Gaussian 09 GINC-KIMIK2025 CBGUSER 000271953 EM64L-G09RevD.01 15-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 341.6638999999997 0 1 AuxInfo=1/0/N:18,17,15,14,12,11,13,25,22,21,23,9,19,24,8,10,20,16,1,6,5,7,2,3,4/E:(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2,23.1,24.1,25.1/rA:37ClO1O1O1NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;s3s4;;s8;s8;s8;s9;s10;s9;s12s13;s2s5s10;s11;s14s17;;s7s19;s19;s20;s6s19;s1s21;s22s24;s11;s12;s13;s14;s15;s17;s18;s5;s21;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26569.inp" -scrdir="/scratch/" chk=000271953.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 000271953 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 35 16 16 16 14 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 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 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 3 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 4 5 5 5 6 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 17 17 18 19 19 19 20 21 21 22 22 23 24 25 24 16 7 7 6 16 33 23 20 9 10 11 12 14 13 16 17 26 15 27 15 28 18 29 30 18 31 32 20 21 23 22 24 34 25 35 36 25 37 1.7182 1.202 1.2211 1.2221 1.358 1.4417 1.031 1.3076 1.4755 1.4208 1.4332 1.4319 1.4306 1.432 1.3767 1.4992 1.372 1.0908 1.3732 1.0909 1.4225 1.0919 1.3715 1.0897 1.0898 1.4262 1.0905 1.0896 1.4143 1.408 1.4751 1.4121 1.3918 1.0973 1.3885 1.0987 1.1061 1.4022 1.0912 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 16 5 3 3 4 9 9 10 8 8 12 8 8 13 8 8 17 9 9 15 10 10 15 9 9 18 12 12 13 2 2 5 11 11 18 14 14 17 20 20 21 7 7 19 19 19 24 20 20 25 6 6 19 1 1 21 22 22 24 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 16 33 33 23 4 20 20 10 11 11 12 14 14 13 16 16 17 26 26 15 27 27 15 28 28 18 29 29 13 30 30 5 10 10 18 31 31 17 32 32 21 23 23 19 22 22 24 34 34 25 35 35 19 36 36 21 25 25 24 37 37 118.6507 121.9087 119.3941 119.5857 123.779 117.1089 119.1102 118.2794 119.032 122.688 119.5509 119.2364 121.2125 121.1238 120.0425 118.8051 120.4153 119.2623 120.3178 120.6528 118.6203 120.7265 120.1425 120.9672 118.8897 120.4814 118.6188 120.8996 120.243 121.0178 118.739 123.3614 126.3142 110.3098 120.5721 120.7342 118.6934 120.2586 120.9986 118.7425 118.4414 121.9872 119.5684 123.1528 116.2782 120.5643 119.8944 119.5181 120.579 120.5803 119.1077 120.3117 117.727 126.6443 115.6229 119.164 118.7933 122.0426 118.4748 120.8668 120.6577 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 33 6 6 33 33 5 5 3 3 4 4 10 10 11 11 9 9 11 11 9 9 10 10 8 8 14 14 8 8 12 12 8 8 16 16 8 8 13 13 8 8 26 26 9 9 27 27 10 10 28 28 9 9 29 29 11 11 31 31 21 21 23 23 20 20 23 23 20 20 21 21 7 7 19 19 19 19 34 34 20 20 35 35 1 1 21 21 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 6 6 16 16 16 16 23 23 20 20 20 20 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 16 16 16 16 17 17 17 17 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 23 23 23 23 22 22 22 22 24 24 24 24 25 25 25 25 25 25 25 25 23 23 2 10 2 10 19 36 19 22 19 22 12 14 12 14 13 16 13 16 17 26 17 26 15 27 15 27 18 29 18 29 15 28 15 28 2 5 2 5 18 31 18 31 13 30 13 30 12 30 12 30 17 32 17 32 14 32 14 32 7 22 7 22 24 34 24 34 6 36 6 36 25 35 25 35 1 25 1 25 24 37 24 37 22 37 22 37 -179.9756 2.5213 2.6771 -178.6339 -179.7557 -1.0667 -179.5513 -0.4659 -169.342 9.8708 11.1498 -169.6373 -0.6155 179.5582 179.1055 -0.7209 1.0595 179.0912 -178.6506 -0.6189 0.6105 -178.6028 -179.6815 1.1052 -0.0524 -179.8316 179.7704 -0.0088 0.3099 -179.8191 -179.5134 0.3576 -0.8201 178.9104 -178.8757 0.8549 -102.4198 78.9392 75.6573 -102.9837 -0.0777 -179.8924 179.1272 -0.6875 0.3131 -179.5078 -179.9124 0.2667 0.1224 179.9474 -179.6137 0.2113 0.2273 -179.9933 -179.6408 0.1387 -0.3483 179.8673 179.4701 -0.3143 179.1573 -0.023 -1.4787 179.3409 0.2618 -178.6853 -179.118 1.935 146.676 -32.5101 -33.967 146.8468 -179.6255 0.1838 -0.3908 179.4185 179.7982 -0.0981 -1.2661 178.8376 0.5493 -179.7573 -179.2577 0.4358 179.7927 0.0986 -0.3106 179.9952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 198 222 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= 15931 NPrTT= 82370 LenC2= 12500 LenP2D= 39020. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 4.22D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00068 0.00501 0.00593 0.01162 0.01413 0.01477 0.01642 0.01690 0.01714 0.01728 0.01804 0.01829 0.01868 0.01940 0.01977 0.01994 0.02044 0.02052 0.02074 0.02091 0.02095 0.02098 0.02121 0.02135 0.02143 0.02161 0.02167 0.02229 0.02276 0.02539 0.02800 0.04467 0.04846 0.09324 0.15460 0.15847 0.15873 0.15968 0.15992 0.15997 0.16000 0.16000 0.16002 0.16007 0.16036 0.16084 0.21409 0.21998 0.22094 0.22445 0.22483 0.22620 0.23079 0.23441 0.23535 0.24341 0.24592 0.24724 0.24910 0.24956 0.24999 0.25040 0.26465 0.28524 0.30205 0.31201 0.32933 0.32998 0.33814 0.33947 0.33999 0.34600 0.34699 0.34719 0.34758 0.34834 0.34838 0.34854 0.34900 0.37453 0.38327 0.38662 0.38897 0.39343 0.39845 0.40521 0.41185 0.42322 0.42504 0.43016 0.43883 0.44899 0.45344 0.46059 0.47355 0.47815 0.48674 0.49218 0.50001 0.54810 0.66653 0.70726 0.87283 0.94926 0.99381 RFO step: Lambda=-3.41175351D-08. 1 2 0.00051363 0.00000039 0.00000036 0.00000001 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 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 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 3.42650 2.37438 2.44267 2.45010 2.58508 2.68773 1.95234 2.49922 2.80389 2.74628 2.73731 2.71871 2.70843 2.71056 2.65346 2.84728 2.64085 2.06882 2.63791 2.07186 2.69205 2.06887 2.63645 2.07189 2.06849 2.70139 2.06988 2.06917 2.71172 2.70001 2.78367 2.68137 2.64099 2.06619 2.64797 2.06406 2.07517 2.67385 2.06519 2.10538 2.11110 2.06564 2.04875 2.13626 2.05906 2.08786 2.06206 2.05782 2.16232 2.08941 2.08590 2.10763 2.09620 2.17034 2.01664 2.11359 2.09116 2.07728 2.10844 2.07235 2.10228 2.11490 2.06747 2.10071 2.11192 2.06948 2.10171 2.09285 2.10339 2.08685 2.13726 2.15796 1.98526 2.10617 2.08989 2.08702 2.08936 2.10243 2.09117 2.03895 2.19014 2.05405 2.15769 2.00769 2.11780 2.10888 2.05339 2.12091 2.10814 2.06497 2.11007 2.06280 2.15841 2.06198 2.07939 2.07209 2.13170 2.06088 2.11170 2.11061 -3.08718 0.00389 0.09519 -3.12271 -2.99717 0.06811 -3.13736 0.00223 3.08795 -0.05699 -0.05856 3.07969 -0.03495 3.13009 3.06084 -0.05730 0.07454 -3.06478 -3.01829 0.12558 0.04902 -3.04047 -3.14122 0.05247 -0.02080 3.13750 3.09704 -0.02785 0.02319 -3.13150 -3.09470 0.03380 -0.05972 3.09692 3.07979 -0.04675 -2.44676 0.77217 0.69701 -2.36724 -0.00571 -3.13225 3.08419 -0.04236 0.03780 -3.11896 -3.12078 0.00564 0.00271 -3.12386 3.12897 0.00240 0.02112 3.14019 -3.10714 0.01193 -0.03036 3.13361 3.09622 -0.02300 3.13577 -0.00228 -0.01555 3.12959 -0.00282 3.13695 -3.13547 0.00430 3.13282 -0.00689 -0.01858 3.12490 -3.13311 0.00694 0.00522 -3.13791 -3.13778 0.00521 0.00571 -3.13449 -0.00291 3.13798 3.14026 -0.00203 3.14072 -0.00017 -0.00226 3.14004 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00005 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00015 -0.00004 0.00007 -0.00008 -0.00001 -0.00011 -0.00004 0.00001 -0.00001 -0.00003 -0.00005 -0.00002 -0.00003 -0.00009 -0.00010 0.00006 0.00007 0.00008 0.00009 -0.00004 -0.00002 0.00000 0.00000 -0.00001 0.00003 0.00000 0.00001 0.00010 0.00000 0.00000 0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00000 0.00004 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00010 0.00005 0.00005 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00008 -0.00007 0.00007 -0.00003 -0.00003 0.00004 0.00000 -0.00004 0.00003 0.00000 -0.00003 -0.00001 0.00006 -0.00005 0.00000 0.00003 -0.00003 0.00001 -0.00002 0.00001 -0.00014 -0.00014 -0.00006 -0.00007 -0.00006 -0.00007 -0.00003 -0.00012 -0.00162 -0.00154 -0.00177 -0.00168 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00003 -0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00003 0.00004 0.00003 0.00004 0.00001 0.00001 0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00027 0.00017 0.00001 -0.00008 -0.00019 -0.00016 0.00005 0.00007 0.00058 0.00067 0.00032 0.00042 -0.00011 -0.00005 -0.00002 0.00004 0.00004 0.00005 0.00002 0.00003 -0.00012 -0.00012 -0.00018 -0.00018 0.00012 0.00011 0.00011 0.00011 3.42646 2.37436 2.44267 2.45009 2.58507 2.68777 1.95234 2.49923 2.80400 2.74628 2.73731 2.71873 2.70843 2.71056 2.65347 2.84728 2.64084 2.06881 2.63791 2.07185 2.69205 2.06887 2.63645 2.07189 2.06849 2.70139 2.06988 2.06917 2.71175 2.70001 2.78371 2.68139 2.64100 2.06619 2.64797 2.06405 2.07515 2.67383 2.06519 2.10538 2.11110 2.06563 2.04876 2.13615 2.05911 2.08791 2.06207 2.05783 2.16230 2.08941 2.08590 2.10764 2.09620 2.17035 2.01663 2.11359 2.09115 2.07730 2.10844 2.07234 2.10228 2.11489 2.06748 2.10071 2.11192 2.06949 2.10170 2.09286 2.10339 2.08684 2.13725 2.15799 1.98525 2.10616 2.08991 2.08702 2.08938 2.10242 2.09117 2.03894 2.19022 2.05398 2.15776 2.00766 2.11776 2.10892 2.05339 2.12088 2.10817 2.06497 2.11005 2.06279 2.15847 2.06193 2.07939 2.07212 2.13167 2.06089 2.11168 2.11062 -3.08732 0.00376 0.09513 -3.12277 -2.99724 0.06804 -3.13739 0.00211 3.08633 -0.05852 -0.06033 3.07801 -0.03495 3.13010 3.06085 -0.05729 0.07454 -3.06478 -3.01830 0.12557 0.04901 -3.04050 -3.14123 0.05245 -0.02080 3.13749 3.09704 -0.02786 0.02319 -3.13150 -3.09470 0.03379 -0.05973 3.09692 3.07978 -0.04675 -2.44674 0.77221 0.69704 -2.36720 -0.00570 -3.13224 3.08421 -0.04233 0.03779 -3.11897 -3.12078 0.00565 0.00273 -3.12384 3.12897 0.00240 0.02110 3.14018 -3.10715 0.01193 -0.03035 3.13361 3.09622 -0.02300 3.13604 -0.00210 -0.01554 3.12951 -0.00301 3.13678 -3.13542 0.00437 3.13340 -0.00621 -0.01825 3.12532 -3.13322 0.00689 0.00520 -3.13787 -3.13773 0.00525 0.00573 -3.13447 -0.00303 3.13786 3.14008 -0.00221 3.14083 -0.00006 -0.00215 3.14014 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000072 0.000012 0.004214 0.000514 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.867189e-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 1 2 3 4 5 5 5 6 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 17 17 18 19 19 19 20 21 21 22 22 23 24 25 24 16 7 7 6 16 33 23 20 9 10 11 12 14 13 16 17 26 15 27 15 28 18 29 30 18 31 32 20 21 23 22 24 34 25 35 36 25 37 1.8132 1.2565 1.2926 1.2965 1.368 1.4223 1.0331 1.3225 1.4838 1.4533 1.4485 1.4387 1.4332 1.4344 1.4042 1.5067 1.3975 1.0948 1.3959 1.0964 1.4246 1.0948 1.3952 1.0964 1.0946 1.4295 1.0953 1.095 1.435 1.4288 1.4731 1.4189 1.3976 1.0934 1.4012 1.0923 1.0981 1.4149 1.0929 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 16 5 3 3 4 9 9 10 8 8 12 8 8 13 8 8 17 9 9 15 10 10 15 9 9 18 12 12 13 2 2 5 11 11 18 14 14 17 20 20 21 7 7 19 19 19 24 20 20 25 6 6 19 1 1 21 22 22 24 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 16 33 33 23 4 20 20 10 11 11 12 14 14 13 16 16 17 26 26 15 27 27 15 28 28 18 29 29 13 30 30 5 10 10 18 31 31 17 32 32 21 23 23 19 22 22 24 34 34 25 35 35 19 36 36 21 25 25 24 37 37 120.6294 120.9569 118.3524 117.3845 122.3984 117.9757 119.6253 118.1472 117.9046 123.8917 119.7145 119.5135 120.7582 120.1037 124.3514 115.5448 121.0999 119.8149 119.0192 120.8047 118.7367 120.4516 121.175 118.4575 120.3619 121.0039 118.5726 120.4192 119.9115 120.5151 119.5678 122.4558 123.6421 113.7473 120.6748 119.7421 119.5775 119.7118 120.4602 119.8155 116.8234 125.4857 117.6886 123.6267 115.0323 121.3408 120.8298 117.6507 121.5194 120.7877 118.3139 120.8984 118.1898 123.6675 118.1426 119.1402 118.7221 122.1377 118.0797 120.9915 120.9288 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 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 16 33 6 6 33 33 5 5 3 3 4 4 10 10 11 11 9 9 11 11 9 9 10 10 8 8 14 14 8 8 12 12 8 8 16 16 8 8 13 13 8 8 26 26 9 9 27 27 10 10 28 28 9 9 29 29 11 11 31 31 21 21 23 23 20 20 23 23 20 20 21 21 7 7 19 19 19 19 34 34 20 20 35 35 1 1 21 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 6 6 16 16 16 16 23 23 20 20 20 20 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 16 16 16 16 17 17 17 17 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 23 23 23 23 22 22 22 22 24 24 24 24 25 25 25 25 25 25 25 23 23 2 10 2 10 19 36 19 22 19 22 12 14 12 14 13 16 13 16 17 26 17 26 15 27 15 27 18 29 18 29 15 28 15 28 2 5 2 5 18 31 18 31 13 30 13 30 12 30 12 30 17 32 17 32 14 32 14 32 7 22 7 22 24 34 24 34 6 36 6 36 25 35 25 35 1 25 1 25 24 37 24 37 22 37 22 -176.8824 0.2231 5.4542 -178.9178 -171.7254 3.9026 -179.7577 0.128 176.9264 -3.2651 -3.3552 176.4532 -2.0027 179.3412 175.373 -3.2831 4.2709 -175.5988 -172.9351 7.1952 2.8088 -174.2061 -179.9789 3.0063 -1.1915 179.7653 177.4476 -1.5956 1.3285 -179.4219 -177.3132 1.9363 -3.4217 177.4407 176.459 -2.6786 -140.1891 44.2423 39.9358 -135.6327 -0.3269 -179.4649 176.7112 -2.4268 2.1658 -178.7034 -178.8075 0.3234 0.1552 -178.9838 179.2765 0.1374 1.2098 179.9194 -178.0259 0.6836 -1.7393 179.5428 177.4001 -1.3179 179.6664 -0.1304 -0.8911 179.3121 -0.1617 179.734 -179.649 0.2466 179.4975 -0.3946 -1.0643 179.0436 -179.5142 0.3977 0.2991 -179.7891 -179.7813 0.2983 0.3271 -179.5933 -0.1666 179.7931 179.9238 -0.1165 179.9497 -0.01 -0.1295 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 341.6638999999997 AuxInfo=1/0/N:18,17,15,14,12,11,13,25,22,21,23,9,19,24,8,10,20,16,1,6,5,7,2,3,4/E:(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2,23.1,24.1,25.1/rA:37ClO1O1O1NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;s3s4;;s8;s8;s8;s9;s10;s9;s12s13;s2s5s10;s11;s14s17;;s7s19;s19;s20;s6s19;s1s21;s22s24;s11;s12;s13;s14;s15;s17;s18;s5;s21;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.704496 0.000000 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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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74382 1.22403 0.97449 1.00973 1.09098 0.92334 1.80063 1.79163 1.79655 0.22695 0.22771 0.22769 0.90275 0.78780 0.84598 0.87517 0.69888 0.82295 1.13247 0.85917 0.98033 0.82704 1.30616 1.02916 1.06817 0.38936 0.31540 0.22355 1.13260 0.85893 0.98201 0.90914 1.15346 1.04283 1.15386 0.31726 0.25337 0.37668 1.13258 0.85895 0.97933 0.90936 0.95501 1.33349 1.06930 0.20074 0.42686 0.33694 1.15927 0.83101 0.83889 0.73386 0.91616 1.12920 1.02901 0.10257 0.40371 0.25655 1.15983 0.83019 0.89980 0.74892 0.85980 0.90625 1.12317 -0.05862 0.22306 0.22409 1.15949 0.83053 0.90000 0.56344 0.97598 1.01088 0.99764 0.10203 0.16485 0.25377 1.17431 0.81373 0.75287 0.46613 0.90507 0.90750 0.81235 -0.13550 -0.00149 0.13219 1.17432 0.81377 0.75584 0.43032 0.90426 0.91575 0.80244 -0.25078 -0.04810 0.12270 1.17426 0.81377 0.75256 0.39946 0.89180 0.92545 0.82338 -0.06811 -0.08070 0.18431 1.17433 0.81396 0.75247 0.54786 0.92963 0.90692 0.79843 0.19353 0.03554 0.20663 1.17436 0.81396 0.75474 0.55026 0.92629 0.91045 0.78940 0.19724 0.10402 0.21712 1.17436 0.81401 0.75299 0.55451 0.90694 0.92834 0.79235 0.12549 0.15670 0.20053 1.17435 0.81397 0.75397 0.54024 0.92055 0.90900 0.79894 0.18497 0.10045 0.22689 1.17437 0.81411 0.75440 0.51331 0.89865 0.93313 0.79501 0.01703 0.11918 0.21703 1.17447 0.81383 0.78939 0.27328 0.91062 0.76834 0.83522 0.12784 0.14920 0.07788 1.17438 0.81409 0.75508 0.52645 0.89858 0.93116 0.79163 0.01688 0.12653 0.21751 1.17438 0.81411 0.75493 0.52636 0.90174 0.93148 0.78925 0.05349 0.11583 0.18023 1.17436 0.81385 0.76198 0.41433 0.91332 0.88187 0.81400 -0.09975 -0.10610 0.09744 1.17431 0.81387 0.75839 0.40468 0.92669 0.82907 0.84209 -0.08750 0.00083 0.16287 1.17433 0.81396 0.75158 0.55375 0.90946 0.91329 0.80929 0.03162 0.17340 0.14747 1.17437 0.81403 0.75716 0.54923 0.90838 0.91953 0.79345 0.09383 0.15290 0.17570 1.17430 0.81411 0.76239 0.52513 0.88631 0.81912 0.91296 0.05835 0.22271 0.19819 1.17440 0.81391 0.75791 0.62036 0.94151 0.84187 0.81018 0.02703 0.02751 0.16621 1.17434 0.81407 0.75286 0.51628 0.94104 0.87424 0.81871 0.14853 -0.01676 0.16813 0.51768 0.22439 0.51769 0.23616 0.51618 0.22676 0.51839 0.23757 0.51781 0.24416 0.51757 0.24587 0.51829 0.24509 0.48898 0.19943 0.50372 0.19784 0.50396 0.20951 0.50069 0.22456 0.51113 0.22239 -1.5837 -0.5326 2.3022 2.8446 -118.4944 -154.5405 -158.6634 -6.0995 -9.9435 -16.7015 25.4050 -10.6410 -14.7640 -6.0995 -9.9435 -16.7015 -133.6798 18.9160 8.2259 -118.2611 27.7625 22.4699 -40.6179 17.6833 -13.4115 1.6582 -13016.5982 -2643.8710 -1033.1178 -43.2038 -160.2566 -249.4252 -460.9691 163.8965 -338.2652 -2900.6747 -2744.3092 -667.9788 -266.2838 -47.2416 -67.6020 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 0 341.6638999999997 AuxInfo=1/0/N:18,17,15,14,12,11,13,25,22,21,23,9,19,24,8,10,20,16,1,6,5,7,2,3,4/E:(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2,23.1,24.1,25.1/rA:37ClO1O1O1NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;s3s4;;s8;s8;s8;s9;s10;s9;s12s13;s2s5s10;s11;s14s17;;s7s19;s19;s20;s6s19;s1s21;s22s24;s11;s12;s13;s14;s15;s17;s18;s5;s21;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.535272 0.000000 6.718590 8.500634 0.000000 6.886876 6.790203 2.268867 0.000000 6.578210 2.349395 6.570981 4.626737 0.000000 5.271113 2.797987 5.709298 4.076099 1.367963 0.000000 6.086140 7.221447 1.292607 1.296536 5.282807 4.428247 0.000000 9.438802 3.683411 8.969429 6.772249 3.047282 4.374180 7.741106 0.000000 10.864346 4.888726 10.120305 7.874572 4.414756 5.768421 8.932275 1.453269 0.000000 8.593243 2.438547 8.904887 6.815624 2.453377 3.736964 7.633365 1.448525 2.489241 0.000000 9.138415 4.193413 8.239304 6.072233 3.046887 4.168849 7.051187 1.438680 2.477655 2.547972 0.000000 11.433327 5.127002 11.074085 8.849894 5.112640 6.466505 9.870953 2.496205 1.433239 2.847544 3.790699 0.000000 9.335288 2.924633 10.000243 7.943719 3.587064 4.774279 8.737894 2.471879 2.840667 1.404152 3.809661 2.441572 0.000000 11.823440 6.143677 10.492288 8.236859 5.387912 6.691215 9.376236 2.494633 1.434368 3.802837 2.834197 2.492853 4.274808 0.000000 10.753615 4.331940 11.033981 8.894215 4.793720 6.064116 9.798225 2.869273 2.460068 2.464142 4.303573 1.395922 1.424573 3.770103 0.000000 7.088366 1.256468 7.961084 6.048601 1.422287 2.424203 6.670658 2.613705 3.908174 1.506715 3.105126 4.348397 2.463015 5.104842 3.799028 0.000000 10.258532 5.583589 8.716732 6.559721 4.332408 5.371935 7.627665 2.469764 2.842654 3.816523 1.397476 4.274725 4.938553 2.442730 5.130390 4.500754 0.000000 11.560743 6.436389 9.853007 7.649165 5.360430 6.532288 8.792047 2.869896 2.462812 4.317315 2.456576 3.770708 5.133800 1.395151 4.921446 5.346746 1.429512 0.000000 4.120204 5.052368 3.711719 2.920907 3.650330 2.399908 2.572717 6.562989 7.929049 6.095417 6.077691 8.725746 7.130532 8.672808 8.390344 4.823696 7.029352 8.286260 0.000000 4.606920 6.466074 2.381541 2.405088 4.882290 3.746681 1.483756 7.660412 8.972208 7.331740 7.056641 9.835435 8.394169 9.586707 9.592658 6.152128 7.838309 9.087115 1.434981 0.000000 2.776484 4.860169 4.818109 4.339568 4.131331 2.763598 3.836749 7.102410 8.517654 6.426762 6.728015 9.208358 7.349544 9.387920 8.707382 4.992786 7.803369 9.082697 1.428781 2.439452 0.000000 4.082509 7.455162 2.695239 3.638879 6.127176 4.885463 2.448780 8.979928 10.322533 8.577713 8.371290 11.162543 9.601596 10.961316 10.852230 7.307811 9.161924 10.444517 2.488091 1.418922 2.818436 0.000000 5.249264 4.112878 4.397850 2.798259 2.298847 1.322529 3.112027 5.142754 6.481515 4.746563 4.716020 7.293764 5.834846 7.231579 7.031301 3.611354 5.710839 6.908355 1.473053 2.585185 2.483393 3.870886 0.000000 1.813225 6.107218 4.953555 5.096513 5.528529 4.160983 4.273519 8.489509 9.910188 7.802689 8.074275 10.596808 8.690386 10.765688 10.064138 6.348939 9.108016 10.416627 2.457894 2.793698 1.397552 2.414957 3.778645 0.000000 2.784904 7.319913 4.095365 4.845540 6.414453 5.069853 3.759328 9.362641 10.760049 8.800742 8.836022 11.522918 9.750004 11.512166 11.081013 7.409606 9.747388 11.063801 2.882622 2.451985 2.461511 1.401243 4.353600 1.414939 0.000000 8.149295 3.772569 7.525239 5.460460 2.496358 3.378374 6.317393 2.198755 3.474372 2.802697 1.094771 4.682666 4.188646 3.927147 4.965071 2.788675 2.153090 3.441281 5.187645 6.196460 5.779331 7.459153 3.917598 7.094871 7.866089 0.000000 12.526836 6.202910 11.973992 9.730979 6.176978 7.536605 10.798883 3.482851 2.183393 3.943762 4.658130 1.096378 3.440599 2.707713 2.168397 5.443846 4.897196 4.098227 9.764779 10.836770 10.285269 12.181719 8.319778 11.675993 12.580556 5.625409 0.000000 8.913121 2.627907 10.164852 8.233501 3.819440 4.797275 8.903951 3.455687 3.935439 2.152965 4.691866 3.434056 1.094799 5.369519 2.191950 2.606504 5.911601 6.202118 7.103080 8.416316 7.148658 9.533148 5.935899 8.425825 9.554690 4.889999 4.347598 0.000000 12.878094 7.054470 11.443117 9.182268 6.401833 7.726037 10.352564 3.480765 2.182610 4.669691 3.930448 2.705359 4.895266 1.096395 4.096504 6.055823 3.442525 2.167373 9.716351 10.612646 10.442726 11.998270 8.264108 11.826040 12.569274 5.023025 2.456338 5.973667 0.000000 11.392815 4.994273 11.907691 9.803665 5.698078 6.908578 10.679439 3.963714 3.455255 3.446948 5.397560 2.167590 2.183225 4.657300 1.094598 4.645188 6.198067 5.894581 9.221029 10.438265 9.468032 11.666788 7.902948 10.795172 11.845225 6.042575 2.507382 2.518095 4.798382 0.000000 10.238925 6.191370 8.400318 6.355708 4.789784 5.624843 7.386589 3.459616 3.937611 4.705489 2.161356 5.369087 5.917648 3.430215 6.200695 5.153422 1.095336 2.188383 6.986612 7.665032 7.806977 8.939628 5.791644 9.036456 9.573948 2.472284 5.972796 6.840862 4.342676 7.275282 0.000000 12.440071 7.507778 10.365313 8.211440 6.356681 7.474190 9.380221 3.964738 3.457485 5.412237 3.442404 4.656863 6.201904 2.166612 5.894337 6.417967 2.190650 1.094957 9.085669 9.785988 9.942627 11.134433 7.746723 11.247168 11.819792 4.334757 4.798532 7.278086 2.505383 6.816345 2.514688 0.000000 7.359332 3.248406 6.378525 4.253809 1.033136 2.095870 5.125932 2.741503 3.992821 2.564259 2.631285 4.819383 3.744684 4.810829 4.733218 2.117995 3.758692 4.720895 3.992589 5.022892 4.757432 6.370776 2.524238 6.141239 6.861455 2.297978 5.820191 4.191205 5.810947 5.691312 4.231371 5.671998 0.000000 2.925613 3.931669 5.799823 5.021492 3.652621 2.361688 4.726455 6.551003 7.969952 5.742570 6.311877 8.573126 6.586905 8.936662 7.981314 4.254192 7.492716 8.737530 2.164917 3.425489 1.093379 3.911780 2.642113 2.178606 3.456313 5.384426 9.663719 6.313543 9.982078 8.704240 7.602051 9.657578 4.457401 0.000000 4.958931 8.489580 2.281148 3.886675 7.036464 5.853992 2.593221 9.809240 11.114260 9.488530 9.142718 11.992022 10.531654 11.674082 11.742044 8.275112 9.833627 11.096620 3.461807 2.162526 3.910322 1.092252 4.743859 3.418204 2.174485 8.259439 12.985364 10.501442 12.694390 12.568133 9.545054 11.721744 7.177601 5.003571 0.000000 6.244764 4.752904 4.053819 2.055537 2.578113 2.136640 2.790103 5.000422 6.226242 4.851452 4.484683 7.119985 5.979668 6.825703 7.028309 3.997733 5.299534 6.431393 2.213986 2.831107 3.469386 4.240285 1.098135 4.662742 5.002632 3.828020 8.082491 6.234251 7.825748 7.936980 5.343155 7.194918 2.337976 3.734646 4.931819 0.000000 2.921830 8.274729 4.726457 5.792692 7.483507 6.129994 4.624694 10.433784 11.838091 9.849533 9.898926 12.591093 10.774531 12.592865 12.120921 8.436544 10.799775 12.129392 3.975425 3.447446 3.449181 2.175966 5.445975 2.187672 1.092853 8.913233 13.653244 10.536775 13.653351 12.865427 10.594939 12.873622 7.950857 4.357752 2.524855 6.084428 0.000000 0.3410530 0.0849939 0.0721284 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= 263 263 263 263 263 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 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 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 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= 15931 NPrTT= 82370 LenC2= 12464 LenP2D= 38807. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 4.39D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 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= 262 262 263 263 263 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1541.01601515773 -1540.46635152829 0.549663629433 -1538.64514267854 1.821208849750 -1541.30431638507 -2.659173706532 -1541.41475303704 -0.110436651969 -1541.35511631929 0.059636717755 -1541.48423615010 -0.129119830812 -1541.51149664460 -0.027260494502 -1541.51201622667 -0.000519582065 -1541.51242251169 -0.000406285022 -1541.51244617646 -0.000023664774 -1541.51244175548 0.000004420982 -1541.51243774701 0.000004008469 -1541.51244262411 -0.000004877101 -1541.51244251963 0.000000104485 -1541.51244272661 -0.000000206977 -1541.51244277437 -0.000000047768 -1541.51244277630 -0.000000001928 -1541.51244277648 -0.000000000175 -1541.51244277649 -0.000000000017 -1541.51244277649 0.000000000000 -1541.51244278 21 1.536630576973e+03 -7.711698380470e+03 2.585333930089e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=807737688. IVT= 260580 IEndB= 260580 NGot= 939524096 MDV= 143118861 LenX= 143118861 LenY= 143038896 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= 39903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.23078710e-01 -2.09528222e-01 9.05760645e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 17 8 8 8 7 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 0.017547315 -0.034245555 -0.024035439 0.021416957 -0.032787964 -0.062731681 0.058621556 0.075776095 0.004603152 -0.087056351 -0.003430526 0.042914492 -0.007262334 -0.004360289 -0.005703628 0.004920420 -0.003631133 -0.005611930 0.026953165 -0.054305164 -0.038224624 0.011068472 0.000512613 -0.002927130 -0.015484114 0.000766654 0.005818201 0.005921355 0.007969324 -0.007254666 0.011000548 -0.012574949 -0.000053422 -0.009895448 0.012723731 -0.000349567 -0.005276489 -0.013788498 0.005553334 -0.006182174 -0.013825647 0.006883871 0.005363464 -0.015328307 0.002905316 -0.011727213 0.034876644 0.066661470 -0.006934083 0.015743303 -0.002754604 0.003398235 0.015655276 -0.006477000 -0.013170317 0.002695021 0.008104755 0.013096272 -0.006943953 -0.005132498 -0.006887427 -0.005105113 -0.004519286 0.003349216 0.014271281 0.007218681 0.003902271 0.002214193 0.007552241 -0.009547441 0.017841320 0.012279365 0.007078231 0.001579352 -0.001465688 0.002991206 0.000336498 -0.001339835 -0.003445746 -0.000016040 0.001290142 0.002443519 -0.001036918 -0.000721563 -0.004226012 -0.000020362 0.001530695 -0.002082533 -0.002467996 0.001772374 0.001946316 0.002227462 -0.001624330 -0.002887681 0.002834148 0.000153195 -0.001645080 -0.000370790 0.000980103 0.000174984 0.002901370 0.001797621 -0.003098443 -0.002603533 -0.000635372 -0.005734842 -0.003858853 -0.006180697 0.001350227 -0.000222694 -0.000276049 0.087056351 0.019340872 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1541.54379287807 -1541.54384278482 -0.000049906755 -1541.54384308853 -0.000000303702 -1541.54384292413 0.000000164398 -1541.54384324488 -0.000000320749 -1541.54384334418 -0.000000099302 -1541.54384334641 -0.000000002232 -1541.54384334650 -0.000000000094 -1541.54384334655 -0.000000000049 -1541.54384335 9 1.535212741895e+03 -7.661883473333e+03 2.561246519604e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=807737688. IVT= 260580 IEndB= 260580 NGot= 939524096 MDV= 143118861 LenX= 143118861 LenY= 143038896 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= 39903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.723910 -18.807891 -18.807424 -18.759541 -14.220952 -14.088738 -14.071399 -10.027017 -9.997729 -9.992453 -9.973776 -9.964438 -9.950656 -9.949774 -9.946371 -9.943532 -9.941556 -9.939580 -9.930117 -9.929592 -9.928232 -9.927520 -9.927377 -9.927130 -9.926414 -9.202867 -7.028728 -7.015074 -7.014253 -1.117350 -0.990033 -0.960303 -0.945381 -0.846063 -0.821093 -0.808754 -0.794927 -0.768098 -0.737660 -0.735569 -0.720254 -0.693540 -0.679701 -0.655187 -0.626389 -0.599994 -0.584278 -0.576345 -0.569345 -0.561400 -0.543583 -0.518783 -0.494570 -0.491390 -0.479090 -0.477089 -0.466970 -0.462005 -0.457088 -0.442859 -0.435096 -0.425141 -0.420416 -0.415571 -0.408602 -0.400686 -0.393178 -0.383467 -0.377656 -0.372758 -0.371673 -0.368749 -0.354668 -0.351913 -0.342586 -0.319975 -0.316880 -0.316006 -0.309902 -0.287543 -0.286266 -0.278434 -0.275079 -0.272373 -0.258773 -0.252946 -0.244601 -0.240738 -0.230656 -0.224807 -0.213858 -0.151177 -0.114290 -0.095863 -0.064195 -0.061556 -0.055578 -0.032004 -0.031724 -0.008732 0.027587 0.041563 0.045685 0.073904 0.080262 0.091820 0.096180 0.104207 0.106896 0.110792 0.117265 0.121056 0.124594 0.129808 0.131693 0.135557 0.152401 0.163521 0.173857 0.180027 0.182760 0.185839 0.191209 0.195805 0.203895 0.210998 0.218311 0.221492 0.233727 0.236245 0.238985 0.242590 0.253485 0.261312 0.264803 0.272295 0.276174 0.282941 0.284351 0.292398 0.293900 0.305587 0.311596 0.321294 0.322445 0.324308 0.329441 0.337339 0.339578 0.339999 0.348315 0.351621 0.352041 0.358824 0.360814 0.364431 0.370103 0.370959 0.379797 0.383072 0.384140 0.384866 0.393695 0.398523 0.409558 0.412706 0.417034 0.418657 0.428687 0.433700 0.440567 0.445355 0.451697 0.461421 0.464875 0.470169 0.486032 0.496956 0.499737 0.515645 0.533803 0.537492 0.545313 0.552426 0.555289 0.567031 0.575535 0.585043 0.591717 0.594451 0.599797 0.605335 0.612087 0.620358 0.631320 0.654815 0.664262 0.669257 0.670852 0.677209 0.678838 0.693669 0.711711 0.716798 0.728282 0.739043 0.755701 0.759164 0.768190 0.799316 0.808429 0.817595 0.829248 0.843078 0.872717 0.873745 0.892120 0.906896 0.923832 0.931498 0.946437 0.950640 0.957711 0.960017 0.971664 0.974760 0.986487 1.016871 1.026316 1.059553 1.075057 1.095279 1.111021 1.127936 1.146888 1.152963 1.167751 1.195430 1.205199 1.213829 1.248185 1.276187 1.280364 1.309425 1.343398 1.374513 1.417899 1.424993 1.456774 1.515661 1.561749 1.683559 1.748363 5.854994 5.889563 5.891846 8.796630 22.228266 22.248861 22.455362 22.482202 22.509281 22.537276 22.550449 22.566349 22.582989 22.594177 22.645958 22.652862 22.659363 22.676727 22.704258 22.740282 22.745834 22.770303 31.331953 31.398564 31.515476 41.444113 41.539495 41.548294 217.699284 137.016859 29.116667 29.116710 29.117005 22.047130 22.044765 22.046180 15.956014 15.955852 15.954583 15.954853 15.953209 15.953926 15.954540 15.953801 15.952995 15.952923 15.953546 15.954157 15.954263 15.955302 15.954241 15.955354 15.954168 15.955819 21.398173 20.478977 20.497442 20.498050 2.490282 2.214098 2.814386 2.457912 1.736051 1.608305 2.117294 2.084963 1.526741 2.148316 1.729829 1.719137 1.652219 1.671638 2.030705 1.923478 1.605622 1.530029 1.512635 1.596799 1.525644 1.858759 1.570971 1.454198 1.779074 1.500410 1.691834 1.858039 1.348223 1.906274 1.622112 1.678665 1.301831 1.624937 1.336790 1.385754 1.327343 1.454242 1.247359 1.852853 1.305114 1.648612 1.585528 1.482435 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0.91592 0.89242 0.80675 0.08794 0.16083 0.17872 1.17432 0.81410 0.76435 0.53588 0.89741 0.87438 0.83895 0.06825 0.18682 0.22238 1.17452 0.81390 0.75084 0.67950 0.94108 0.79870 0.79095 -0.01280 0.05681 0.15219 1.17437 0.81409 0.75422 0.53226 0.94758 0.85596 0.81470 0.13844 0.03069 0.14415 0.51592 0.21485 0.51492 0.23990 0.51142 0.21692 0.51517 0.24194 0.51476 0.24659 0.51517 0.24888 0.51517 0.24848 0.48807 0.18667 0.50258 0.17132 0.50471 0.20228 0.50307 0.20645 0.50949 0.22190 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 Cl O O O N 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 -0.014942 -0.195219 -0.203840 -0.231633 -0.409479 0.059064 0.026083 0.193931 0.396067 0.157088 -0.393743 -0.428082 -0.381374 -0.422850 -0.238135 0.112512 -0.246460 -0.241953 0.334273 0.227286 -0.267987 -0.344960 -0.376840 -0.145697 -0.206464 0.269225 0.245180 0.271656 0.242890 0.238642 0.235950 0.236357 0.325256 0.326093 0.293013 0.290476 0.268615 0.00000 -1.28799570e+00 3.60697160e-01 2.48517733e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.2738 0.9168 0.6317 3.4579 -116.7297 -162.1575 -159.4796 -5.6907 -11.3727 -17.5696 29.3926 -16.0353 -13.3573 -5.6907 -11.3727 -17.5696 -179.3416 48.0092 -14.8671 -132.8131 12.3950 17.0355 -55.8054 9.0520 -17.4727 -11.4414 -12878.0119 -2952.0769 -1025.5911 -234.0500 -123.2621 -420.2719 -568.3376 221.0906 -403.0337 -2945.0801 -2826.2135 -730.4861 -336.6513 -63.0334 -161.9157 0 -1541.5438433 9.039E-9 7.968E-6 21.8526539,-11.9218199,-9.930834,-4.2309074,-8.4553076,-13.0625377 C01 [X(C18H12Cl1N3O3)] -1.2879957 0.3606972 0.2485177 @ -0.000005441 0.000005254 0.000011124 -0.000004925 0.000011316 0.000008707 -0.000016657 0.000010986 0.000006286 0.000020817 0.000036268 0.000016111 0.000014386 0.000005624 0.000002728 -0.000006798 -0.000015555 -0.000008131 0.000007032 -0.000007203 0.000014107 -0.000005094 -0.000003994 0.000002878 -0.000002799 0.000000366 -0.000001659 0.000004321 0.000005937 0.000001685 0.000002477 0.000010386 -0.000007336 0.000001442 0.000001357 -0.000001762 -0.000003716 -0.000004474 -0.000000492 0.000001457 0.000002991 -0.000003672 0.000002199 0.000005092 -0.000001791 -0.000004151 -0.000019619 -0.000013039 0.000004312 -0.000001844 -0.000002321 0.000001501 -0.000002923 -0.000001569 -0.000004579 0.000007821 -0.000002905 0.000006658 -0.000009919 -0.000010895 0.000001797 -0.000002437 0.000007720 0.000004394 -0.000001463 -0.000001786 -0.000031500 -0.000007306 0.000003647 0.000009012 -0.000013612 -0.000006508 -0.000005017 -0.000004749 0.000004183 -0.000000401 -0.000001934 0.000001649 -0.000000384 0.000001485 -0.000002321 -0.000001774 0.000001021 0.000000638 0.000000589 0.000003543 -0.000003237 -0.000001528 0.000001719 0.000000123 0.000000243 0.000000159 -0.000002094 0.000000120 0.000000900 -0.000003535 -0.000000497 0.000000469 0.000000857 0.000001731 -0.000002265 0.000000443 -0.000001100 -0.000005450 0.000000880 0.000011316 -0.000008496 -0.000010249 0.000000555 0.000000549 0.000001534 341.6638999999997 AuxInfo=1/0/N:18,17,15,14,12,11,13,25,22,21,23,9,19,24,8,10,20,16,1,6,5,7,2,3,4/E:(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2,23.1,24.1,25.1/rA:37ClO1O1O1NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;s3s4;;s8;s8;s8;s9;s10;s9;s12s13;s2s5s10;s11;s14s17;;s7s19;s19;s20;s6s19;s1s21;s22s24;s11;s12;s13;s14;s15;s17;s18;s5;s21;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000271953 EM64L-G09RevD.01 15-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C18H12ClN3O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 341.6638999999997 0 1 AuxInfo=1/0/N:18,17,15,14,12,11,13,25,22,21,23,9,19,24,8,10,20,16,1,6,5,7,2,3,4/E:(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2,23.1,24.1,25.1/rA:37ClO1O1O1NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;s3s4;;s8;s8;s8;s9;s10;s9;s12s13;s2s5s10;s11;s14s17;;s7s19;s19;s20;s6s19;s1s21;s22s24;s11;s12;s13;s14;s15;s17;s18;s5;s21;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10386.inp" -scrdir="/scratch/" chk=000271953-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 000271953 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 35 16 16 16 14 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 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 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 3 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000125 0.000032 0.030815 0.006389 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.401858e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2023.8803456207 282 660 282 91 91 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 0 341.6638999999997 AuxInfo=1/0/N:18,17,15,14,12,11,13,25,22,21,23,9,19,24,8,10,20,16,1,6,5,7,2,3,4/E:(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2,23.1,24.1,25.1/rA:37ClO1O1O1NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;s3s4;;s8;s8;s8;s9;s10;s9;s12s13;s2s5s10;s11;s14s17;;s7s19;s19;s20;s6s19;s1s21;s22s24;s11;s12;s13;s14;s15;s17;s18;s5;s21;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.535273 0.000000 6.718590 8.500634 0.000000 6.886877 6.790203 2.268866 0.000000 6.578211 2.349395 6.570981 4.626737 0.000000 5.271113 2.797987 5.709298 4.076100 1.367963 0.000000 6.086140 7.221447 1.292607 1.296536 5.282807 4.428247 0.000000 9.438802 3.683411 8.969429 6.772249 3.047282 4.374180 7.741106 0.000000 10.864347 4.888727 10.120304 7.874572 4.414756 5.768420 8.932274 1.453269 0.000000 8.593243 2.438547 8.904886 6.815624 2.453377 3.736963 7.633364 1.448524 2.489242 0.000000 9.138416 4.193413 8.239304 6.072233 3.046887 4.168849 7.051187 1.438681 2.477655 2.547972 0.000000 11.433328 5.127003 11.074084 8.849894 5.112641 6.466505 9.870953 2.496205 1.433239 2.847545 3.790699 0.000000 9.335289 2.924634 10.000243 7.943720 3.587065 4.774279 8.737894 2.471879 2.840667 1.404153 3.809662 2.441572 0.000000 11.823440 6.143677 10.492288 8.236860 5.387912 6.691215 9.376236 2.494633 1.434369 3.802837 2.834197 2.492853 4.274808 0.000000 10.753616 4.331940 11.033981 8.894216 4.793720 6.064116 9.798226 2.869273 2.460068 2.464143 4.303574 1.395922 1.424573 3.770103 0.000000 7.088367 1.256469 7.961084 6.048602 1.422287 2.424203 6.670658 2.613704 3.908174 1.506714 3.105126 4.348397 2.463015 5.104842 3.799028 0.000000 10.258532 5.583589 8.716731 6.559722 4.332408 5.371934 7.627665 2.469765 2.842655 3.816523 1.397476 4.274726 4.938553 2.442730 5.130390 4.500754 0.000000 11.560744 6.436388 9.853007 7.649166 5.360429 6.532287 8.792047 2.869896 2.462811 4.317314 2.456575 3.770708 5.133800 1.395150 4.921446 5.346746 1.429511 0.000000 4.120203 5.052368 3.711719 2.920908 3.650330 2.399908 2.572717 6.562989 7.929049 6.095416 6.077691 8.725746 7.130533 8.672808 8.390345 4.823696 7.029352 8.286260 0.000000 4.606920 6.466073 2.381542 2.405088 4.882290 3.746681 1.483756 7.660412 8.972207 7.331739 7.056641 9.835435 8.394169 9.586707 9.592658 6.152128 7.838309 9.087115 1.434980 0.000000 2.776485 4.860169 4.818109 4.339568 4.131331 2.763598 3.836749 7.102410 8.517654 6.426761 6.728015 9.208359 7.349545 9.387920 8.707382 4.992786 7.803369 9.082696 1.428781 2.439451 0.000000 4.082508 7.455162 2.695240 3.638879 6.127176 4.885463 2.448780 8.979928 10.322532 8.577712 8.371290 11.162542 9.601596 10.961316 10.852230 7.307811 9.161924 10.444517 2.488090 1.418922 2.818435 0.000000 5.249264 4.112877 4.397851 2.798260 2.298846 1.322528 3.112028 5.142754 6.481514 4.746562 4.716020 7.293763 5.834846 7.231578 7.031301 3.611353 5.710838 6.908355 1.473053 2.585185 2.483393 3.870886 0.000000 1.813225 6.107217 4.953556 5.096514 5.528529 4.160984 4.273519 8.489509 9.910188 7.802689 8.074275 10.596809 8.690386 10.765688 10.064138 6.348939 9.108016 10.416627 2.457893 2.793698 1.397552 2.414957 3.778645 0.000000 2.784905 7.319913 4.095365 4.845540 6.414453 5.069853 3.759327 9.362641 10.760048 8.800742 8.836022 11.522918 9.750004 11.512166 11.081013 7.409606 9.747388 11.063800 2.882621 2.451985 2.461510 1.401243 4.353600 1.414939 0.000000 8.149295 3.772569 7.525238 5.460459 2.496358 3.378373 6.317393 2.198756 3.474372 2.802697 1.094771 4.682666 4.188646 3.927148 4.965072 2.788675 2.153090 3.441281 5.187645 6.196459 5.779331 7.459152 3.917597 7.094870 7.866089 0.000000 12.526837 6.202910 11.973992 9.730979 6.176978 7.536604 10.798883 3.482851 2.183394 3.943762 4.658130 1.096378 3.440598 2.707713 2.168397 5.443845 4.897196 4.098227 9.764779 10.836769 10.285269 12.181718 8.319777 11.675993 12.580556 5.625410 0.000000 8.913122 2.627907 10.164852 8.233502 3.819441 4.797275 8.903951 3.455687 3.935439 2.152966 4.691867 3.434057 1.094799 5.369519 2.191950 2.606504 5.911602 6.202117 7.103081 8.416316 7.148658 9.533148 5.935899 8.425825 9.554690 4.889999 4.347598 0.000000 12.878094 7.054471 11.443116 9.182269 6.401833 7.726037 10.352564 3.480765 2.182610 4.669692 3.930448 2.705359 4.895266 1.096395 4.096504 6.055823 3.442525 2.167373 9.716351 10.612646 10.442727 11.998270 8.264108 11.826040 12.569273 5.023026 2.456339 5.973668 0.000000 11.392816 4.994273 11.907691 9.803666 5.698079 6.908578 10.679439 3.963714 3.455256 3.446949 5.397561 2.167590 2.183225 4.657301 1.094598 4.645188 6.198068 5.894581 9.221030 10.438264 9.468032 11.666788 7.902948 10.795173 11.845225 6.042576 2.507383 2.518095 4.798383 0.000000 10.238925 6.191370 8.400317 6.355708 4.789783 5.624843 7.386589 3.459616 3.937611 4.705488 2.161355 5.369087 5.917648 3.430215 6.200695 5.153422 1.095335 2.188382 6.986613 7.665032 7.806977 8.939627 5.791644 9.036456 9.573948 2.472283 5.972796 6.840861 4.342676 7.275282 0.000000 12.440071 7.507778 10.365312 8.211440 6.356681 7.474189 9.380220 3.964739 3.457485 5.412236 3.442403 4.656863 6.201904 2.166612 5.894337 6.417967 2.190650 1.094957 9.085669 9.785988 9.942627 11.134432 7.746722 11.247168 11.819791 4.334757 4.798533 7.278086 2.505383 6.816346 2.514687 0.000000 7.359332 3.248406 6.378525 4.253809 1.033136 2.095869 5.125932 2.741504 3.992821 2.564258 2.631285 4.819383 3.744684 4.810830 4.733218 2.117995 3.758692 4.720895 3.992590 5.022891 4.757432 6.370775 2.524238 6.141239 6.861454 2.297979 5.820191 4.191205 5.810947 5.691312 4.231371 5.671997 0.000000 2.925613 3.931668 5.799823 5.021492 3.652620 2.361688 4.726455 6.551003 7.969952 5.742570 6.311878 8.573126 6.586905 8.936662 7.981314 4.254192 7.492716 8.737530 2.164916 3.425488 1.093379 3.911779 2.642113 2.178606 3.456313 5.384426 9.663719 6.313543 9.982078 8.704240 7.602051 9.657577 4.457401 0.000000 4.958931 8.489580 2.281148 3.886675 7.036464 5.853992 2.593221 9.809240 11.114259 9.488529 9.142718 11.992022 10.531655 11.674083 11.742045 8.275112 9.833627 11.096620 3.461807 2.162526 3.910322 1.092253 4.743859 3.418204 2.174484 8.259439 12.985364 10.501442 12.694390 12.568134 9.545054 11.721744 7.177601 5.003571 0.000000 6.244764 4.752904 4.053819 2.055538 2.578113 2.136640 2.790103 5.000422 6.226242 4.851452 4.484683 7.119985 5.979669 6.825703 7.028310 3.997733 5.299534 6.431393 2.213987 2.831107 3.469386 4.240285 1.098135 4.662743 5.002631 3.828019 8.082491 6.234251 7.825748 7.936981 5.343155 7.194918 2.337976 3.734647 4.931819 0.000000 2.921830 8.274729 4.726457 5.792692 7.483506 6.129995 4.624694 10.433784 11.838091 9.849532 9.898926 12.591093 10.774532 12.592865 12.120922 8.436544 10.799775 12.129392 3.975425 3.447446 3.449181 2.175966 5.445975 2.187673 1.092853 8.913233 13.653244 10.536776 13.653351 12.865428 10.594939 12.873622 7.950857 4.357752 2.524855 6.084428 0.000000 C18H12ClN3O3 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 0 341.6638999999997 AuxInfo=1/0/N:18,17,15,14,12,11,13,25,22,21,23,9,19,24,8,10,20,16,1,6,5,7,2,3,4/E:(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2,23.1,24.1,25.1/rA:37ClO1O1O1NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;s3s4;;s8;s8;s8;s9;s10;s9;s12s13;s2s5s10;s11;s14s17;;s7s19;s19;s20;s6s19;s1s21;s22s24;s11;s12;s13;s14;s15;s17;s18;s5;s21;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3410530 0.0849939 0.0721284 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= 15931 NPrTT= 82370 LenC2= 12464 LenP2D= 38807. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 4.39D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 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= 262 262 263 263 263 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1541.03007198171 -1540.35225798764 0.677813994067 -1538.81424230840 1.538015679247 -1541.30022633675 -2.485984028348 -1541.39265128037 -0.092424943628 -1541.39955806865 -0.006906788276 -1541.52222989430 -0.122671825654 -1541.54147204335 -0.019242149050 -1541.54268183781 -0.001209794457 -1541.54354443783 -0.000862600024 -1541.54363811046 -0.000093672630 -1541.54364316352 -0.000005053056 -1541.54384966877 -0.000206505251 -1541.54385254748 -0.000002878711 -1541.54384092307 0.000011624416 -1541.54385348616 -0.000012563095 -1541.54385939111 -0.000005904954 -1541.54386124980 -0.000001858682 -1541.54386125708 -0.000000007281 -1541.54386125729 -0.000000000212 -1541.54386125732 -0.000000000027 -1541.54386125736 -0.000000000039 -1541.54386126 22 1.535212891208e+03 -7.661883903946e+03 2.561246805860e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 261040 IEndB= 261040 NGot= 402653184 MDV= 402488591 LenX= 402488591 LenY= 402408626 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= 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= 402652528 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= 660000000 NMat= 114 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= 114 NMatS0= 114 NMatT0= 0 NMatD0= 114 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.74D-14 1.00D-09 XBig12= 1.66D+03 1.91D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.74D-14 1.00D-09 XBig12= 1.20D+03 7.80D+00. 111 vectors produced by pass 2 Test12= 1.74D-14 1.00D-09 XBig12= 2.50D+00 1.65D-01. 111 vectors produced by pass 3 Test12= 1.74D-14 1.00D-09 XBig12= 3.02D-03 4.98D-03. 101 vectors produced by pass 4 Test12= 1.74D-14 1.00D-09 XBig12= 7.30D-07 6.91D-05. 26 vectors produced by pass 5 Test12= 1.74D-14 1.00D-09 XBig12= 9.64D-11 1.57D-06. 3 vectors produced by pass 6 Test12= 1.74D-14 1.00D-09 XBig12= 1.68D-14 1.79D-08. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 574 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 294.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 454.330 -5.308 293.445 -21.908 18.516 135.626 869.102 -56.927 714.386 -59.747 42.853 254.767 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4858.800S 2018-03-15T07:22:17.000+01:00 -100.72389 -18.80789 -18.80742 -18.75954 -14.22095 -14.08873 -14.07140 -10.02702 -9.99772 -9.99245 -9.97377 -9.96444 -9.95065 -9.94977 -9.94638 -9.94353 -9.94156 -9.93958 -9.93012 -9.92959 -9.92823 -9.92752 -9.92737 -9.92713 -9.92640 -9.20285 -7.02871 -7.01506 -7.01424 -1.11735 -0.99003 -0.96030 -0.94538 -0.84606 -0.82109 -0.80875 -0.79492 -0.76810 -0.73766 -0.73557 -0.72025 -0.69354 -0.67970 -0.65519 -0.62639 -0.59999 -0.58428 -0.57634 -0.56934 -0.56140 -0.54358 -0.51878 -0.49457 -0.49139 -0.47909 -0.47709 -0.46697 -0.46200 -0.45708 -0.44286 -0.43510 -0.42514 -0.42042 -0.41557 -0.40860 -0.40068 -0.39318 -0.38347 -0.37765 -0.37276 -0.37167 -0.36875 -0.35467 -0.35191 -0.34259 -0.31997 -0.31688 -0.31600 -0.30990 -0.28755 -0.28627 -0.27844 -0.27508 -0.27237 -0.25877 -0.25294 -0.24460 -0.24074 -0.23066 -0.22481 -0.21386 -0.15118 -0.11429 -0.09586 -0.06420 -0.06155 -0.05558 -0.03201 -0.03172 -0.00873 0.02759 0.04156 0.04569 0.07390 0.08026 0.09184 0.09619 0.10421 0.10690 0.11079 0.11727 0.12105 0.12459 0.12980 0.13169 0.13556 0.15240 0.16353 0.17386 0.18001 0.18277 0.18584 0.19121 0.19580 0.20389 0.21099 0.21832 0.22149 0.23372 0.23626 0.23898 0.24260 0.25349 0.26134 0.26478 0.27228 0.27616 0.28296 0.28439 0.29240 0.29391 0.30559 0.31159 0.32129 0.32245 0.32430 0.32944 0.33735 0.33956 0.33998 0.34832 0.35163 0.35202 0.35883 0.36081 0.36444 0.37010 0.37096 0.37979 0.38309 0.38417 0.38484 0.39368 0.39852 0.40955 0.41271 0.41704 0.41867 0.42868 0.43371 0.44057 0.44534 0.45168 0.46141 0.46487 0.47014 0.48604 0.49695 0.49973 0.51564 0.53378 0.53751 0.54529 0.55243 0.55529 0.56703 0.57554 0.58505 0.59173 0.59446 0.59982 0.60532 0.61208 0.62036 0.63132 0.65480 0.66427 0.66925 0.67085 0.67721 0.67884 0.69369 0.71169 0.71681 0.72828 0.73903 0.75566 0.75911 0.76821 0.79930 0.80845 0.81761 0.82924 0.84307 0.87271 0.87374 0.89211 0.90689 0.92384 0.93151 0.94645 0.95065 0.95772 0.96004 0.97167 0.97476 0.98648 1.01687 1.02635 1.05959 1.07509 1.09527 1.11105 1.12795 1.14693 1.15297 1.16777 1.19544 1.20521 1.21377 1.24818 1.27622 1.28036 1.30941 1.34339 1.37452 1.41790 1.42498 1.45676 1.51565 1.56174 1.68358 1.74836 5.85502 5.88954 5.89185 8.79665 22.22827 22.24886 22.45537 22.48220 22.50928 22.53728 22.55045 22.56635 22.58299 22.59418 22.64596 22.65286 22.65937 22.67673 22.70426 22.74029 22.74584 22.77030 31.33195 31.39857 31.51548 41.44411 41.53949 41.54829 217.69930 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 Cl O O O N 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 -0.014980 -0.195192 -0.203848 -0.231636 -0.409478 0.059124 0.026092 0.193839 0.396065 0.157101 -0.393732 -0.428075 -0.381411 -0.422820 -0.238114 0.112497 -0.246399 -0.241946 0.334141 0.227316 -0.268097 -0.344955 -0.376817 -0.145549 -0.206518 0.269211 0.245163 0.271666 0.242865 0.238626 0.235944 0.236360 0.325275 0.326109 0.293033 0.290504 0.268632 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Cl O O O N N N C C C C C C C C C C C C C C C C C C -0.014980 -0.195192 -0.203848 -0.231636 -0.084203 0.059124 0.026092 0.193839 0.396065 0.157101 -0.124521 -0.182911 -0.109745 -0.179954 0.000512 0.112497 -0.010455 -0.005586 0.334141 0.227316 0.058012 -0.051922 -0.086312 -0.145549 0.062115 0.00000 1.27462354e+00 4.73890204e-01 -4.26595221e-02 4.54329701e+02 -5.30836965e+00 2.93445386e+02 -2.19083255e+01 1.85155187e+01 1.35625974e+02 -5.8662 -1.0233 -0.0021 -0.0020 -0.0014 2.0958 11.8482 17.2834 26.9381 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 11.3792 17.2549 26.9248 30.6676 67.0244 69.7503 79.1266 112.1092 144.7346 171.4528 180.9439 195.0101 204.0698 209.3372 253.1578 278.8902 301.2703 323.8607 330.9313 334.7801 380.7904 406.3196 424.1826 447.9968 449.2672 471.4682 499.1904 507.3085 523.8910 560.7327 569.2308 577.0098 625.5840 642.6802 653.9119 658.1984 676.6898 695.8224 718.5558 726.7555 759.5390 783.3781 787.8601 789.6119 792.4852 829.3204 833.0414 868.1825 890.6732 915.4184 933.7012 939.5047 954.3258 974.1480 983.3591 994.2239 1000.5899 1001.6799 1027.4600 1046.7066 1054.8111 1089.4969 1093.7721 1131.2934 1149.1954 1154.8453 1178.8402 1184.7023 1195.0372 1215.8542 1236.5962 1239.6536 1261.0159 1283.0441 1299.1691 1356.9898 1370.0678 1385.6715 1401.6999 1411.1462 1417.2710 1439.6095 1448.6220 1451.9267 1496.1275 1514.9976 1530.8832 1561.1823 1583.2145 1591.3162 1597.5385 1622.5392 1629.7964 3094.4803 3127.2667 3130.5248 3136.7731 3149.8578 3152.5334 3167.6981 3168.6647 3172.8857 3175.4452 3194.2361 3366.2507 7.9708 13.0018 7.3805 6.6823 8.5098 6.3605 8.0170 5.5783 6.5334 5.2269 7.1931 6.0098 6.3325 3.6286 5.6508 5.4157 18.2318 5.8150 9.0097 5.9486 5.8054 3.9836 8.6690 3.6522 4.3022 3.2976 8.0420 5.3850 6.9111 4.9190 5.4152 4.8051 4.3226 4.8148 5.7092 4.9590 1.3251 7.5925 3.8069 5.1072 1.4864 6.6668 4.0993 2.6668 4.4307 1.6936 1.4276 6.1693 1.6152 5.2543 1.3534 1.4153 1.5079 1.3825 1.3290 1.4816 1.3527 4.2605 2.8170 4.3130 3.1016 1.9198 2.7171 3.2106 1.6368 1.4847 1.2095 1.8960 2.0371 2.1895 1.8389 2.0762 1.4425 1.8857 1.9416 4.1790 2.4437 4.4549 2.7300 6.4544 6.5556 2.3915 2.3896 2.3930 1.9369 3.7441 6.1138 6.1583 7.2746 5.3084 7.4830 6.9368 6.7584 1.0903 1.0868 1.0877 1.0882 1.0915 1.0944 1.1002 1.0991 1.0928 1.0893 1.0968 1.0761 0.0006 0.0023 0.0032 0.0037 0.0225 0.0182 0.0296 0.0413 0.0806 0.0905 0.1388 0.1347 0.1554 0.0937 0.2134 0.2482 0.9750 0.3593 0.5813 0.3928 0.4960 0.3875 0.9190 0.4319 0.5116 0.4319 1.1807 0.8166 1.1176 0.9112 1.0338 0.9426 0.9967 1.1717 1.4383 1.2658 0.3575 2.1659 1.1581 1.5893 0.5052 2.4105 1.4992 0.9797 1.6395 0.6863 0.5837 2.7397 0.7549 2.5942 0.6952 0.7361 0.8091 0.7730 0.7572 0.8629 0.7979 2.5186 1.7522 2.7841 2.0332 1.3426 1.9152 2.4210 1.2736 1.1666 0.9903 1.5679 1.7141 1.9071 1.6568 1.8798 1.3515 1.8289 1.9308 4.5339 2.7026 5.0398 3.1602 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