 -8.38594351e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.6844 0.7802 -0.0021 1.8563 -126.6067 -114.6104 -113.9003 13.5165 -0.1180 -0.0226 -8.2342 3.7620 4.4722 13.5165 -0.1180 -0.0226 29.8131 -4.1909 -0.2127 14.4436 -2.0385 -0.1079 -19.5936 14.4254 0.3181 -0.3067 -4672.8615 -1496.6164 -1247.2927 224.5314 -2.4131 74.1294 0.7001 -0.5964 2.6495 -1104.4932 -1071.2727 -492.6911 0.4818 0.0360 38.4591 0 -879.081836 8.735E-9 6.648E-5 -6.1219476,2.7969907,3.3249569,10.0491886,-0.0877106,-0.0167743 C01 [X(C18H16N2O1)] 0.6626794 0.3069448 -0.0008386 @ -0.000021140 0.000121606 -0.000001673 -0.000051134 -0.000140747 0.000195504 -0.000047308 -0.000144733 -0.000201082 -0.000123659 0.000208360 0.000005387 0.000000303 -0.000002931 0.000000855 0.000002302 0.000023044 -0.000060797 0.000002392 0.000023008 0.000058436 0.000106293 0.000018294 -0.000002547 0.000131759 0.000102150 -0.000000507 0.000087483 0.000081853 0.000087053 0.000087045 0.000083058 -0.000087890 -0.000017761 -0.000024352 -0.000066694 -0.000017642 -0.000022774 0.000067865 -0.000038653 0.000161238 -0.000001014 -0.000085158 -0.000009526 -0.000000715 -0.000085573 -0.000071424 0.000016913 -0.000085305 -0.000071010 -0.000016050 0.000052606 -0.000225664 0.000003547 0.000020631 -0.000119414 0.000000111 0.000020454 0.000158964 -0.000001486 0.000022469 -0.000117544 0.000001829 0.000003233 -0.000034966 -0.000000906 0.000036015 -0.000006562 -0.000003626 0.000035683 -0.000005422 0.000003701 -0.000008403 -0.000004615 -0.000038986 -0.000008818 -0.000002101 0.000038897 -0.000018136 -0.000009823 0.000041489 -0.000018016 -0.000010137 -0.000040517 -0.000019289 0.000010939 0.000000907 0.000021155 0.000024113 0.000000211 0.000026581 0.000021748 -0.000025382 0.000026707 0.000023592 0.000025626 0.000004599 0.000028682 -0.000000973 0.000000543 -0.000034650 0.000000387 -0.000030453 -0.000025401 0.000001439 -0.000006341 -0.000004205 -0.000020981 -0.000005465 -0.000002649 0.000021667 260.2053999999998 AuxInfo=1/0/N:21,19,16,17,12,13,15,20,10,11,14,9,8,18,6,7,5,4,2,3,1/E:(3,4)(5,6)(9,10)(15,16)(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:37ONNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;s2s3;;s2s5;s3s5;s4;s5;s6;s7;s9;s9;s8;s8;s10s12;s11s13;s1s14;s15;s18s19;s1;s4;s2;s3;s10;s11;s12;s13;s14;s15;s16;s17;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000256656 EM64L-G09RevD.01 23-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C18H16N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 260.2053999999998 0 1 AuxInfo=1/0/N:21,19,16,17,12,13,15,20,10,11,14,9,8,18,6,7,5,4,2,3,1/E:(3,4)(5,6)(9,10)(15,16)(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:37ONNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;s2s3;;s2s5;s3s5;s4;s5;s6;s7;s9;s9;s8;s8;s10s12;s11s13;s1s14;s15;s18s19;s1;s4;s2;s3;s10;s11;s12;s13;s14;s15;s16;s17;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29332.inp" -scrdir="/scratch/" chk=000256656-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 000256656 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000267 0.000072 0.022416 0.006779 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.179972e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1582.2698413926 242 568 242 73 73 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 37 37 37 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 0 260.2053999999998 AuxInfo=1/0/N:21,19,16,17,12,13,15,20,10,11,14,9,8,18,6,7,5,4,2,3,1/E:(3,4)(5,6)(9,10)(15,16)(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:37ONNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;s2s3;;s2s5;s3s5;s4;s5;s6;s7;s9;s9;s8;s8;s10s12;s11s13;s1s14;s15;s18s19;s1;s4;s2;s3;s10;s11;s12;s13;s14;s15;s16;s17;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.479328 0.000000 5.477227 2.393065 0.000000 5.061409 1.475886 1.475811 0.000000 5.541225 2.439833 2.439903 2.908369 0.000000 5.518090 1.401758 2.813985 2.520509 1.439933 0.000000 5.516435 2.813901 1.401774 2.520522 1.439949 2.487742 0.000000 3.762851 2.518898 2.519123 1.541681 3.747858 3.381500 3.381968 0.000000 6.144616 3.763037 3.763098 4.343581 1.441843 2.498737 2.498748 5.054664 0.000000 6.081480 2.458091 4.222477 3.799003 2.462882 1.408772 3.773293 4.480706 2.863387 0.000000 6.078811 4.222387 2.458082 3.799067 2.462890 3.773285 1.408777 4.481562 2.863384 4.925377 0.000000 6.652710 4.257014 4.913916 5.186251 2.474801 2.856136 3.797337 5.841411 1.434875 2.463980 4.297605 0.000000 6.651530 4.913850 4.257067 5.186292 2.474817 3.797335 2.856161 5.841782 1.434881 4.297613 2.463989 2.517213 0.000000 2.488184 3.142560 3.140301 2.573737 3.627759 3.470922 3.469231 1.420387 4.664854 4.392390 4.389979 5.382119 5.381163 0.000000 4.222497 3.585582 3.588417 2.552707 5.130112 4.661405 4.663941 1.413413 6.461805 5.682866 5.687138 7.225079 7.226831 2.453609 0.000000 6.620286 3.749164 5.080378 4.960157 2.829756 2.451541 4.269501 5.597004 2.456125 1.424641 5.120597 1.399683 3.784493 5.260461 6.886995 0.000000 6.617939 5.080296 3.749188 4.960224 2.829769 4.269495 2.451562 5.597736 2.456122 5.120601 1.424652 3.784487 1.399681 5.258525 6.890558 4.911485 0.000000 1.401652 4.458759 4.457717 3.867627 4.957208 4.791584 4.791052 2.448657 5.852165 5.545551 5.544914 6.479377 6.479156 1.412965 2.823851 6.339606 6.339135 0.000000 3.680974 4.785246 4.787855 3.859789 6.141837 5.713787 5.716413 2.451223 7.362197 6.614143 6.618840 8.072328 8.074339 2.830562 1.417636 7.740175 7.744241 2.441317 0.000000 2.383050 5.145663 5.146670 4.378381 6.079426 5.775597 5.776970 2.836794 7.112409 6.563900 6.566548 7.759143 7.760342 2.461195 2.451235 7.511814 7.514201 1.421051 1.405816 0.000000 1.467537 5.458819 5.454913 5.275802 4.943407 5.123984 5.120164 4.295552 5.231241 5.547485 5.540806 5.648383 5.645101 2.875733 5.125216 5.791867 5.785590 2.451883 4.891915 3.727436 0.000000 5.892495 2.094773 2.094816 1.108855 3.843533 3.357736 3.357724 2.146011 5.283417 4.547810 4.547794 6.102753 6.102756 3.451689 2.565987 5.792711 5.792704 4.594647 3.982118 4.811889 6.266319 0.000000 5.728115 1.020375 3.316713 2.123142 3.352855 2.079752 3.831282 2.841156 4.571839 2.638140 5.240044 4.830351 5.814505 3.532112 3.626044 4.052284 6.071373 4.680159 4.756398 5.201741 5.838061 2.418020 0.000000 5.724772 3.316741 1.020367 2.123126 3.352919 3.831356 2.079794 2.841652 4.571888 5.240114 2.638170 5.814550 4.830401 3.528764 3.631076 6.071431 4.052324 4.678596 4.761134 5.203649 5.831833 2.418137 4.161827 0.000000 6.414407 2.712852 4.868440 4.147932 3.460771 2.176669 4.661144 4.740138 3.959869 1.096579 5.902290 3.450706 5.394168 4.776012 5.762115 2.190204 6.191665 5.821799 6.654984 6.688231 6.040888 4.733911 2.459034 5.870918 0.000000 6.410960 4.868365 2.712826 4.148036 3.460788 4.661150 2.176680 4.741302 3.959869 5.902300 1.096583 5.394162 3.450709 4.772989 5.767998 6.191668 2.190206 5.821016 6.661505 6.691891 6.032440 4.733904 5.870863 2.459062 6.828837 0.000000 7.343617 5.352410 5.892364 6.254487 3.466697 3.951616 4.682582 6.868423 2.189360 3.457927 4.944947 1.095490 2.754273 6.309889 8.260956 2.173503 4.145368 7.324296 9.055175 8.652771 6.200197 7.179277 5.911382 6.745605 4.355206 6.024278 0.000000 7.342557 5.892289 5.352465 6.254520 3.466702 4.682564 3.951643 6.868746 2.189353 4.944934 3.457948 2.754255 1.095491 6.309077 8.262506 4.145353 2.173520 7.324112 9.056992 8.653867 6.197204 7.179276 6.745550 5.911435 6.024265 4.355223 2.536882 0.000000 2.773807 3.012367 3.007417 2.767847 2.813613 2.885961 2.881041 2.176774 3.671761 3.753712 3.746461 4.386612 4.383495 1.093260 3.439675 4.412674 4.406599 2.186871 3.923781 3.456947 2.562701 3.821746 3.575448 3.568306 4.330524 4.321858 5.271078 5.268474 0.000000 5.319526 3.799265 3.803370 2.746246 5.595084 5.055623 5.059000 2.179115 6.998759 6.099503 6.105145 7.777176 7.779464 3.447946 1.097350 7.386157 7.390837 3.921201 2.185393 3.443848 6.200303 2.290231 3.748738 3.756103 6.102695 6.110546 8.844696 8.846726 4.344690 0.000000 7.291444 4.628612 6.145456 5.923106 3.925826 3.435121 5.365511 6.498864 3.450350 2.175255 6.194084 2.164688 4.677146 6.126572 7.732253 1.096146 5.894201 7.104240 8.524871 8.256043 6.431616 6.710649 4.757058 7.144991 2.500560 7.272297 2.503571 4.857156 5.311961 8.229239 0.000000 7.288548 6.145366 4.628617 5.923183 3.925836 5.365502 3.435136 6.499761 3.450347 6.194084 2.175262 4.677141 2.164684 6.124299 7.736686 5.894200 1.096142 7.103707 8.530038 8.259110 6.423828 6.710631 7.144928 4.757084 7.272291 2.500553 4.857176 2.503596 5.304986 8.235090 6.828904 0.000000 4.547794 5.679703 5.683186 4.734845 7.179430 6.703565 6.706965 3.444224 8.430376 7.584722 7.590868 9.136956 9.139606 3.926122 2.183327 8.757953 8.763322 3.433265 1.095564 2.165617 5.854638 4.659097 5.556210 5.562568 7.544507 7.553121 10.130782 10.133200 5.019345 2.517722 9.517716 9.524617 0.000000 2.562109 6.205062 6.206148 5.472276 7.066127 6.781564 6.783060 3.930615 8.018181 7.489600 7.492558 8.618129 8.619500 3.440911 3.453819 8.376151 8.378874 2.170580 2.189821 1.094126 4.026500 5.888243 6.218473 6.220534 7.582022 7.586131 9.460225 9.461499 4.347270 4.362765 9.065452 9.069004 2.521019 0.000000 2.049812 6.527424 6.523475 6.375196 5.908688 6.125060 6.121193 5.362486 6.028817 6.428491 6.421511 6.339405 6.335861 3.948061 6.104804 6.528239 6.521492 3.327343 5.713822 4.432594 1.099639 7.360314 6.875659 6.869262 6.901667 6.892710 6.752083 6.748752 3.656239 7.193952 7.064516 7.055925 6.597598 4.490737 0.000000 2.135482 4.912623 5.330369 5.022644 4.450530 4.446471 4.921777 4.216199 4.682033 4.656187 5.522587 4.877525 5.319588 2.860692 5.175033 4.864179 5.696955 2.775038 5.120770 4.096364 1.107004 6.044301 5.214388 5.884957 5.096455 6.180736 5.449039 5.851088 2.356334 6.204912 5.425758 6.455096 6.123066 4.523829 1.805610 0.000000 2.135463 5.335261 4.908641 5.022515 4.453851 4.928342 4.444089 4.215901 4.686843 5.532657 4.650532 5.328386 4.878682 2.860324 5.174828 5.707949 4.860475 2.774908 5.120690 4.096357 1.106997 6.043324 5.891691 5.207002 6.191770 5.087659 5.860107 5.451150 2.355695 6.204657 6.467616 5.420134 6.123007 4.523925 1.805603 1.807152 0.000000 C18H16N2O 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 0 260.2053999999998 AuxInfo=1/0/N:21,19,16,17,12,13,15,20,10,11,14,9,8,18,6,7,5,4,2,3,1/E:(3,4)(5,6)(9,10)(15,16)(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:37ONNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;s2s3;;s2s5;s3s5;s4;s5;s6;s7;s9;s9;s8;s8;s10s12;s11s13;s1s14;s15;s18s19;s1;s4;s2;s3;s10;s11;s12;s13;s14;s15;s16;s17;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4872157 0.2244209 0.2144252 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= 64750 LenC2= 11418 LenP2D= 37122. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 3.84D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 240 240 240 240 240 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -878.791068301285 -878.895381338211 -0.104313036925 -878.982506355941 -0.087125017730 -878.375487380544 0.607018975397 -879.014415708684 -0.638928328140 -879.080721157918 -0.066305449234 -879.081736398934 -0.001015241016 -879.081783766756 -0.000047367822 -879.081807492303 -0.000023725547 -879.081834134022 -0.000026641719 -879.081834134656 -0.000000000634 -879.081834481109 -0.000000346453 -879.081834772569 -0.000000291460 -879.081834825837 -0.000000053268 -879.081834827437 -0.000000001600 -879.081834827540 -0.000000000103 -879.081834827529 0.000000000011 -879.081834828 17 8.746345195819e+02 -5.209409615082e+03 1.873423419280e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=439654858. IVT= 197620 IEndB= 197620 NGot= 939524096 MDV= 507043571 LenX= 507043571 LenY= 506984566 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= 29403 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 939523480 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=439468218. 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.23D-14 1.00D-09 XBig12= 6.62D+02 1.79D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.23D-14 1.00D-09 XBig12= 1.36D+02 2.82D+00. 111 vectors produced by pass 2 Test12= 1.23D-14 1.00D-09 XBig12= 5.96D-01 8.65D-02. 111 vectors produced by pass 3 Test12= 1.23D-14 1.00D-09 XBig12= 3.16D-04 1.77D-03. 87 vectors produced by pass 4 Test12= 1.23D-14 1.00D-09 XBig12= 5.90D-08 2.71D-05. 11 vectors produced by pass 5 Test12= 1.23D-14 1.00D-09 XBig12= 5.99D-12 1.62D-07. 3 vectors produced by pass 6 Test12= 1.23D-14 1.00D-09 XBig12= 2.00D-15 4.49D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 545 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 217.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 260.752 49.572 189.434 -0.255 0.189 201.781 482.796 148.050 411.859 -0.792 0.371 434.328 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3751.800S 2018-02-23T21:40:34.000+01:00 -18.79242 -14.01812 -14.01811 -9.98988 -9.96689 -9.94706 -9.94609 -9.94606 -9.91826 -9.91213 -9.90652 -9.90647 -9.90607 -9.90593 -9.90396 -9.89795 -9.89794 -9.89281 -9.89280 -9.88629 -9.88628 -0.96784 -0.89613 -0.82943 -0.78607 -0.77405 -0.72661 -0.71165 -0.68371 -0.67863 -0.66616 -0.63621 -0.63311 -0.61207 -0.56630 -0.56233 -0.54595 -0.53850 -0.51261 -0.48847 -0.48432 -0.46930 -0.46883 -0.43980 -0.42952 -0.42298 -0.41806 -0.40967 -0.40965 -0.39892 -0.39576 -0.38610 -0.37874 -0.36655 -0.35722 -0.34825 -0.34354 -0.33903 -0.33241 -0.32706 -0.31585 -0.30829 -0.29754 -0.28780 -0.28457 -0.27950 -0.27138 -0.25024 -0.22693 -0.21324 -0.19703 -0.17678 -0.15221 -0.05666 -0.03674 -0.03249 -0.02831 0.01617 0.04604 0.05219 0.05963 0.07187 0.09019 0.09347 0.09822 0.10612 0.11296 0.11429 0.12753 0.13672 0.13995 0.14251 0.14536 0.15060 0.15078 0.15576 0.16733 0.17091 0.17332 0.17525 0.18907 0.19377 0.20367 0.21705 0.21890 0.23082 0.23551 0.23869 0.24238 0.24403 0.25205 0.25343 0.27099 0.27105 0.28220 0.28375 0.29486 0.29832 0.29925 0.30629 0.31404 0.31572 0.32755 0.33711 0.34547 0.35070 0.35147 0.35872 0.36381 0.36796 0.37142 0.37872 0.37968 0.38467 0.38594 0.38629 0.39238 0.40028 0.40468 0.41010 0.41353 0.41563 0.41670 0.42662 0.42799 0.43421 0.44171 0.44480 0.45212 0.46470 0.47084 0.47656 0.48658 0.49741 0.51611 0.52399 0.55144 0.56447 0.57330 0.58267 0.59202 0.60410 0.61047 0.62135 0.63191 0.63734 0.64821 0.65071 0.65578 0.67462 0.68313 0.68891 0.70773 0.71228 0.74050 0.76726 0.77700 0.79909 0.79941 0.82310 0.84565 0.85070 0.86590 0.88482 0.89795 0.90792 0.92800 0.93010 0.95312 0.96694 0.97179 0.99653 1.00391 1.00746 1.02649 1.03188 1.04441 1.05948 1.05979 1.08221 1.09897 1.13682 1.14352 1.14438 1.17551 1.18038 1.18972 1.19871 1.22024 1.24462 1.25442 1.26825 1.27693 1.32222 1.38899 1.44206 1.45154 1.51400 1.53251 1.60325 1.79341 22.26834 22.32503 22.50393 22.51749 22.54785 22.56197 22.58010 22.60520 22.62519 22.63843 22.66617 22.66931 22.70006 22.71611 22.74474 22.77386 22.79009 22.81168 31.53958 31.55306 41.55988 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 O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.269541 -0.401869 -0.402094 -0.412713 0.023763 0.339195 0.339305 0.590819 0.472833 -0.465510 -0.465742 -0.499804 -0.499847 -0.496784 -0.506132 -0.209080 -0.209079 0.312918 -0.190400 -0.372676 -0.540593 0.246520 0.288807 0.288806 0.219526 0.219545 0.235469 0.235475 0.277164 0.230016 0.218572 0.218572 0.227627 0.253988 0.242989 0.230017 0.229936 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O N N C C C C C C C C C C C C C C C C C C -0.269541 -0.113062 -0.113287 -0.166192 0.023763 0.339195 0.339305 0.590819 0.472833 -0.245984 -0.246197 -0.264334 -0.264372 -0.219620 -0.276116 0.009492 0.009492 0.312918 0.037226 -0.118688 0.162348 0.00000 -6.55152879e-01 -3.22885034e-01 3.70293613e-03 2.60751941e+02 4.95723339e+01 1.89434077e+02 -2.55245659e-01 1.89196674e-01 2.01780636e+02 -8.6998 -6.2239 -2.3415 -0.0009 -0.0008 -0.0007 12.0464 33.8996 41.4454 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.8654 33.8785 41.4339 104.6258 120.2028 143.8146 163.6572 202.2260 231.6926 238.0623 265.0934 281.0989 299.5835 320.4135 413.8369 418.5816 429.8724 435.8659 463.9264 470.8987 476.9922 478.0629 499.6512 509.5324 534.8208 576.4156 601.3497 625.0857 625.2053 640.2103 640.6383 703.4315 722.1284 751.5642 757.2954 773.7816 794.3343 814.9611 818.7030 828.3723 846.4911 869.2415 878.6461 890.4318 906.3651 955.2941 957.7629 967.2513 971.7203 980.3035 1002.0366 1037.1721 1073.4377 1080.6941 1086.5031 1108.0065 1111.6278 1142.2554 1153.7683 1157.0861 1171.3852 1181.5593 1196.6404 1227.1823 1240.7717 1284.2776 1286.7867 1290.0826 1296.7801 1337.6344 1386.5578 1395.5420 1407.5642 1420.0165 1432.0246 1444.8619 1451.7397 1454.4746 1467.1614 1468.4712 1476.4029 1481.6482 1495.3760 1531.3090 1590.6942 1594.8142 1606.0410 1614.8745 1630.5347 2965.6143 2979.8628 3054.9135 3115.0332 3118.5492 3118.7076 3128.6406 3132.4703 3133.7103 3143.0090 3153.4873 3155.7286 3167.9354 3171.8621 3558.8146 3559.3262 4.0850 5.6246 5.0525 3.2142 4.4814 4.0733 4.0641 1.7198 5.1006 3.6690 1.8726 3.6035 2.8769 3.8833 2.4288 4.2093 2.8024 4.6125 2.6874 3.4052 1.6685 3.4205 4.6834 3.4908 5.0683 4.8768 6.0826 4.5018 4.4974 2.9501 4.8933 1.9528 6.0521 1.3050 1.6425 5.7826 1.5748 3.8537 3.2284 4.2947 1.4247 1.6591 1.6036 1.4124 5.1923 4.4512 1.3149 1.3505 1.3284 5.6936 4.5783 3.4294 2.0548 1.7084 2.9525 1.9411 1.2619 1.8749 1.7092 1.4740 1.1374 1.2326 1.3496 1.6697 3.8695 1.4772 1.8902 1.4004 1.6597 1.4103 3.4313 6.4884 1.8518 4.6076 1.4352 4.7594 2.0485 1.9347 1.0484 1.3776 2.2563 1.6188 1.7272 4.4695 5.1437 6.4140 6.2069 7.2163 6.4500 1.0328 1.0866 1.1042 1.0880 1.0859 1.0859 1.1000 1.0910 1.0906 1.0919 1.0995 1.0988 1.0907 1.0968 1.0774 1.0760 0.0003 0.0038 0.0051 0.0207 0.0381 0.0496 0.0641 0.0414 0.1613 0.1225 0.0775 0.1678 0.1521 0.2349 0.2451 0.4345 0.3051 0.5163 0.3408 0.4449 0.2237 0.4606 0.6889 0.5340 0.8541 0.9547 1.2960 1.0364 1.0358 0.7124 1.1832 0.5693 1.8594 0.4343 0.5550 2.0399 0.5855 1.5080 1.2750 1.7363 0.6015 0.7386 0.7294 0.6598 2.5131 2.3933 0.7107 0.7444 0.7390 3.2237 2.7085 2.1736 1.3950 1.1756 2.0536 1.4040 0.9187 1.4413 1.3406 1.1628 0.9195 1.0138 1.1386 1.4815 3.5098 1.4355 1.8441 1.3732 1.6444 1.4867 3.8868 7.4452 2.1616 5.4741 1.7340 5.8541 2.5437 2.4115 1.3297 1.7502 2.8977 2.0938 2.2755 6.1750 7.6682 9.6117 9.4328 11.0877 10.1034 5.3517 5.6849 6.0714 6.2202 6.2222 6.2228 6.3438 6.3075 6.3099 6.3554 6.4423 6.4471 6.4494 6.5012 8.0396 8.0313 0.3634 0.3082 0.1229 6.4077 0.9026 0.0369 8.0208 0.9656 12.8036 0.5022 0.8655 10.4613 1.1161 10.3858 2.2803 4.9737 4.5945 1.3265 33.6196 9.7928 144.5003 10.9849 15.9799 0.4505 16.9979 4.7201 15.2832 1.2657 1.2358 0.7696 33.4424 29.5932 68.0511 0.0904 100.8451 2.2053 46.0865 0.2646 68.9219 20.1977 0.3489 12.4039 8.0803 0.2851 2.6236 5.7968 0.0095 4.1001 1.1730 2.4294 19.3136 14.3448 33.2841 2.5590 2.3893 28.2757 0.2734 7.2816 40.1804 16.5325 9.1432 13.0136 2.9820 0.2210 116.5719 22.2274 7.7892 17.6810 0.0010 31.4079 21.7673 6.2231 5.1081 101.6641 15.9330 68.6997 1.9744 2.7179 15.8300 81.5833 3.3433 2.4018 60.5877 0.0002 14.0056 31.6763 71.0075 409.4496 38.1789 34.5190 59.0451 33.9584 8.8696 0.0187 18.3360 25.6185 16.3004 17.3683 25.8220 46.6530 26.7921 2.4146 12.2022 21.4398 18.6967 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 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