Gaussian 09 GINC-KIMIK2023 CBGUSER 000298651 EM64L-G09RevD.01 18-Apr-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 287.67769999999985 0 1 AuxInfo=1/0/N:22,21,19,20,17,18,12,11,15,16,13,14,10,9,8,7,6,5,4,3,2,1/E:(3,4)(5,6)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:37ClCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;s2;s3;s2;s4s5;s3;s4;s5;s6;s9;s10s11;s7;s7;s8;s8;s13;s14;s15;s16;s17s18;s19s20;s2;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11431.inp" -scrdir="/scratch/" chk=000298651.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 000298651 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 2 2 2 3 3 4 4 5 5 6 7 7 8 8 9 9 10 10 11 11 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 2 3 5 23 4 7 6 8 6 9 10 13 14 15 16 11 24 12 25 12 26 27 17 28 18 29 19 30 20 31 21 32 21 33 22 34 22 35 36 37 1.7876 1.5252 1.5099 1.1134 1.3606 1.4651 1.4827 1.4656 1.4275 1.3823 1.3861 1.4051 1.4034 1.4051 1.4048 1.4085 1.0882 1.4076 1.0884 1.3947 1.0891 1.0896 1.3967 1.0888 1.3977 1.09 1.3967 1.089 1.397 1.0902 1.399 1.0887 1.3983 1.0889 1.3989 1.0887 1.3986 1.089 1.0882 1.0883 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 1 3 3 5 2 2 4 3 3 6 2 2 6 4 4 5 3 3 13 4 4 15 5 5 11 6 6 12 9 9 12 10 10 11 7 7 17 7 7 18 8 8 19 8 8 20 13 13 21 14 14 21 15 15 22 16 16 22 17 17 18 19 19 20 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 3 5 23 5 23 23 4 7 7 6 8 8 6 9 9 5 10 10 13 14 14 15 16 16 11 24 24 12 25 25 12 26 26 11 27 27 17 28 28 18 29 29 19 30 30 20 31 31 21 32 32 21 33 33 22 34 34 22 35 35 18 36 36 20 37 37 111.1006 109.8577 107.4066 103.171 111.9638 113.3674 110.6331 121.0347 128.2718 109.2623 127.594 123.1436 108.718 130.0631 121.2181 108.1824 131.3959 120.4158 119.5384 120.5907 119.8707 120.1646 120.1006 119.7344 118.0628 121.2238 120.7094 118.2736 121.1248 120.5992 120.9166 119.2007 119.8818 121.1115 119.1335 119.7544 119.9216 119.8832 120.1945 119.8369 120.117 120.046 119.9587 119.9177 120.1211 119.9603 119.7799 120.2596 120.1701 119.8508 119.979 120.2637 119.7489 119.9874 120.2097 119.8463 119.9439 120.2091 119.7945 119.9962 119.9346 120.016 120.0493 119.9263 120.035 120.0386 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 1 1 5 5 23 23 1 1 3 3 23 23 2 2 7 7 2 2 4 4 3 3 8 8 3 3 6 6 2 2 9 9 2 2 6 6 4 4 5 5 3 3 14 14 3 3 13 13 4 4 16 16 4 4 15 15 5 5 24 24 6 6 25 25 9 9 26 26 7 7 28 28 7 7 29 29 8 8 30 30 8 8 31 31 13 13 32 32 14 14 33 33 15 15 34 34 16 16 35 35 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 3 3 3 3 3 3 5 5 5 5 5 5 4 4 4 4 7 7 7 7 6 6 6 6 8 8 8 8 6 6 6 6 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 11 11 11 11 12 12 12 12 12 12 12 12 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 4 7 4 7 4 7 6 9 6 9 6 9 6 8 6 8 13 14 13 14 5 10 5 10 15 16 15 16 4 10 4 10 11 24 11 24 12 25 12 25 17 28 17 28 18 29 18 29 19 30 19 30 20 31 20 31 12 26 12 26 11 27 11 27 10 27 10 27 21 32 21 32 21 33 21 33 22 34 22 34 22 35 22 35 18 36 18 36 17 36 17 36 20 37 20 37 19 37 19 37 119.5324 -63.0704 1.8717 179.2688 -120.3771 57.02 -119.8771 59.7852 -1.3468 178.3155 119.9557 -60.382 -1.6739 178.2085 -178.8329 1.0495 -106.8076 73.3475 70.0892 -109.7557 0.77 -178.3233 -179.1186 1.788 -128.5619 51.2045 51.3055 -128.9282 0.4521 179.6635 -179.2457 -0.0343 -179.9365 -0.6601 -0.3105 178.9659 179.3359 -0.1061 0.3347 -179.1073 179.6316 -0.6596 -0.5224 179.1864 -179.6429 0.4509 0.5128 -179.3935 179.9853 0.5614 0.2181 -179.2058 179.8087 -0.3633 -0.4239 179.404 0.3546 -179.9956 -178.9256 0.7241 -0.292 179.9988 179.1531 -0.5561 -0.0552 179.6522 -179.7026 0.0048 0.1757 -179.9458 -179.5322 0.3463 -0.1573 179.7985 179.749 -0.2952 0.1287 -179.8004 179.5515 -0.3776 0.2839 -179.8753 -179.5432 0.2976 0.1808 -179.911 -179.6976 0.2107 -0.1902 179.9016 179.8542 -0.054 -0.2704 179.8562 179.6586 -0.2148 0.0634 179.9368 -179.777 0.0963 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 13861 NPrTT= 70631 LenC2= 12370 LenP2D= 39749. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 4.27D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00221 0.00681 0.01243 0.01375 0.01526 0.01648 0.01838 0.01873 0.01961 0.02028 0.02040 0.02056 0.02071 0.02078 0.02079 0.02085 0.02095 0.02104 0.02108 0.02109 0.02112 0.02115 0.02118 0.02119 0.02120 0.02123 0.02134 0.02156 0.02198 0.02210 0.02314 0.02546 0.04473 0.07151 0.10035 0.14850 0.15324 0.15988 0.15991 0.15997 0.15998 0.15999 0.15999 0.16000 0.16000 0.16003 0.16014 0.16028 0.16082 0.16145 0.16881 0.21983 0.21995 0.22001 0.22007 0.22033 0.22728 0.23347 0.23595 0.24234 0.24501 0.24893 0.24961 0.25028 0.27024 0.29596 0.30780 0.32262 0.34025 0.34703 0.34833 0.34865 0.34916 0.34934 0.34947 0.34950 0.34961 0.34972 0.35008 0.35017 0.35025 0.35035 0.35443 0.36490 0.37012 0.38320 0.40771 0.41483 0.41558 0.41636 0.41680 0.42491 0.44541 0.45123 0.45255 0.45398 0.45806 0.45880 0.45924 0.46105 0.46374 0.46887 0.47548 0.50819 0.53054 RFO step: Lambda=-2.92888463D-07. 1 2 0.00066454 0.00000032 0.00000030 0.00000018 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 3.69787 2.87735 2.85042 2.07816 2.63471 2.79625 2.81130 2.80389 2.69183 2.64564 2.66416 2.69868 2.69576 2.68808 2.68891 2.68610 2.06949 2.68138 2.06844 2.67289 2.06996 2.07073 2.66178 2.06663 2.66596 2.06756 2.66899 2.07112 2.66445 2.06958 2.67470 2.07087 2.67101 2.07089 2.67244 2.07071 2.67508 2.07048 2.07058 2.07053 1.94391 1.87422 1.76820 1.83462 2.00524 2.03544 1.89504 2.12959 2.25131 1.90863 2.23697 2.13699 1.88613 2.27640 2.12018 1.89697 2.28938 2.09678 2.11528 2.11270 2.05360 2.11474 2.09783 2.07002 2.06709 2.11203 2.10392 2.06968 2.11213 2.10134 2.10145 2.09113 2.09054 2.11087 2.08623 2.08608 2.11378 2.08834 2.08084 2.11344 2.08651 2.08303 2.10609 2.08527 2.09138 2.10605 2.07834 2.09878 2.10276 2.08546 2.09491 2.10275 2.08524 2.09519 2.09800 2.08940 2.09579 2.09929 2.08889 2.09501 2.07982 2.10119 2.10214 2.08684 2.09818 2.09816 1.94598 -1.31390 -0.07831 2.94500 -2.33975 0.68355 -2.00386 1.10433 0.06785 -3.10714 2.31134 -0.86365 0.05939 -3.04536 -2.95311 0.22533 -2.57843 0.50083 0.41874 -2.78518 -0.01596 3.13792 3.09131 -0.03800 -2.28509 0.89421 0.89770 -2.20619 -0.03469 3.09621 3.13671 -0.01558 -3.11105 0.01175 -0.00669 3.11612 -3.13174 0.01890 0.02331 -3.10924 3.10063 -0.01811 0.01933 -3.09942 -3.10220 0.06173 -0.02080 -3.14006 -3.11944 0.05435 -0.01496 -3.12436 3.11077 -0.02374 0.00592 -3.12859 0.02074 -3.13417 -3.10216 0.02612 -0.00936 3.13751 3.12325 -0.01307 -0.01290 3.12342 -3.14118 -0.00487 -0.00435 -3.13472 3.11449 -0.01588 0.00734 -3.13175 3.12663 -0.01245 0.01431 -3.12721 3.12359 -0.01793 0.00381 -3.13579 3.13824 -0.00137 -0.00970 3.14096 3.12060 -0.01192 0.00823 3.14075 -3.13588 -0.00337 -0.00434 3.13544 3.13718 -0.00622 -0.00467 3.13874 3.13493 -0.00485 -0.00004 0.00004 0.00006 -0.00001 0.00000 0.00001 0.00004 -0.00003 -0.00002 0.00002 0.00002 0.00004 0.00001 0.00001 0.00001 -0.00004 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00014 -0.00011 0.00002 -0.00001 -0.00003 0.00000 -0.00001 0.00011 -0.00010 0.00002 -0.00001 -0.00001 0.00001 -0.00003 0.00001 -0.00001 0.00003 -0.00002 -0.00007 0.00009 -0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00003 0.00003 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00009 -0.00010 -0.00002 -0.00003 0.00001 0.00000 -0.00007 -0.00007 0.00003 0.00003 -0.00002 -0.00002 0.00001 0.00002 0.00000 0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00002 0.00000 -0.00003 -0.00002 -0.00003 -0.00002 0.00002 0.00001 0.00002 0.00000 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00014 0.00003 -0.00001 0.00001 0.00011 0.00001 -0.00004 -0.00006 -0.00002 0.00003 0.00003 0.00004 0.00003 0.00001 0.00002 -0.00005 0.00000 -0.00003 0.00000 0.00003 0.00000 0.00000 -0.00001 -0.00003 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00019 -0.00028 0.00001 -0.00001 0.00001 0.00008 -0.00005 0.00005 -0.00002 0.00001 0.00010 -0.00010 0.00004 -0.00003 -0.00001 -0.00001 0.00001 0.00000 0.00003 0.00003 -0.00007 0.00000 0.00002 -0.00003 0.00002 -0.00008 0.00006 0.00000 -0.00002 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0.00000 0.00001 -0.00001 0.00002 -0.00002 -0.00005 -0.00009 0.00001 0.00004 -0.00003 0.00001 0.00001 0.00001 0.00003 0.00003 -0.00003 -0.00002 -0.00001 -0.00001 -0.00061 0.00001 0.00024 0.00000 -0.00006 -0.00005 0.00012 -0.00005 -0.00008 0.00005 0.00006 0.00002 -0.00005 0.00003 0.00001 -0.00011 0.00001 -0.00008 -0.00001 0.00007 0.00000 0.00000 -0.00003 0.00002 0.00004 0.00002 -0.00002 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00087 -0.00003 0.00030 -0.00010 -0.00060 -0.00031 0.00009 0.00008 -0.00020 0.00000 -0.00004 0.00001 0.00002 -0.00011 0.00007 -0.00001 0.00010 -0.00009 -0.00004 -0.00001 0.00001 0.00002 0.00004 -0.00004 -0.00002 -0.00017 0.00019 0.00004 -0.00003 0.00000 -0.00001 0.00010 -0.00009 0.00000 0.00005 -0.00005 0.00002 0.00000 -0.00003 -0.00005 -0.00006 0.00010 0.00001 0.00000 -0.00002 0.00003 -0.00002 -0.00001 -0.00001 -0.00001 0.00003 0.00004 -0.00005 0.00000 0.00001 -0.00003 0.00002 0.00000 -0.00002 0.00001 -0.00003 0.00000 0.00003 -0.00001 0.00003 -0.00001 0.00046 0.00021 0.00012 -0.00013 0.00105 0.00080 -0.00048 -0.00106 0.00046 -0.00013 -0.00066 -0.00124 -0.00063 -0.00005 -0.00039 0.00019 0.00184 0.00123 0.00156 0.00095 0.00095 0.00115 0.00041 0.00060 0.00022 -0.00054 0.00086 0.00011 -0.00085 -0.00102 -0.00032 -0.00049 0.00082 0.00053 0.00016 -0.00013 0.00034 -0.00011 0.00055 0.00010 -0.00030 0.00017 0.00029 0.00076 0.00022 0.00028 -0.00037 -0.00031 -0.00043 -0.00010 0.00032 0.00065 0.00033 0.00029 -0.00041 -0.00045 0.00009 -0.00023 0.00038 0.00006 -0.00031 -0.00028 0.00014 0.00017 -0.00001 -0.00005 0.00031 0.00027 0.00006 0.00012 -0.00041 -0.00034 0.00010 0.00004 0.00004 -0.00002 0.00004 0.00007 -0.00029 -0.00026 0.00015 0.00012 0.00018 0.00015 -0.00034 0.00017 -0.00040 0.00011 0.00025 -0.00025 0.00032 -0.00019 -0.00031 -0.00004 -0.00034 -0.00007 0.00022 -0.00005 0.00025 -0.00002 -0.00048 0.00004 0.00023 0.00001 0.00006 -0.00004 0.00008 -0.00011 -0.00010 0.00009 0.00008 0.00006 -0.00001 0.00004 0.00003 -0.00016 0.00001 -0.00012 -0.00001 0.00010 0.00000 0.00000 -0.00004 -0.00001 0.00003 0.00001 -0.00001 0.00000 -0.00003 0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00107 -0.00032 0.00030 -0.00011 -0.00059 -0.00024 0.00004 0.00013 -0.00022 0.00001 0.00006 -0.00008 0.00006 -0.00014 0.00006 -0.00002 0.00011 -0.00009 -0.00001 0.00002 -0.00006 0.00003 0.00006 -0.00007 0.00000 -0.00025 0.00025 0.00004 -0.00005 0.00002 -0.00003 0.00015 -0.00012 0.00001 0.00008 -0.00009 0.00006 0.00001 -0.00008 -0.00002 -0.00002 0.00003 0.00004 -0.00001 -0.00004 0.00004 -0.00003 -0.00002 0.00000 -0.00004 0.00004 0.00006 -0.00005 -0.00001 0.00001 -0.00004 0.00002 0.00001 -0.00003 0.00002 -0.00005 0.00002 0.00003 -0.00003 0.00004 -0.00001 -0.00015 -0.00056 -0.00023 -0.00065 0.00060 0.00018 -0.00041 -0.00122 0.00061 -0.00020 -0.00045 -0.00126 -0.00021 0.00016 0.00021 0.00057 0.00057 -0.00022 0.00009 -0.00070 0.00062 0.00093 0.00028 0.00059 0.00045 -0.00011 0.00086 0.00029 -0.00075 -0.00102 -0.00002 -0.00029 0.00092 0.00065 0.00001 -0.00026 0.00007 -0.00026 0.00041 0.00008 -0.00039 0.00011 0.00038 0.00088 0.00033 0.00038 -0.00044 -0.00039 -0.00027 0.00010 0.00029 0.00066 0.00015 0.00013 -0.00040 -0.00043 0.00013 -0.00018 0.00041 0.00010 -0.00027 -0.00022 0.00006 0.00011 0.00000 -0.00005 0.00030 0.00026 -0.00001 0.00012 -0.00050 -0.00037 0.00012 0.00010 0.00007 0.00005 0.00005 0.00006 -0.00031 -0.00031 0.00016 0.00012 0.00019 0.00014 -0.00032 0.00015 -0.00045 0.00002 0.00026 -0.00021 0.00029 -0.00018 -0.00030 -0.00003 -0.00030 -0.00004 0.00019 -0.00007 0.00024 -0.00003 3.69739 2.87739 2.85066 2.07816 2.63476 2.79621 2.81138 2.80378 2.69173 2.64573 2.66425 2.69874 2.69575 2.68813 2.68895 2.68594 2.06950 2.68126 2.06843 2.67299 2.06996 2.07073 2.66174 2.06662 2.66599 2.06757 2.66897 2.07112 2.66442 2.06960 2.67471 2.07087 2.67101 2.07090 2.67244 2.07071 2.67510 2.07048 2.07058 2.07052 1.94498 1.87391 1.76851 1.83451 2.00466 2.03520 1.89508 2.12971 2.25110 1.90864 2.23703 2.13691 1.88619 2.27626 2.12024 1.89695 2.28948 2.09669 2.11527 2.11272 2.05354 2.11477 2.09790 2.06994 2.06709 2.11177 2.10417 2.06971 2.11208 2.10136 2.10142 2.09127 2.09041 2.11088 2.08630 2.08598 2.11384 2.08835 2.08076 2.11342 2.08649 2.08306 2.10613 2.08526 2.09135 2.10609 2.07831 2.09876 2.10276 2.08542 2.09495 2.10281 2.08519 2.09518 2.09801 2.08936 2.09582 2.09929 2.08887 2.09502 2.07977 2.10121 2.10217 2.08681 2.09822 2.09815 1.94584 -1.31445 -0.07854 2.94435 -2.33915 0.68374 -2.00427 1.10311 0.06846 -3.10734 2.31089 -0.86491 0.05918 -3.04520 -2.95290 0.22590 -2.57786 0.50061 0.41884 -2.78588 -0.01535 3.13885 3.09159 -0.03741 -2.28463 0.89410 0.89856 -2.20590 -0.03544 3.09519 3.13669 -0.01587 -3.11013 0.01240 -0.00667 3.11586 -3.13167 0.01864 0.02373 -3.10915 3.10024 -0.01800 0.01971 -3.09854 -3.10187 0.06211 -0.02124 -3.14044 -3.11970 0.05445 -0.01467 -3.12370 3.11092 -0.02361 0.00552 -3.12901 0.02087 -3.13435 -3.10175 0.02622 -0.00962 3.13729 3.12331 -0.01296 -0.01291 3.12336 -3.14088 -0.00461 -0.00436 -3.13460 3.11399 -0.01626 0.00746 -3.13165 3.12671 -0.01240 0.01436 -3.12716 3.12328 -0.01823 0.00397 -3.13568 3.13843 -0.00122 -0.01002 3.14111 3.12016 -0.01190 0.00849 3.14054 -3.13560 -0.00355 -0.00464 3.13541 3.13688 -0.00626 -0.00447 3.13867 3.13517 -0.00488 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000142 0.000026 0.004210 0.000665 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.133400e-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 2 2 2 3 3 4 4 5 5 6 7 7 8 8 9 9 10 10 11 11 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 2 3 5 23 4 7 6 8 6 9 10 13 14 15 16 11 24 12 25 12 26 27 17 28 18 29 19 30 20 31 21 32 21 33 22 34 22 35 36 37 1.9568 1.5226 1.5084 1.0997 1.3942 1.4797 1.4877 1.4838 1.4245 1.4 1.4098 1.4281 1.4265 1.4225 1.4229 1.4214 1.0951 1.4189 1.0946 1.4144 1.0954 1.0958 1.4086 1.0936 1.4108 1.0941 1.4124 1.096 1.41 1.0952 1.4154 1.0959 1.4134 1.0959 1.4142 1.0958 1.4156 1.0957 1.0957 1.0957 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 1 3 3 5 2 2 4 3 3 6 2 2 6 4 4 5 3 3 13 4 4 15 5 5 11 6 6 12 9 9 12 10 10 11 7 7 17 7 7 18 8 8 19 8 8 20 13 13 21 14 14 21 15 15 22 16 16 22 17 17 18 19 19 20 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 3 5 23 5 23 23 4 7 7 6 8 8 6 9 9 5 10 10 13 14 14 15 16 16 11 24 24 12 25 25 12 26 26 11 27 27 17 28 28 18 29 29 19 30 30 20 31 31 21 32 32 21 33 33 22 34 34 22 35 35 18 36 36 20 37 37 111.3778 107.3851 101.3106 105.1159 114.8921 116.6221 108.5777 122.0162 128.9908 109.3565 128.1687 122.4406 108.0675 130.428 121.4774 108.6883 131.1716 120.1365 121.1967 121.0486 117.6626 121.1656 120.1969 118.6032 118.4354 121.0101 120.5456 118.5837 121.0161 120.3981 120.404 119.8127 119.7789 120.9441 119.5319 119.5233 121.1109 119.6532 119.2232 121.091 119.548 119.3488 120.67 119.4769 119.8274 120.6676 119.0801 120.251 120.4794 119.4878 120.0297 120.4789 119.4755 120.0455 120.2063 119.7135 120.0802 120.2802 119.6847 120.0351 119.1649 120.3894 120.4437 119.567 120.2171 120.2159 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 1 1 5 5 23 23 1 1 3 3 23 23 2 2 7 7 2 2 4 4 3 3 8 8 3 3 6 6 2 2 9 9 2 2 6 6 4 4 5 5 3 3 14 14 3 3 13 13 4 4 16 16 4 4 15 15 5 5 24 24 6 6 25 25 9 9 26 26 7 7 28 28 7 7 29 29 8 8 30 30 8 8 31 31 13 13 32 32 14 14 33 33 15 15 34 34 16 16 35 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 3 3 3 3 3 3 5 5 5 5 5 5 4 4 4 4 7 7 7 7 6 6 6 6 8 8 8 8 6 6 6 6 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 11 11 11 11 12 12 12 12 12 12 12 12 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 4 7 4 7 4 7 6 9 6 9 6 9 6 8 6 8 13 14 13 14 5 10 5 10 15 16 15 16 4 10 4 10 11 24 11 24 12 25 12 25 17 28 17 28 18 29 18 29 19 30 19 30 20 31 20 31 12 26 12 26 11 27 11 27 10 27 10 27 21 32 21 32 21 33 21 33 22 34 22 34 22 35 22 35 18 36 18 36 17 36 17 36 20 37 20 37 19 37 19 111.4965 -75.2807 -4.4866 168.7362 -134.058 39.1648 -114.813 63.2736 3.8873 -178.0261 132.4299 -49.4835 3.4028 -174.4861 -169.2007 12.9104 -147.7331 28.6956 23.9922 -159.579 -0.9146 179.7896 177.1189 -2.177 -130.9257 51.2345 51.4345 -126.4053 -1.9875 177.3997 179.7203 -0.8926 -178.2502 0.6734 -0.3832 178.5404 -179.4354 1.0826 1.3358 -178.1461 177.653 -1.0378 1.1073 -177.5835 -177.743 3.5369 -1.192 -179.912 -178.7307 3.1139 -0.8573 -179.0128 178.234 -1.3601 0.3394 -179.2547 1.1881 -179.5748 -177.7407 1.4964 -0.5361 179.7662 178.9492 -0.7486 -0.7392 178.9586 -179.9766 -0.2788 -0.2494 -179.6063 178.447 -0.91 0.4203 -179.436 179.1428 -0.7135 0.8197 -179.1761 178.9687 -1.0271 0.2185 -179.6677 179.8078 -0.0783 -0.556 179.9638 178.7974 -0.6828 0.4716 179.9514 -179.673 -0.1931 -0.2486 179.6476 179.7472 -0.3566 -0.2673 179.8365 179.6185 -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 = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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-962.6150 -717.1775 90.4340 -33.9612 14.5033 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 0 287.67769999999985 AuxInfo=1/0/N:22,21,19,20,17,18,12,11,15,16,13,14,10,9,8,7,6,5,4,3,2,1/E:(3,4)(5,6)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:37ClCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;s2;s3;s2;s4s5;s3;s4;s5;s6;s9;s10s11;s7;s7;s8;s8;s13;s14;s15;s16;s17s18;s19s20;s2;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.956828 0.000000 2.884398 1.522630 0.000000 3.743646 2.369586 1.394227 0.000000 2.805038 1.508380 2.406542 2.366491 0.000000 3.724140 2.374242 2.352017 1.487675 1.424457 0.000000 3.585472 2.626195 1.479711 2.594136 3.817159 3.795675 0.000000 5.028718 3.822898 2.588863 1.483755 3.777777 2.604392 3.252670 0.000000 3.440752 2.640861 3.787164 3.702041 1.400012 2.464094 5.153840 5.032458 0.000000 4.890259 3.714373 3.732380 2.638597 2.456249 1.409815 5.140530 3.217675 2.863477 0.000000 4.684128 3.883672 4.763649 4.286912 2.423970 2.820874 6.208885 5.368147 1.421423 2.465347 0.000000 5.276248 4.291233 4.737576 3.874259 2.804037 2.432096 6.199124 4.623898 2.460909 1.418923 1.414432 0.000000 4.997938 3.871277 2.533395 3.136417 4.849168 4.514275 1.428082 3.210113 6.213420 5.705749 7.121713 6.905214 0.000000 3.402218 3.086919 2.530211 3.836037 4.531418 4.851932 1.426537 4.600332 5.724928 6.247828 6.949087 7.163467 2.442547 0.000000 6.257999 4.836403 3.731850 2.531696 4.519480 3.203181 4.376441 1.422473 5.609379 3.334300 5.672093 4.701069 4.049449 5.787772 0.000000 5.344016 4.568141 3.224260 2.519924 4.769311 3.729131 3.483407 1.422912 6.053344 4.354560 6.456693 5.735068 3.333296 4.638783 2.446652 0.000000 5.955310 5.041485 3.827107 4.536760 6.159603 5.913540 2.470251 4.502306 7.500047 7.114120 8.476019 8.306688 1.408553 2.818854 5.254828 4.377384 0.000000 4.700342 4.470396 3.826674 5.046730 5.915154 6.176702 2.470585 5.579122 7.103421 7.557144 8.333930 8.524380 2.818752 1.410768 6.686311 5.436879 2.439466 0.000000 7.480463 6.172709 4.962048 3.826771 5.898236 4.551354 5.388272 2.463295 6.971953 4.518413 6.939617 5.848659 4.807269 6.771430 1.412367 2.824388 5.799346 7.507139 0.000000 6.731826 5.963141 4.592303 3.816687 6.087896 4.931041 4.695064 2.461563 7.329020 5.309596 7.588150 6.701083 4.227787 5.823295 2.823310 1.409966 5.026141 6.424831 2.445300 0.000000 5.843141 5.296016 4.343418 5.340497 6.621551 6.634522 2.864371 5.548719 7.897928 7.942053 9.024372 9.039628 2.451496 2.451714 6.472257 5.334934 1.415392 1.413438 7.096734 6.084826 0.000000 7.689057 6.653341 5.316940 4.332931 6.571119 5.272252 5.527149 2.849516 7.733793 5.384829 7.805735 6.757145 4.889723 6.792872 2.450413 2.450451 5.702862 7.398098 1.414193 1.415590 6.928967 0.000000 2.425419 1.099714 2.222018 3.237071 2.229618 3.250374 2.881204 4.649829 3.033740 4.533642 4.372195 4.969216 4.076792 3.057502 5.560039 5.434454 5.079232 4.307659 6.907466 6.806233 5.186472 7.450611 0.000000 3.384053 2.949864 4.340782 4.541216 2.176950 3.459757 5.565387 5.948659 1.095128 3.958284 2.191346 3.454533 6.732402 5.891946 6.605778 6.905000 7.926586 7.229647 7.985864 8.230672 8.155195 8.713212 3.040560 0.000000 5.728839 4.557432 4.260905 2.958838 3.455185 2.185397 5.548505 3.000629 3.957851 1.094571 3.455959 2.187052 5.890633 6.769925 2.783486 4.067400 7.276210 8.005498 3.748281 4.772551 8.235338 4.646921 5.412489 5.052470 0.000000 5.427899 4.806276 5.804105 5.380644 3.419033 3.916193 7.230119 6.453177 2.183681 3.453205 1.095377 2.177025 8.174929 7.892217 6.701989 7.533697 9.513529 9.274351 7.938824 8.645885 10.017709 8.832596 5.176979 2.522710 4.354468 0.000000 6.315157 5.385297 5.768144 4.797836 3.899752 3.426058 7.217502 5.340960 3.449453 2.178730 2.174599 1.095784 7.842662 8.225758 5.210376 6.421072 9.248762 9.577413 6.197247 7.237168 10.044571 7.145741 6.056100 4.354657 2.512951 2.498439 0.000000 5.526636 4.171461 2.753789 2.856892 4.841807 4.229344 2.186497 2.576536 6.196393 5.240703 6.918615 6.513925 1.093612 3.438535 3.129438 2.902371 2.164279 3.911973 3.822612 3.645300 3.435709 4.051032 4.489818 6.855796 5.268209 7.988055 7.365420 0.000000 2.574415 2.780609 2.748340 4.100799 4.264874 4.849912 2.184373 5.087392 5.301474 6.244586 6.605116 6.995339 3.438861 1.094106 6.339688 5.173202 3.912863 2.168035 7.416069 6.449067 3.437013 7.469232 2.708551 5.314198 6.894014 7.472499 8.076935 4.351442 0.000000 6.412700 4.793726 3.928406 2.748465 4.280225 3.026027 4.719010 2.181495 5.216875 2.979506 5.170353 4.203643 4.474910 6.128994 1.095990 3.440911 5.716549 7.086404 2.176197 3.919176 6.922518 3.441659 5.405346 6.218224 2.510457 6.146980 4.669621 3.555746 6.625958 0.000000 4.710345 4.294690 3.025839 2.721133 4.724439 3.939174 3.142640 2.176899 6.019018 4.757867 6.587385 6.049867 3.281548 4.047304 3.437399 1.095173 4.228292 4.846091 3.919546 2.177905 4.929492 3.443921 5.171556 6.757065 4.664201 7.650150 6.821732 3.214420 4.483275 4.343789 0.000000 7.001517 5.984350 4.700628 5.205494 6.992775 6.604092 3.457065 4.917047 8.338933 7.700093 9.227060 8.945730 2.168996 3.914603 5.435728 4.748679 1.095859 3.435309 5.755223 5.120883 2.180986 5.614203 6.032663 8.826937 7.739298 10.275852 9.829674 2.481939 5.008651 5.912852 4.773899 0.000000 5.017930 5.113579 4.699547 5.982242 6.607102 7.019724 3.457080 6.593818 7.697156 8.417789 8.994745 9.303556 3.914594 2.170860 7.744226 6.403190 3.435805 1.095869 8.576646 7.393341 2.179405 8.426306 4.850945 7.690119 8.928847 9.880303 10.375142 5.007803 2.486268 8.136759 5.717877 4.346113 0.000000 8.417115 7.002717 5.864919 4.704546 6.612221 5.256375 6.311555 3.452462 7.583488 5.026528 7.412131 6.245166 5.657601 7.715573 2.174790 3.920140 6.593907 8.424979 1.095773 3.440317 7.942636 2.180379 7.681020 8.617863 4.168742 8.350313 6.450166 4.611155 8.378030 2.500695 5.015297 6.438604 9.508437 0.000000 7.206386 6.673354 5.304786 4.690591 6.910713 5.832516 5.239987 3.450703 8.158985 6.249538 8.464656 7.614065 4.771150 6.193465 3.918930 2.172218 5.355939 6.652505 3.439672 1.095650 6.282447 2.181050 7.521014 9.017317 5.731963 9.514462 8.147327 4.354916 6.811959 5.014817 2.504305 5.411913 7.543498 4.348346 0.000000 6.828309 6.362624 5.439078 6.418163 7.706316 7.725444 3.960075 6.545910 8.968024 9.024070 10.109006 10.129867 3.444734 3.445647 7.410712 6.247489 2.184714 2.183533 7.927705 6.861071 1.095706 7.681739 6.193834 9.189751 9.290919 11.094850 11.131101 4.339035 4.341488 7.878449 5.843002 2.518129 2.517315 8.735290 6.955383 0.000000 8.743661 7.745330 6.393992 5.428576 7.656367 6.340526 6.522646 3.945192 8.797667 6.363446 8.809503 7.702294 5.784162 7.750032 3.443782 3.443265 6.445661 8.253485 2.181766 2.183011 7.677466 1.095676 8.536005 9.789395 5.546542 9.814884 8.003760 4.948345 8.461963 4.346872 4.349563 6.217278 9.268010 2.514843 2.515410 8.338537 0.000000 0.2985194 0.2512227 0.1512684 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= 250 251 251 251 252 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 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= 13861 NPrTT= 70631 LenC2= 12311 LenP2D= 39365. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 4.33D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 251 251 251 251 251 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1267.79333505642 -1267.89918833745 -0.105853281033 -1268.04456101848 -0.145372681027 -1267.67442610328 0.370134915200 -1268.04597896912 -0.371552865838 -1268.09085610064 -0.044877131524 -1268.09115138146 -0.000295280813 -1268.09121089370 -0.000059512241 -1268.09122218626 -0.000011292559 -1268.09138481164 -0.000162625386 -1268.09138506062 -0.000000248977 -1268.09138538103 -0.000000320410 -1268.09138576381 -0.000000382785 -1268.09138582064 -0.000000056830 -1268.09138582310 -0.000000002458 -1268.09138582333 -0.000000000224 -1268.09138582331 0.000000000016 -1268.09138582334 -0.000000000031 -1268.09138582 18 1.263547622999e+03 -6.491613661320e+03 2.198921764423e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=567072438. IVT= 221412 IEndB= 221412 NGot= 939524096 MDV= 381138519 LenX= 381138519 LenY= 381071514 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= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.82723026e-01 5.47255059e-01 -4.84677465e-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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.002356695 -0.031984048 0.034413038 0.000377282 0.022355687 -0.029125718 0.001319924 -0.012425639 -0.000218489 0.011747763 0.007402891 -0.003041916 -0.008848602 0.007523549 -0.004730783 -0.009589507 -0.015749066 -0.002327046 0.005198376 0.004555578 -0.002280573 0.001826252 -0.008415541 0.001352077 0.003933629 -0.006385624 -0.000520400 0.003753083 0.010985592 -0.000060215 0.011167626 -0.006930960 -0.000450835 0.004250739 0.011498458 -0.000035116 -0.000192663 0.002154750 -0.005085219 0.000906041 -0.003014253 0.007777563 0.005232910 0.001718045 -0.003624080 -0.003816208 -0.003119261 0.005034692 -0.006303067 0.001247538 -0.008391410 -0.003258603 -0.004236463 0.008636109 0.001971861 0.006795709 -0.007691495 -0.006837067 0.000422180 0.007779694 -0.010218360 -0.003139422 -0.000162860 -0.005559040 0.009246740 0.000083847 -0.000111605 0.002792064 0.005701519 0.001591256 -0.004643786 0.000042015 -0.000826064 0.004188164 0.000139120 0.004586865 -0.000368294 -0.000175054 0.003480761 0.002618240 -0.000065167 0.002414152 0.001893447 -0.003412590 0.001617069 0.000174445 0.001494810 0.002755150 -0.001154969 -0.003303694 0.000101965 -0.002016229 0.002105460 -0.003001206 0.000561903 -0.003899127 -0.001923732 -0.001754312 0.004045494 0.000709223 0.003367374 -0.003516946 -0.003128614 0.000863302 0.003302596 -0.005069514 -0.001511450 0.000155179 -0.002614772 0.004483660 0.000055520 0.034413038 0.007502033 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1268.10672138314 -1268.10708962389 -0.000368240759 -1268.10708584540 0.000003778493 -1268.10709186497 -0.000006019573 -1268.10709599959 -0.000004134618 -1268.10709545810 0.000000541492 -1268.10709626147 -0.000000803365 -1268.10709651289 -0.000000251423 -1268.10709655839 -0.000000045501 -1268.10709655985 -0.000000001463 -1268.10709655991 -0.000000000058 -1268.10709655998 -0.000000000075 -1268.10709656001 -0.000000000024 -1268.10709656 13 1.262470794993e+03 -6.437731824605e+03 2.172565909631e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=567072438. IVT= 221412 IEndB= 221412 NGot= 939524096 MDV= 381138519 LenX= 381138519 LenY= 381071514 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= 33411 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 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 -100.682324 -9.970867 -9.929715 -9.926912 -9.926883 -9.921822 -9.921803 -9.920764 -9.915429 -9.915072 -9.914724 -9.914504 -9.914384 -9.913316 -9.913045 -9.912552 -9.912204 -9.906931 -9.905918 -9.905554 -9.904347 -9.902007 -9.160692 -6.986464 -6.973006 -6.972800 -0.824949 -0.785497 -0.778651 -0.759963 -0.737125 -0.697226 -0.694048 -0.683189 -0.680534 -0.673195 -0.645010 -0.620512 -0.571570 -0.558346 -0.555112 -0.545113 -0.531386 -0.521877 -0.500097 -0.479034 -0.456345 -0.447644 -0.426177 -0.424179 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 0.74385 1.22401 0.97445 1.01181 1.08094 0.94021 1.80236 1.80011 1.78436 0.22789 0.22815 0.22966 0.91165 0.88274 0.67901 0.99000 0.94220 0.63215 1.17451 0.81379 0.71810 0.92323 0.90445 0.93603 0.70116 0.23870 0.22542 0.16032 1.17436 0.81374 0.74560 0.47156 0.89584 0.89193 0.79642 -0.13260 -0.15534 0.22812 1.17436 0.81365 0.74910 0.49959 0.89746 0.91967 0.77230 -0.03779 -0.10749 0.23654 1.17434 0.81375 0.75224 0.39395 0.91558 0.89711 0.79143 -0.12665 -0.19471 0.19041 1.17437 0.81370 0.75263 0.47643 0.90454 0.91949 0.77903 -0.05438 -0.11660 0.21332 1.17435 0.81381 0.75006 0.48404 0.89453 0.88230 0.82546 -0.09555 -0.04291 0.02788 1.17434 0.81379 0.74991 0.47538 0.84126 0.88016 0.88382 0.07785 -0.05439 -0.13532 1.17437 0.81401 0.75155 0.57078 0.91727 0.93992 0.75915 0.05108 0.20966 0.22467 1.17436 0.81399 0.75035 0.56599 0.91301 0.94138 0.76557 0.02355 0.19630 0.24512 1.17441 0.81415 0.75535 0.52818 0.93437 0.90534 0.76189 0.14555 -0.02267 0.24074 1.17442 0.81412 0.75594 0.52954 0.92237 0.92219 0.75450 0.06333 0.05890 0.24393 1.17438 0.81392 0.75267 0.56835 0.90753 0.88775 0.81482 0.05198 0.19841 0.21375 1.17437 0.81398 0.75104 0.57251 0.92892 0.87152 0.81334 0.07321 0.15109 0.21885 1.17439 0.81397 0.75043 0.56760 0.84007 0.88412 0.88683 0.22712 0.08545 0.19156 1.17440 0.81394 0.75321 0.56161 0.81514 0.90135 0.88892 0.15391 0.11437 0.20441 1.17441 0.81412 0.75390 0.52754 0.91823 0.87236 0.81635 0.08628 0.08162 0.19583 1.17441 0.81410 0.75315 0.53718 0.90856 0.88613 0.81143 0.00551 0.17505 0.18964 1.17441 0.81413 0.75409 0.53091 0.82319 0.89252 0.88911 0.12034 0.11277 0.12515 1.17442 0.81413 0.75517 0.52668 0.83206 0.88537 0.88716 0.20576 0.02962 0.11304 1.17442 0.81415 0.75492 0.54205 0.92749 0.86828 0.80430 0.14132 0.07025 0.15124 1.17442 0.81415 0.75523 0.54343 0.82710 0.90302 0.86970 0.16813 0.15490 0.03321 0.50770 0.17932 0.51488 0.22631 0.51524 0.21942 0.51542 0.25481 0.51566 0.25576 0.51648 0.22693 0.51300 0.23110 0.51580 0.22611 0.51442 0.22443 0.51621 0.25612 0.51615 0.25803 0.51591 0.25506 0.51554 0.25398 0.51596 0.25488 0.51564 0.25331 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 C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.085552 -0.795706 0.270359 0.082605 0.392552 0.137476 0.286032 0.293194 -0.412474 -0.389619 -0.237324 -0.239246 -0.383573 -0.368832 -0.421519 -0.381265 -0.240634 -0.255162 -0.236611 -0.223410 -0.248410 -0.243287 0.312979 0.258813 0.265335 0.229768 0.228581 0.256595 0.255894 0.258085 0.261158 0.227666 0.225815 0.229031 0.230472 0.229159 0.231054 0.00000 -1.53028511e-01 6.35161079e-01 -7.67507286e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3890 1.6144 -1.9508 2.5619 -118.8224 -122.4834 -138.0770 -0.5759 -5.0188 -1.5816 7.6385 3.9775 -11.6161 -0.5759 -5.0188 -1.5816 4.2620 68.8992 -56.1249 -27.6725 5.2433 -28.6113 -21.4437 34.0673 -28.9068 2.6026 -4483.4007 -3713.0987 -804.8485 37.6866 -2.7752 -107.2841 294.6026 2.1959 380.1588 -1344.6679 -1044.4301 -779.2222 120.6402 -74.5514 -16.8182 0 -1268.1070966 3.069E-9 3.511E-5 5.6790718,2.9571881,-8.6362599,-0.4282039,-3.7313475,-1.1758467 C01 [X(C21H15Cl1)] -0.1530285 0.6351611 -0.7675073 @ 0.000106906 0.000015941 -0.000048234 -0.000100762 -0.000078999 0.000205043 0.000009120 -0.000030243 -0.000088941 -0.000092808 -0.000006026 -0.000039486 0.000037328 0.000050313 -0.000026122 0.000006687 0.000005794 -0.000017027 0.000027997 0.000034011 0.000052903 0.000069308 -0.000014373 0.000048452 0.000066862 0.000021899 -0.000021027 0.000045882 -0.000006166 0.000034348 -0.000025093 -0.000049208 0.000005654 -0.000024178 0.000030384 -0.000003698 -0.000039689 0.000018115 0.000007684 -0.000002114 -0.000041173 -0.000027993 -0.000002027 0.000013783 -0.000007520 -0.000023171 0.000013521 -0.000000207 0.000021834 0.000016313 -0.000014370 -0.000017372 0.000018015 -0.000034108 -0.000007246 -0.000002340 0.000004334 0.000000501 -0.000014374 0.000011110 -0.000019181 -0.000005773 0.000017736 0.000007441 0.000013513 0.000005229 -0.000019892 0.000031229 -0.000034228 -0.000023738 -0.000007940 -0.000002215 0.000002897 -0.000007014 0.000005222 0.000001891 0.000013728 0.000002514 0.000004119 -0.000005509 -0.000000098 0.000000911 -0.000014182 -0.000024388 -0.000002670 0.000009548 -0.000013035 -0.000013859 -0.000001749 -0.000001996 -0.000004407 -0.000011091 -0.000000137 0.000003199 0.000000967 -0.000002339 0.000002629 -0.000004920 -0.000004230 0.000000509 0.000000645 0.000006978 0.000002425 -0.000003921 0.000005269 0.000000663 0.000000090 -0.000011608 -0.000000905 -0.000002807 0.000010534 287.67769999999985 AuxInfo=1/0/N:22,21,19,20,17,18,12,11,15,16,13,14,10,9,8,7,6,5,4,3,2,1/E:(3,4)(5,6)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:37ClCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;s2;s3;s2;s4s5;s3;s4;s5;s6;s9;s10s11;s7;s7;s8;s8;s13;s14;s15;s16;s17s18;s19s20;s2;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000298651 EM64L-G09RevD.01 18-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C21H15Cl)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 287.67769999999985 0 1 AuxInfo=1/0/N:22,21,19,20,17,18,12,11,15,16,13,14,10,9,8,7,6,5,4,3,2,1/E:(3,4)(5,6)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:37ClCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;s2;s3;s2;s4s5;s3;s4;s5;s6;s9;s10s11;s7;s7;s8;s8;s13;s14;s15;s16;s17s18;s19s20;s2;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12178.inp" -scrdir="/scratch/" chk=000298651-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 000298651 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000274 0.000062 0.056790 0.016574 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.591223e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1734.5879989082 258 600 258 79 79 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 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 0 287.67769999999985 AuxInfo=1/0/N:22,21,19,20,17,18,12,11,15,16,13,14,10,9,8,7,6,5,4,3,2,1/E:(3,4)(5,6)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:37ClCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;s2;s3;s2;s4s5;s3;s4;s5;s6;s9;s10s11;s7;s7;s8;s8;s13;s14;s15;s16;s17s18;s19s20;s2;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.956828 0.000000 2.884398 1.522630 0.000000 3.743645 2.369585 1.394226 0.000000 2.805039 1.508380 2.406543 2.366490 0.000000 3.724140 2.374242 2.352017 1.487674 1.424457 0.000000 3.585472 2.626196 1.479711 2.594136 3.817160 3.795675 0.000000 5.028718 3.822899 2.588864 1.483756 3.777777 2.604392 3.252670 0.000000 3.440753 2.640861 3.787164 3.702041 1.400013 2.464095 5.153841 5.032459 0.000000 4.890259 3.714374 3.732380 2.638597 2.456249 1.409815 5.140530 3.217675 2.863478 0.000000 4.684129 3.883672 4.763649 4.286911 2.423970 2.820875 6.208885 5.368147 1.421423 2.465348 0.000000 5.276248 4.291233 4.737576 3.874259 2.804037 2.432097 6.199124 4.623899 2.460909 1.418924 1.414432 0.000000 4.997938 3.871277 2.533394 3.136417 4.849167 4.514274 1.428082 3.210113 6.213420 5.705748 7.121713 6.905213 0.000000 3.402218 3.086919 2.530212 3.836037 4.531418 4.851932 1.426537 4.600332 5.724928 6.247829 6.949088 7.163467 2.442547 0.000000 6.257998 4.836403 3.731849 2.531696 4.519479 3.203180 4.376440 1.422472 5.609379 3.334299 5.672092 4.701069 4.049449 5.787772 0.000000 5.344016 4.568142 3.224261 2.519925 4.769311 3.729131 3.483407 1.422913 6.053345 4.354561 6.456693 5.735069 3.333296 4.638783 2.446652 0.000000 5.955309 5.041485 3.827106 4.536760 6.159602 5.913539 2.470250 4.502305 7.500047 7.114120 8.476018 8.306687 1.408553 2.818853 5.254827 4.377383 0.000000 4.700342 4.470395 3.826673 5.046729 5.915153 6.176702 2.470585 5.579122 7.103421 7.557144 8.333929 8.524379 2.818752 1.410767 6.686311 5.436878 2.439465 0.000000 7.480463 6.172709 4.962048 3.826772 5.898236 4.551354 5.388272 2.463295 6.971954 4.518413 6.939617 5.848659 4.807269 6.771430 1.412368 2.824389 5.799346 7.507139 0.000000 6.731825 5.963141 4.592304 3.816688 6.087896 4.931041 4.695064 2.461563 7.329021 5.309596 7.588150 6.701083 4.227787 5.823295 2.823311 1.409966 5.026140 6.424831 2.445300 0.000000 5.843141 5.296017 4.343418 5.340497 6.621551 6.634522 2.864371 5.548719 7.897928 7.942053 9.024372 9.039628 2.451497 2.451714 6.472257 5.334934 1.415392 1.413438 7.096734 6.084826 0.000000 7.689057 6.653342 5.316940 4.332932 6.571119 5.272251 5.527149 2.849516 7.733794 5.384829 7.805735 6.757145 4.889723 6.792873 2.450414 2.450451 5.702862 7.398099 1.414193 1.415590 6.928968 0.000000 2.425420 1.099714 2.222018 3.237070 2.229618 3.250374 2.881204 4.649829 3.033740 4.533642 4.372195 4.969216 4.076792 3.057502 5.560038 5.434454 5.079231 4.307659 6.907466 6.806233 5.186472 7.450611 0.000000 3.384054 2.949864 4.340782 4.541215 2.176950 3.459758 5.565387 5.948659 1.095128 3.958284 2.191345 3.454532 6.732402 5.891946 6.605778 6.905000 7.926585 7.229646 7.985865 8.230672 8.155195 8.713212 3.040560 0.000000 5.728839 4.557433 4.260906 2.958838 3.455185 2.185398 5.548506 3.000630 3.957852 1.094570 3.455959 2.187052 5.890633 6.769926 2.783486 4.067401 7.276210 8.005498 3.748282 4.772552 8.235338 4.646921 5.412490 5.052470 0.000000 5.427899 4.806276 5.804105 5.380643 3.419033 3.916194 7.230120 6.453178 2.183681 3.453205 1.095377 2.177024 8.174929 7.892218 6.701989 7.533698 9.513528 9.274351 7.938824 8.645885 10.017709 8.832596 5.176979 2.522710 4.354468 0.000000 6.315157 5.385296 5.768144 4.797836 3.899751 3.426058 7.217502 5.340960 3.449453 2.178730 2.174599 1.095783 7.842661 8.225758 5.210375 6.421072 9.248761 9.577412 6.197248 7.237168 10.044571 7.145740 6.056099 4.354656 2.512951 2.498438 0.000000 5.526636 4.171461 2.753789 2.856893 4.841807 4.229344 2.186497 2.576536 6.196394 5.240702 6.918615 6.513926 1.093611 3.438535 3.129438 2.902371 2.164279 3.911973 3.822612 3.645300 3.435709 4.051032 4.489817 6.855797 5.268209 7.988055 7.365420 0.000000 2.574414 2.780610 2.748340 4.100799 4.264874 4.849913 2.184374 5.087392 5.301474 6.244586 6.605116 6.995340 3.438862 1.094107 6.339688 5.173202 3.912863 2.168035 7.416069 6.449067 3.437013 7.469233 2.708552 5.314198 6.894015 7.472499 8.076934 4.351443 0.000000 6.412700 4.793726 3.928407 2.748465 4.280224 3.026026 4.719010 2.181495 5.216876 2.979506 5.170353 4.203643 4.474909 6.128994 1.095990 3.440912 5.716548 7.086403 2.176197 3.919176 6.922518 3.441659 5.405345 6.218224 2.510457 6.146980 4.669621 3.555746 6.625959 0.000000 4.710343 4.294689 3.025839 2.721133 4.724438 3.939173 3.142639 2.176898 6.019018 4.757867 6.587385 6.049867 3.281548 4.047304 3.437398 1.095173 4.228291 4.846090 3.919547 2.177905 4.929492 3.443922 5.171555 6.757065 4.664202 7.650150 6.821732 3.214420 4.483275 4.343789 0.000000 7.001517 5.984350 4.700628 5.205494 6.992775 6.604091 3.457065 4.917047 8.338933 7.700093 9.227060 8.945730 2.168996 3.914603 5.435728 4.748679 1.095859 3.435309 5.755223 5.120883 2.180986 5.614203 6.032663 8.826937 7.739298 10.275853 9.829674 2.481939 5.008652 5.912852 4.773899 0.000000 5.017930 5.113579 4.699547 5.982242 6.607103 7.019723 3.457080 6.593817 7.697157 8.417789 8.994745 9.303555 3.914595 2.170860 7.744225 6.403190 3.435805 1.095869 8.576646 7.393341 2.179405 8.426306 4.850945 7.690119 8.928847 9.880303 10.375141 5.007803 2.486268 8.136759 5.717876 4.346113 0.000000 8.417114 7.002717 5.864919 4.704547 6.612221 5.256374 6.311556 3.452462 7.583488 5.026528 7.412131 6.245166 5.657601 7.715574 2.174791 3.920141 6.593907 8.424979 1.095773 3.440318 7.942636 2.180379 7.681020 8.617863 4.168742 8.350313 6.450166 4.611155 8.378031 2.500695 5.015298 6.438605 9.508437 0.000000 7.206385 6.673354 5.304786 4.690592 6.910713 5.832516 5.239987 3.450703 8.158986 6.249538 8.464656 7.614065 4.771150 6.193466 3.918930 2.172218 5.355939 6.652505 3.439671 1.095650 6.282447 2.181049 7.521014 9.017317 5.731963 9.514462 8.147327 4.354916 6.811960 5.014817 2.504305 5.411913 7.543498 4.348346 0.000000 6.828309 6.362624 5.439079 6.418163 7.706317 7.725444 3.960075 6.545910 8.968025 9.024070 10.109006 10.129867 3.444735 3.445647 7.410712 6.247489 2.184715 2.183534 7.927705 6.861071 1.095706 7.681739 6.193835 9.189752 9.290919 11.094851 11.131101 4.339035 4.341488 7.878450 5.843002 2.518129 2.517316 8.735290 6.955384 0.000000 8.743661 7.745330 6.393992 5.428576 7.656366 6.340526 6.522645 3.945192 8.797668 6.363446 8.809503 7.702295 5.784161 7.750032 3.443782 3.443265 6.445660 8.253485 2.181765 2.183012 7.677466 1.095676 8.536005 9.789395 5.546542 9.814884 8.003760 4.948345 8.461963 4.346872 4.349564 6.217278 9.268009 2.514843 2.515409 8.338536 0.000000 C21H15Cl 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 0 287.67769999999985 AuxInfo=1/0/N:22,21,19,20,17,18,12,11,15,16,13,14,10,9,8,7,6,5,4,3,2,1/E:(3,4)(5,6)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:37ClCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;s2;s3;s2;s4s5;s3;s4;s5;s6;s9;s10s11;s7;s7;s8;s8;s13;s14;s15;s16;s17s18;s19s20;s2;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2985194 0.2512226 0.1512684 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= 13861 NPrTT= 70631 LenC2= 12311 LenP2D= 39365. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 4.33D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 251 251 251 251 251 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1267.83263722960 -1267.90963894611 -0.077001716504 -1268.03527394308 -0.125634996970 -1267.42374425248 0.611529690595 -1268.03174516727 -0.608000914789 -1268.10463058018 -0.072885412906 -1268.10683570957 -0.002205129390 -1268.10709975806 -0.000264048498 -1268.10716137898 -0.000061620920 -1268.10717065489 -0.000009275904 -1268.10710686779 0.000063787095 -1268.10710700202 -0.000000134224 -1268.10710714418 -0.000000142167 -1268.10710735708 -0.000000212894 -1268.10710738150 -0.000000024424 -1268.10710738278 -0.000000001281 -1268.10710738289 -0.000000000106 -1268.10710738290 -0.000000000008 -1268.10710738288 0.000000000016 -1268.10710738 19 1.262470729288e+03 -6.437731786464e+03 2.172565950885e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=567072862. IVT= 221836 IEndB= 221836 NGot= 939524096 MDV= 381138095 LenX= 381138095 LenY= 381071090 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= 33411 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= 939523464 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=566862087. 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= 33411 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= 1.41D-14 1.00D-09 XBig12= 9.68D+02 1.74D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.41D-14 1.00D-09 XBig12= 1.60D+02 2.43D+00. 111 vectors produced by pass 2 Test12= 1.41D-14 1.00D-09 XBig12= 8.86D-01 6.64D-02. 111 vectors produced by pass 3 Test12= 1.41D-14 1.00D-09 XBig12= 5.53D-04 1.46D-03. 92 vectors produced by pass 4 Test12= 1.41D-14 1.00D-09 XBig12= 1.43D-07 3.87D-05. 14 vectors produced by pass 5 Test12= 1.41D-14 1.00D-09 XBig12= 1.73D-11 2.71D-07. 3 vectors produced by pass 6 Test12= 1.41D-14 1.00D-09 XBig12= 3.45D-15 6.05D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 553 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 253.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 329.316 19.000 295.432 -11.252 -13.396 135.719 629.661 72.685 631.391 -37.029 -58.371 262.165 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4005.700S 2018-04-18T22:39:00.000+02:00 -100.68232 -9.97087 -9.92971 -9.92691 -9.92688 -9.92181 -9.92180 -9.92077 -9.91543 -9.91508 -9.91473 -9.91451 -9.91438 -9.91333 -9.91304 -9.91255 -9.91221 -9.90693 -9.90592 -9.90555 -9.90434 -9.90200 -9.16069 -6.98646 -6.97300 -6.97279 -0.82495 -0.78551 -0.77865 -0.75996 -0.73712 -0.69723 -0.69404 -0.68319 -0.68054 -0.67319 -0.64501 -0.62051 -0.57157 -0.55835 -0.55512 -0.54511 -0.53138 -0.52188 -0.50010 -0.47904 -0.45634 -0.44765 -0.42618 -0.42418 -0.41239 -0.40889 -0.40184 -0.39553 -0.39293 -0.38255 -0.38015 -0.37778 -0.37108 -0.36202 -0.35438 -0.33592 -0.32957 -0.32699 -0.32036 -0.31679 -0.30982 -0.30663 -0.30044 -0.29759 -0.27963 -0.25469 -0.24993 -0.23957 -0.23386 -0.23195 -0.22828 -0.22386 -0.18661 -0.10668 -0.06012 -0.04766 -0.04681 -0.03377 -0.02701 -0.00870 0.03147 0.08400 0.08923 0.09090 0.09999 0.10364 0.11204 0.11995 0.12641 0.12723 0.13079 0.13520 0.13664 0.14064 0.14366 0.14511 0.15109 0.15706 0.16744 0.17259 0.18897 0.19289 0.19834 0.20652 0.21074 0.21751 0.21889 0.22255 0.23313 0.24288 0.24610 0.25539 0.26670 0.27050 0.27224 0.27734 0.28250 0.28746 0.29237 0.29775 0.30405 0.31349 0.31778 0.32601 0.33187 0.33310 0.34156 0.34616 0.34964 0.35272 0.35898 0.36331 0.36608 0.36791 0.37037 0.37817 0.37946 0.38226 0.38943 0.39688 0.39827 0.39970 0.40238 0.40577 0.41184 0.41685 0.42383 0.42697 0.43995 0.44222 0.44925 0.45576 0.46011 0.46856 0.47595 0.48418 0.49582 0.50524 0.52055 0.52771 0.53063 0.54297 0.54774 0.55734 0.57106 0.58148 0.59036 0.59749 0.60871 0.61224 0.61954 0.62915 0.63244 0.63814 0.65151 0.65351 0.65493 0.68708 0.69339 0.69906 0.70318 0.71550 0.73433 0.74461 0.75425 0.76186 0.81396 0.82651 0.83954 0.88798 0.89134 0.90351 0.91878 0.92881 0.93032 0.93972 0.95241 0.96300 0.96773 0.97715 0.99870 1.01370 1.02523 1.04099 1.06645 1.08440 1.09698 1.10951 1.13559 1.14374 1.16049 1.17672 1.18403 1.21379 1.22981 1.23173 1.25858 1.28715 1.31736 1.32432 1.33959 1.37803 1.38538 1.46669 1.50073 1.51459 5.91825 5.94774 5.96636 8.71285 22.26421 22.41760 22.42348 22.49907 22.54710 22.55709 22.56483 22.57209 22.58479 22.61458 22.62962 22.65632 22.67239 22.68594 22.69401 22.70390 22.72713 22.77357 22.78019 22.78961 22.81723 217.58663 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 C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.085498 -0.795726 0.270239 0.082635 0.392599 0.137520 0.286239 0.293167 -0.412558 -0.389657 -0.237289 -0.239226 -0.383678 -0.368845 -0.421601 -0.381297 -0.240672 -0.255144 -0.236598 -0.223433 -0.248432 -0.243304 0.313030 0.258834 0.265370 0.229752 0.228560 0.256615 0.255872 0.258106 0.261178 0.227679 0.225805 0.229028 0.230481 0.229165 0.231085 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 Cl C C C C C C C C C C C C C C C C C C C C C -0.085498 -0.482696 0.270239 0.082635 0.392599 0.137520 0.286239 0.293167 -0.153724 -0.124287 -0.007537 -0.010666 -0.127063 -0.112973 -0.163495 -0.120119 -0.012993 -0.029340 -0.007570 0.007047 -0.019267 -0.012219 0.00000 -1.05634349e-01 8.04958836e-01 -5.97226417e-01 3.29316367e+02 1.90004114e+01 2.95432271e+02 -1.12524774e+01 -1.33958086e+01 1.35718973e+02 -6.2786 -0.0022 -0.0022 -0.0009 1.7011 4.1466 23.5466 39.8235 57.3997 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 23.3895 39.8209 57.3904 66.7070 68.0942 99.5484 113.8832 144.6531 191.6332 202.5217 234.7256 257.5239 275.6945 304.3707 338.1931 386.8172 401.7400 403.8747 427.6452 463.0872 503.6281 530.6200 565.2951 598.9776 607.0206 615.0192 622.1234 628.0317 659.4435 693.6261 698.8735 704.4442 720.4634 756.1606 766.4159 777.2811 789.7809 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1268.1071074 5.313E-9 6.179E-5 0.2880801 0.3055758 C01 [X(C21H15Cl1)] -0.1528125 0.6352547 -0.767396 -0.2918243 0.1043883 -0.0535099 -0.0203799 -0.4257809 0.1866191 0.0417676 0.4864875 -0.5784493 0.2601341 -0.3313023 0.0681638 0.0291899 0.5140514 -0.2151896 -0.0514688 -0.3975126 0.719491 0.0891819 0.3151298 0.0708066 0.0381569 -0.2265114 0.0329549 0.0940686 -0.0535276 -0.145494 0.1551416 -0.2378181 0.0242159 -0.2202379 0.3500834 0.0082305 -0.0384727 -0.0419316 -0.0655623 -0.3434829 0.0268974 -0.0778717 0.1020999 -0.0219001 -0.0339578 -0.0568346 -0.0159386 -0.079468 0.2629519 0.2012318 -0.0817832 0.0424824 -0.126399 0.00329 0.0233964 0.0125009 0.0113232 0.189189 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