Gaussian 09 GINC-KIMIK2024 CBGUSER 000224428 EM64L-G09RevD.01 2-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 303.1012999999998 0 1 AuxInfo=1/0/N:18,19,20,21,12,13,16,17,5,14,15,6,7,8,9,10,11,1,2,3,4/E:(1,2,3,4)(5,6)(7,8)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:41ClClNNCC3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s3;s4;s1s6;s2s7;s6;s7;s8s10;s9s11;s8s12;s9s13;s3;s3;s4;s4;s5;s5;s12;s13;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29297.inp" -scrdir="/scratch/" chk=000224428.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 000224428 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 35 35 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 2 3 3 3 4 4 4 5 5 5 5 6 6 7 7 8 8 9 9 10 11 12 12 13 13 14 15 16 17 18 18 18 19 19 19 20 20 20 21 21 21 10 11 8 18 19 9 20 21 6 7 22 23 10 12 11 13 14 16 15 17 14 15 16 24 17 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 1.7376 1.7377 1.4248 1.4895 1.489 1.4247 1.4895 1.4889 1.5033 1.5033 1.1127 1.1127 1.3973 1.4084 1.3973 1.4084 1.4117 1.4182 1.4116 1.4182 1.3937 1.3937 1.3888 1.0928 1.3888 1.0928 1.0881 1.0881 1.0884 1.0884 1.1011 1.1024 1.1047 1.1023 1.1012 1.1048 1.1011 1.1047 1.1024 1.1012 1.1023 1.1048 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 8 8 18 9 9 20 6 6 6 7 7 22 5 5 10 5 5 11 3 3 14 4 4 15 1 1 6 2 2 7 6 6 16 7 7 17 8 8 10 9 9 11 8 8 12 9 9 13 3 3 3 30 30 31 3 3 3 33 33 34 4 4 4 36 36 37 4 4 4 39 39 40 3 3 3 4 4 4 5 5 5 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 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 18 19 19 20 21 21 7 22 23 22 23 23 10 12 12 11 13 13 14 16 16 15 17 17 6 14 14 7 15 15 16 24 24 17 25 25 10 26 26 11 27 27 12 28 28 13 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 116.2848 116.5803 111.5689 116.2859 116.5789 111.5691 111.2343 109.5927 111.4277 111.4274 109.5937 103.3145 123.3948 119.8479 116.757 123.3942 119.8487 116.7569 120.983 120.3914 118.324 120.9825 120.3918 118.3241 120.0318 116.7249 123.2433 120.0325 116.724 123.2434 121.6671 118.9161 119.4162 121.6671 118.9157 119.4166 119.3267 121.0961 119.5728 119.3266 121.0964 119.5725 120.6779 120.1456 119.1703 120.6779 120.1452 119.1707 113.741 109.3777 109.608 108.5836 108.4995 106.7936 109.4721 113.8634 109.4195 108.5161 106.7142 108.6064 113.7409 109.6087 109.3774 108.4993 108.5836 106.7936 113.8633 109.4723 109.419 108.5162 108.6064 106.7144 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 19 19 8 8 8 19 19 19 8 8 8 18 18 18 20 20 21 21 9 9 9 21 21 21 9 9 9 20 20 20 7 7 22 22 23 23 6 6 22 22 23 23 5 5 12 12 5 5 10 10 5 5 13 13 5 5 11 11 3 3 16 16 3 3 14 14 4 4 17 17 4 4 15 15 1 1 6 6 2 2 7 7 6 6 24 24 7 7 25 25 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 8 8 8 8 18 18 18 18 18 18 19 19 19 19 19 19 9 9 9 9 20 20 20 20 20 20 21 21 21 21 21 21 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 14 16 14 16 30 31 32 30 31 32 33 34 35 33 34 35 15 17 15 17 36 37 38 36 37 38 39 40 41 39 40 41 10 12 10 12 10 12 11 13 11 13 11 13 1 14 1 14 16 24 16 24 2 15 2 15 17 25 17 25 10 26 10 26 12 28 12 28 11 27 11 27 13 29 13 29 8 26 8 26 9 27 9 27 8 28 8 28 9 29 9 29 -156.9925 29.42 -22.1156 164.2969 65.428 -172.9878 -56.2169 -71.6153 49.9689 166.7399 174.8407 -63.5089 58.2194 -48.2531 73.3972 -164.8745 -156.9877 29.4246 -22.1109 164.3014 65.4324 -56.2126 -172.9838 -71.61 166.7449 49.9738 -63.5067 174.8427 58.2212 73.3998 -48.2508 -164.8723 99.601 -80.1945 -136.7348 43.4697 -23.0134 157.1911 99.5982 -80.1975 -23.0147 157.1896 -136.7366 43.4678 -0.1102 179.9838 179.6912 -0.2149 179.9992 0.2744 0.1904 -179.5344 -0.111 179.9834 179.6905 -0.2151 179.9985 0.2729 0.1896 -179.536 -173.0432 6.1832 0.6737 179.9001 173.0519 -6.0316 -0.7035 -179.787 -173.0445 6.1818 0.6725 179.8989 173.0523 -6.0307 -0.7033 -179.7863 179.8681 0.6297 -0.223 -179.4613 179.8697 0.6314 -0.2218 -179.4601 0.2705 179.3628 179.9939 -0.9137 0.2713 179.3632 179.9956 -0.9126 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 216 246 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 41 41 41 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= 15225 NPrTT= 75190 LenC2= 12712 LenP2D= 38885. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 4.06D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00062 0.00470 0.00508 0.00515 0.00661 0.00722 0.00722 0.00724 0.01364 0.01405 0.01476 0.01515 0.01741 0.01845 0.01926 0.01961 0.02018 0.02034 0.02049 0.02070 0.02088 0.02099 0.02118 0.02144 0.02146 0.02148 0.02159 0.02170 0.04882 0.06443 0.06912 0.06927 0.06929 0.06971 0.07148 0.07221 0.07229 0.07461 0.10130 0.13328 0.15624 0.15855 0.15972 0.15981 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16006 0.16049 0.16093 0.16177 0.16243 0.17949 0.22136 0.22367 0.22528 0.23480 0.23664 0.24619 0.24857 0.24993 0.24999 0.25000 0.25000 0.25000 0.25000 0.26061 0.26245 0.27480 0.31715 0.32029 0.32304 0.32311 0.32667 0.32770 0.32989 0.33127 0.33153 0.33163 0.33417 0.33424 0.33429 0.33453 0.33503 0.33530 0.33549 0.33558 0.33565 0.33785 0.33934 0.34487 0.34522 0.34892 0.34993 0.35028 0.35849 0.39777 0.40540 0.40629 0.41156 0.41753 0.42727 0.43996 0.44507 0.44707 0.46026 0.46181 0.46471 0.47195 0.49705 0.51870 RFO step: Lambda=-8.79695911D-08. 1 2 3 0.00157338 0.00000198 0.00000000 0.00000403 0.00000389 0.00000389 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 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 3.49047 3.49047 2.64406 2.77273 2.77155 2.64406 2.77273 2.77155 2.88637 2.88637 2.08637 2.08637 2.66783 2.68784 2.66783 2.68784 2.70120 2.70593 2.70120 2.70594 2.65442 2.65442 2.65422 2.07204 2.65422 2.07204 2.06248 2.06248 2.06584 2.06584 2.09667 2.08161 2.09673 2.08141 2.09723 2.09708 2.09668 2.09672 2.08161 2.09723 2.08141 2.09708 2.09331 2.09338 2.09650 2.09331 2.09338 2.09650 1.98042 1.89906 1.90528 1.90529 1.89905 1.87172 2.17505 2.10430 2.00381 2.17506 2.10429 2.00381 2.11158 2.12358 2.04803 2.11158 2.12358 2.04803 2.09096 2.02017 2.17205 2.09096 2.02017 2.17205 2.14749 2.05762 2.07807 2.14749 2.05762 2.07807 2.08832 2.11612 2.07874 2.08832 2.11613 2.07874 2.10667 2.10212 2.07440 2.10667 2.10212 2.07439 1.95281 1.90910 1.95346 1.88226 1.88192 1.88156 1.91126 1.95245 1.95211 1.88204 1.88154 1.88173 1.95284 1.95345 1.90910 1.88192 1.88225 1.88155 1.95245 1.91126 1.95210 1.88205 1.88173 1.88154 -3.13966 0.00489 0.00282 -3.13581 1.05621 3.14076 -1.05833 -2.08627 -0.00172 2.08238 3.13514 -1.06256 1.05050 -0.00556 2.07992 -2.09020 -3.13956 0.00500 0.00270 -3.13592 1.05633 -1.05822 3.14089 -2.08593 2.08271 -0.00137 -1.06250 3.13520 1.05057 2.07976 -0.00573 -2.09036 1.80418 -1.32940 -2.35436 0.79525 -0.31697 2.83264 1.80417 -1.32938 -0.31699 2.83264 -2.35440 0.79524 0.00657 -3.13732 3.14056 -0.00333 3.13663 -0.00479 0.00231 -3.13911 0.00658 -3.13730 3.14055 -0.00334 3.13660 -0.00480 0.00230 -3.13910 -3.13849 0.00034 0.00026 3.13909 3.13754 -0.00064 -0.00119 -3.13938 -3.13848 0.00033 0.00027 3.13908 3.13752 -0.00066 -0.00121 -3.13939 3.14151 0.00263 0.00214 -3.13675 3.14153 0.00265 0.00214 -3.13673 -0.00015 3.13809 3.14127 -0.00368 -0.00013 3.13811 3.14127 -0.00368 0.00004 0.00004 -0.00001 0.00002 0.00003 -0.00001 0.00002 0.00003 -0.00002 -0.00002 0.00001 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 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00005 0.00000 0.00005 -0.00005 0.00000 0.00005 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00004 0.00002 0.00002 -0.00004 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00003 0.00000 0.00002 -0.00003 0.00000 0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 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-0.00001 0.00005 -0.00002 -0.00013 0.00014 -0.00001 -0.00013 0.00014 -0.00016 -0.00005 0.00009 0.00000 -0.00002 0.00016 0.00005 -0.00006 -0.00004 0.00002 0.00001 0.00002 -0.00016 0.00009 -0.00005 -0.00002 0.00000 0.00016 -0.00006 0.00005 -0.00004 0.00002 0.00002 0.00001 -0.00058 -0.00052 0.00054 0.00059 -0.00124 -0.00138 -0.00116 -0.00236 -0.00250 -0.00228 -0.00069 -0.00067 -0.00071 0.00042 0.00045 0.00040 -0.00059 -0.00053 0.00054 0.00059 -0.00125 -0.00117 -0.00139 -0.00237 -0.00229 -0.00251 -0.00068 -0.00071 -0.00073 0.00044 0.00042 0.00040 0.00019 0.00003 0.00028 0.00012 0.00010 -0.00007 0.00020 0.00003 0.00010 -0.00007 0.00029 0.00012 0.00006 -0.00013 0.00021 0.00003 -0.00005 0.00016 -0.00020 0.00001 0.00006 -0.00013 0.00022 0.00003 -0.00005 0.00016 -0.00020 0.00001 -0.00004 0.00037 -0.00010 0.00032 -0.00012 -0.00018 -0.00006 -0.00013 -0.00004 0.00037 -0.00009 0.00032 -0.00012 -0.00018 -0.00006 -0.00013 -0.00006 -0.00047 0.00011 -0.00029 -0.00007 -0.00047 0.00011 -0.00029 0.00022 0.00028 0.00001 0.00007 0.00022 0.00028 0.00001 0.00007 0.00034 0.00034 -0.00001 0.00005 0.00011 -0.00001 0.00005 0.00010 -0.00009 -0.00009 0.00004 0.00004 -0.00007 0.00008 -0.00007 0.00008 0.00002 -0.00002 0.00002 -0.00002 -0.00004 -0.00004 -0.00003 -0.00002 -0.00003 -0.00002 -0.00003 -0.00004 0.00001 0.00001 -0.00008 -0.00003 0.00012 0.00000 -0.00006 0.00002 -0.00008 0.00012 -0.00003 -0.00006 0.00000 0.00002 -0.00019 0.00005 0.00013 -0.00019 0.00005 0.00013 0.00005 0.00006 0.00004 0.00004 0.00005 -0.00026 0.00009 -0.00001 -0.00007 0.00009 -0.00002 -0.00007 0.00011 -0.00016 0.00005 0.00011 -0.00016 0.00005 -0.00009 -0.00011 0.00021 -0.00009 -0.00011 0.00021 -0.00006 0.00004 0.00002 -0.00006 0.00004 0.00002 -0.00018 0.00003 0.00015 -0.00018 0.00003 0.00015 0.00006 -0.00016 0.00010 0.00006 -0.00016 0.00010 -0.00018 -0.00002 0.00012 -0.00008 -0.00003 0.00019 0.00003 0.00000 -0.00004 0.00001 -0.00001 0.00002 -0.00018 0.00012 -0.00002 -0.00003 -0.00008 0.00019 0.00000 0.00003 -0.00004 0.00001 0.00002 -0.00001 -0.00110 -0.00133 0.00247 0.00225 -0.00103 -0.00126 -0.00095 -0.00462 -0.00484 -0.00453 -0.00153 -0.00150 -0.00151 0.00206 0.00208 0.00207 -0.00111 -0.00133 0.00247 0.00225 -0.00104 -0.00095 -0.00126 -0.00462 -0.00454 -0.00484 -0.00151 -0.00154 -0.00152 0.00208 0.00205 0.00207 0.00001 0.00001 0.00014 0.00013 -0.00012 -0.00012 0.00001 0.00001 -0.00012 -0.00013 0.00014 0.00013 0.00008 -0.00008 0.00008 -0.00008 -0.00006 0.00012 -0.00007 0.00011 0.00008 -0.00008 0.00008 -0.00008 -0.00006 0.00012 -0.00007 0.00011 -0.00013 0.00060 0.00009 0.00081 -0.00001 -0.00016 -0.00023 -0.00038 -0.00012 0.00060 0.00009 0.00081 -0.00001 -0.00017 -0.00023 -0.00038 -0.00009 -0.00079 0.00007 -0.00064 -0.00009 -0.00079 0.00006 -0.00064 0.00022 0.00037 0.00004 0.00019 0.00022 0.00037 0.00004 0.00019 3.49081 3.49081 2.64404 2.77278 2.77165 2.64404 2.77277 2.77165 2.88628 2.88628 2.08641 2.08640 2.66776 2.68792 2.66776 2.68792 2.70122 2.70592 2.70122 2.70592 2.65438 2.65438 2.65419 2.07202 2.65419 2.07202 2.06245 2.06245 2.06585 2.06585 2.09660 2.08158 2.09685 2.08141 2.09717 2.09710 2.09660 2.09684 2.08158 2.09717 2.08141 2.09710 2.09312 2.09343 2.09663 2.09312 2.09342 2.09663 1.98047 1.89911 1.90531 1.90533 1.89911 1.87146 2.17514 2.10428 2.00374 2.17515 2.10427 2.00374 2.11169 2.12342 2.04808 2.11169 2.12341 2.04808 2.09086 2.02006 2.17226 2.09086 2.02006 2.17226 2.14743 2.05766 2.07809 2.14743 2.05766 2.07810 2.08814 2.11615 2.07889 2.08814 2.11616 2.07888 2.10672 2.10196 2.07450 2.10672 2.10197 2.07449 1.95263 1.90909 1.95359 1.88218 1.88189 1.88175 1.91129 1.95244 1.95207 1.88205 1.88153 1.88175 1.95266 1.95357 1.90908 1.88189 1.88218 1.88174 1.95245 1.91129 1.95206 1.88205 1.88175 1.88153 -3.14076 0.00356 0.00529 -3.13357 1.05518 3.13951 -1.05928 -2.09089 -0.00655 2.07784 3.13362 -1.06406 1.04900 -0.00350 2.08200 -2.08812 -3.14067 0.00367 0.00517 -3.13368 1.05530 -1.05917 3.13964 -2.09055 2.07817 -0.00621 -1.06401 3.13366 1.04905 2.08184 -0.00368 -2.08829 1.80419 -1.32939 -2.35423 0.79538 -0.31709 2.83252 1.80418 -1.32937 -0.31712 2.83251 -2.35426 0.79537 0.00665 -3.13740 3.14064 -0.00341 3.13657 -0.00468 0.00224 -3.13900 0.00666 -3.13738 3.14063 -0.00341 3.13654 -0.00468 0.00223 -3.13899 -3.13862 0.00093 0.00035 3.13990 3.13753 -0.00080 -0.00142 -3.13976 -3.13860 0.00093 0.00036 3.13989 3.13751 -0.00083 -0.00144 -3.13977 3.14143 0.00183 0.00220 -3.13739 3.14144 0.00186 0.00221 -3.13737 0.00008 3.13846 3.14131 -0.00349 0.00009 3.13848 3.14131 -0.00349 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000054 0.000014 0.006447 0.001573 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.497693e-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 R41 R42 1 2 3 3 3 4 4 4 5 5 5 5 6 6 7 7 8 8 9 9 10 11 12 12 13 13 14 15 16 17 18 18 18 19 19 19 20 20 20 21 21 21 10 11 8 18 19 9 20 21 6 7 22 23 10 12 11 13 14 16 15 17 14 15 16 24 17 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 1.8471 1.8471 1.3992 1.4673 1.4666 1.3992 1.4673 1.4666 1.5274 1.5274 1.1041 1.1041 1.4118 1.4223 1.4118 1.4223 1.4294 1.4319 1.4294 1.4319 1.4047 1.4047 1.4046 1.0965 1.4046 1.0965 1.0914 1.0914 1.0932 1.0932 1.1095 1.1015 1.1095 1.1014 1.1098 1.1097 1.1095 1.1095 1.1015 1.1098 1.1014 1.1097 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 8 8 18 9 9 20 6 6 6 7 7 22 5 5 10 5 5 11 3 3 14 4 4 15 1 1 6 2 2 7 6 6 16 7 7 17 8 8 10 9 9 11 8 8 12 9 9 13 3 3 3 30 30 31 3 3 3 33 33 34 4 4 4 36 36 37 4 4 4 39 39 40 3 3 3 4 4 4 5 5 5 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 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 18 19 19 20 21 21 7 22 23 22 23 23 10 12 12 11 13 13 14 16 16 15 17 17 6 14 14 7 15 15 16 24 24 17 25 25 10 26 26 11 27 27 12 28 28 13 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 119.938 119.9417 120.1203 119.938 119.9416 120.1204 113.4697 108.8079 109.1643 109.1651 108.8076 107.2415 124.6212 120.5675 114.8099 124.6218 120.5669 114.8099 120.9844 121.6719 117.3435 120.9845 121.6719 117.3433 119.803 115.7474 124.4495 119.8029 115.7474 124.4495 123.0422 117.8931 119.0647 123.0422 117.8931 119.0647 119.6517 121.245 119.1031 119.6517 121.2453 119.1028 120.703 120.4425 118.8542 120.7031 120.4428 118.8538 111.888 109.3837 111.9252 107.8455 107.826 107.8056 109.507 111.8669 111.8478 107.8332 107.8046 107.8151 111.8894 111.9245 109.3834 107.8262 107.8452 107.8051 111.8671 109.5074 111.8471 107.8335 107.8152 107.8044 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 18 19 19 8 8 8 19 19 19 8 8 8 18 18 18 20 20 21 21 9 9 9 21 21 21 9 9 9 20 20 20 7 7 22 22 23 23 6 6 22 22 23 23 5 5 12 12 5 5 10 10 5 5 13 13 5 5 11 11 3 3 16 16 3 3 14 14 4 4 17 17 4 4 15 15 1 1 6 6 2 2 7 7 6 6 24 24 7 7 25 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 8 8 8 8 18 18 18 18 18 18 19 19 19 19 19 19 9 9 9 9 20 20 20 20 20 20 21 21 21 21 21 21 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 14 16 14 16 30 31 32 30 31 32 33 34 35 33 34 35 15 17 15 17 36 37 38 36 37 38 39 40 41 39 40 41 10 12 10 12 10 12 11 13 11 13 11 13 1 14 1 14 16 24 16 24 2 15 2 15 17 25 17 25 10 26 10 26 12 28 12 28 11 27 11 27 13 29 13 29 8 26 8 26 9 27 9 27 8 28 8 28 9 29 9 -179.8894 0.2803 0.1615 -179.6689 60.5164 179.9526 -60.6376 -119.5346 -0.0984 119.3114 179.6306 -60.8804 60.1895 -0.3185 119.1705 -119.7596 -179.8834 0.2867 0.1548 -179.6752 60.5234 -60.6313 179.96 -119.5148 119.3304 -0.0782 -60.8766 179.6337 60.193 119.1616 -0.3281 -119.7688 103.3718 -76.1688 -134.8952 45.5642 -18.1609 162.2985 103.3711 -76.1681 -18.1624 162.2984 -134.897 45.5638 0.3765 -179.7552 179.9407 -0.191 179.7156 -0.2745 0.1321 -179.858 0.3772 -179.754 179.9401 -0.1911 179.7139 -0.275 0.1316 -179.8572 -179.8223 0.0193 0.0151 179.8567 179.7678 -0.0367 -0.0685 -179.873 -179.8217 0.019 0.0153 179.8561 179.7666 -0.038 -0.0692 -179.8739 179.9955 0.1505 0.1223 -179.7227 179.9962 0.152 0.1226 -179.7216 -0.0084 179.7992 179.9816 -0.2108 -0.0075 179.8002 179.9812 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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2.484836 6.711577 1.431920 5.125618 2.782518 5.268494 1.404551 6.166699 2.444156 6.283023 0.000000 6.558933 7.915470 1.467265 10.256279 6.686074 5.203253 7.348588 2.481868 9.190153 4.931427 7.893222 4.288309 7.822920 3.802113 8.783657 2.883758 8.714613 0.000000 5.346816 8.827104 1.466639 10.564216 6.697035 5.197808 7.478960 2.481367 9.455466 4.272058 8.405635 4.945881 7.629851 2.867432 9.334599 3.809162 8.621238 2.542374 0.000000 7.915431 6.558933 10.256197 1.467265 6.686069 7.348540 5.203252 9.190085 2.481868 7.893164 4.931427 7.822871 4.288308 8.783588 3.802113 8.714563 2.883758 10.892293 10.945334 0.000000 8.827077 5.346818 10.564157 1.466640 6.697038 7.478923 5.197808 9.455417 2.481367 8.405593 4.272059 7.629814 4.945882 9.334550 2.867433 8.621202 3.809164 10.945346 11.532287 2.542377 0.000000 4.100025 2.657589 6.268187 6.307237 1.104058 2.153891 2.158501 4.895815 4.931118 3.371570 2.716888 2.755854 3.442323 4.569033 4.113249 4.117231 4.629147 6.966091 7.241413 7.312872 6.972989 0.000000 2.657553 4.100046 6.307214 6.268183 1.104058 2.158491 2.153887 4.931096 4.895814 2.716860 3.371578 3.442321 2.755835 4.113220 4.569040 4.629138 4.117218 7.312850 6.972954 6.966095 7.241431 1.777773 0.000000 4.989159 3.034880 4.630500 6.649230 2.734062 2.164378 3.227200 3.451720 5.400418 3.384401 3.372095 1.096476 4.347834 3.902775 4.519808 2.161329 5.298099 4.914525 5.920397 7.700293 7.157948 2.592563 3.767909 0.000000 3.034851 4.989156 6.649213 4.630500 2.734048 3.227176 2.164377 5.400403 3.451721 3.372065 3.384399 4.347823 1.096476 4.519784 3.902775 5.298094 2.161327 7.700321 7.157967 4.914524 5.920398 3.767900 2.592534 4.757518 0.000000 2.828468 7.470911 2.728868 9.000532 4.760764 3.458376 5.617609 2.202918 7.800237 2.157679 6.788530 3.896901 5.642411 1.091419 7.782593 3.449916 6.776039 4.189709 2.531725 9.337765 10.113555 5.480342 4.774577 4.993359 4.992497 0.000000 7.470898 2.828463 9.000556 2.728875 4.760767 5.617605 3.458373 7.800257 2.202921 6.788526 2.157676 5.642427 3.896900 7.782600 1.091418 6.776072 3.449917 9.337847 10.113613 4.189715 2.531732 4.774604 5.480348 4.992526 4.993358 8.701372 0.000000 5.721311 5.420382 2.731764 8.363027 4.718687 3.457305 5.302138 2.198120 7.229664 3.875217 5.620319 2.156343 6.073536 3.446147 6.579751 1.093197 6.974554 2.541786 4.191384 9.230403 8.918301 4.808429 5.566594 2.464778 6.222168 4.376091 7.045676 0.000000 5.420340 5.721308 8.362987 2.731770 4.718673 5.302100 3.457300 7.229629 2.198125 5.620273 3.875214 6.073509 2.156338 6.579705 3.446148 6.974535 1.093197 9.230437 8.918320 2.541792 4.191392 5.566597 4.808409 6.222160 2.464771 7.045620 4.376097 7.704480 0.000000 6.847743 7.575462 2.144216 9.640991 6.664211 5.248204 7.110792 2.820170 8.664566 5.155358 7.514169 4.211683 7.553449 4.171489 8.271574 2.877608 8.303380 1.109511 3.287087 10.285284 10.255729 6.964842 7.401048 4.700302 7.545488 4.681063 8.760746 2.342907 8.822226 0.000000 7.324443 9.014807 2.106917 11.202323 7.722999 6.220278 8.389148 3.387660 10.172362 5.812861 8.963336 5.371985 8.790767 4.568575 9.823353 3.968971 9.658321 1.101540 2.579075 11.771556 11.908744 8.031065 8.298450 6.016048 8.608095 4.741140 10.382509 3.630414 10.110501 1.787030 0.000000 6.849564 7.681702 2.144694 10.571768 6.663765 5.246630 7.445874 2.821568 9.453689 5.156377 7.909851 4.209233 8.103580 4.173696 8.889524 2.875985 9.062191 1.109540 3.286158 11.328471 11.179705 6.769759 7.323529 4.696828 8.049503 4.683551 9.378625 2.337470 9.679648 1.793268 1.786600 0.000000 6.442182 9.702412 2.107850 11.444668 7.731537 6.217054 8.487350 3.388270 10.378472 5.355926 9.349320 5.829171 8.649281 3.953287 10.244947 4.579892 9.590854 2.581091 1.101437 11.817344 12.370221 8.233446 8.048526 6.736375 8.206971 3.619334 10.980048 4.747649 9.875606 3.357852 2.141143 3.352810 0.000000 5.057165 8.946588 2.143634 10.123139 6.684677 5.244170 7.312762 2.821928 9.079664 4.198827 8.299303 5.172968 7.258375 2.862778 9.123808 4.179515 8.160353 3.284929 1.109807 10.369871 11.169136 7.373132 6.902966 6.185688 6.711947 2.331187 9.956793 4.684450 8.335683 3.762829 3.350400 4.168735 1.787047 0.000000 5.047458 9.028557 2.143336 11.004985 6.673797 5.232666 7.629129 2.816946 9.826812 4.188958 8.650225 5.163333 7.819230 2.855383 9.679017 4.172886 8.921957 3.288223 1.109725 11.397070 12.015374 7.179181 6.808438 6.176096 7.263365 2.324425 10.496551 4.678726 9.229069 4.170736 3.356973 3.765911 1.786656 1.793532 0.000000 7.575579 6.847766 9.640950 2.144234 6.664312 7.110832 5.248307 8.664553 2.820239 7.514219 5.155414 7.553448 4.211830 8.271596 4.171518 8.303364 2.877763 10.285303 10.255784 1.109514 3.286987 7.401157 6.964977 7.545487 4.700472 8.760766 4.681056 8.822201 2.343126 9.662734 11.106846 10.809228 11.088703 9.617288 10.760894 0.000000 7.681506 6.849557 10.571531 2.144684 6.663670 7.445709 5.246543 9.453474 2.821513 7.909647 5.156335 8.103426 4.209103 8.889297 4.173681 9.062018 2.875850 11.328321 11.179514 1.109537 3.286265 7.323485 6.769669 8.049395 4.696674 9.378372 4.683580 9.679500 2.337281 10.809065 12.214082 11.759265 12.102204 10.579199 11.539335 1.793270 0.000000 9.014775 7.324441 11.202323 2.106913 7.722992 8.389128 6.220275 10.172363 3.387657 8.963311 5.812858 8.790766 5.371982 9.823337 4.568572 9.658338 3.968970 11.771653 11.908816 1.101538 2.579073 8.298465 8.031052 8.608111 6.016045 10.382479 4.741143 10.110545 3.630419 11.106936 12.635527 12.214329 12.747966 11.322633 12.402898 1.787027 1.786591 0.000000 8.946506 5.057164 10.123020 2.143639 6.684641 7.312676 5.244136 9.079557 2.821905 8.299205 4.198810 7.258289 5.172925 9.123699 2.862774 8.160265 4.179473 10.369829 11.169073 3.284880 1.109808 6.902972 7.373108 6.711887 6.185636 9.956672 2.331229 8.335616 4.684406 9.617172 11.322502 10.579352 11.949407 10.863030 11.716430 3.762630 4.168764 3.350411 0.000000 9.702387 6.442183 11.444601 2.107857 7.731542 8.487313 6.217058 10.378417 3.388273 9.349276 5.355928 8.649240 5.829176 10.244894 3.953289 9.590813 4.579900 11.817353 12.370219 2.581103 1.101437 8.048562 8.233466 8.206948 6.736381 10.979984 3.619339 9.875581 4.747664 11.088656 12.747881 12.102392 13.186341 11.949468 12.888171 3.357725 3.352956 2.141151 1.787051 0.000000 9.028575 5.047454 11.004947 2.143328 6.673830 7.629121 5.232689 9.826785 2.816957 8.650217 4.188965 7.819211 5.163366 9.678999 2.855376 8.921936 4.172921 11.397085 12.015391 3.288272 1.109724 6.808498 7.179241 7.263353 6.176138 10.496529 2.324384 9.229055 4.678774 10.760818 12.402841 11.539523 12.888186 11.716511 12.427288 4.170711 3.766112 3.356959 1.793533 1.786653 0.000000 0.3842533 0.1176494 0.1117431 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= 249 249 250 250 250 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 15225 NPrTT= 75190 LenC2= 12515 LenP2D= 38214. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 3.98D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 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= 248 248 248 248 248 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1687.77705309715 -1687.88218029614 -0.105127198995 -1688.13705116824 -0.254870872098 -1688.12567865661 0.011372511624 -1688.17308648347 -0.047407826852 -1688.17761920447 -0.004532721005 -1688.17782221117 -0.000203006696 -1688.17785492907 -0.000032717900 -1688.17795025065 -0.000095321584 -1688.17794999583 0.000000254826 -1688.17795100180 -0.000001005978 -1688.17795127319 -0.000000271390 -1688.17795130723 -0.000000034035 -1688.17795131015 -0.000000002917 -1688.17795131051 -0.000000000367 -1688.17795131053 -0.000000000021 -1688.17795131061 -0.000000000081 -1688.17795131 17 1.682402958733e+03 -7.720994231124e+03 2.475661525001e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=640284356. IVT= 234092 IEndB= 234092 NGot= 939524096 MDV= 308756689 LenX= 308756689 LenY= 308685492 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= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.48231303e-04 -1.81800551e+00 6.29414311e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 17 17 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.007602543 0.016880430 0.041185585 -0.007589637 0.016856744 -0.041197747 0.004125801 -0.021135134 0.005489439 -0.004144559 -0.021132787 -0.005473677 0.000007069 0.022570951 -0.000009797 0.001283599 0.006563830 -0.003870341 -0.001276077 0.006567952 0.003867097 -0.016120820 -0.000234697 -0.005532412 0.016118758 -0.000246612 0.005542219 -0.006774691 -0.011180390 -0.022585031 0.006773360 -0.011171991 0.022588744 0.003902300 0.000683036 -0.003919658 -0.003904301 0.000693271 0.003917579 -0.004971060 -0.004666418 0.000867150 0.004959005 -0.004665601 -0.000869372 -0.003568930 -0.005447203 -0.005318493 0.003569700 -0.005449895 0.005321791 -0.006788207 0.012674169 -0.004642017 -0.006280025 0.013437683 -0.004439219 0.006797934 0.012670738 0.004634822 0.006292975 0.013432130 0.004431029 0.000840513 -0.006601146 0.000866235 -0.000846232 -0.006600066 -0.000858394 0.000843076 0.000912180 -0.000779763 -0.000842897 0.000912168 0.000779943 0.000290108 0.000282919 0.002108230 -0.000290547 0.000281313 -0.002108784 0.000862010 -0.000091315 -0.002381885 -0.000862821 -0.000087867 0.002381945 0.005065910 -0.004319520 0.002249024 -0.000833016 0.000244517 0.001379643 -0.001874686 -0.002679624 0.001058546 0.000098283 -0.000286165 -0.001766263 0.005313033 -0.004328393 0.002195504 -0.000985300 -0.001986502 -0.000147600 -0.005069525 -0.004316200 -0.002246885 0.001872879 -0.002681556 -0.001058682 0.000833326 0.000242364 -0.001379553 -0.005316608 -0.004324932 -0.002192551 -0.000098276 -0.000284871 0.001766377 0.000986033 -0.001987512 0.000147222 0.041197747 0.008665108 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1688.20039757778 -1688.20044283905 -0.000045261277 -1688.20044306794 -0.000000228881 -1688.20044320071 -0.000000132779 -1688.20044329793 -0.000000097218 -1688.20044330143 -0.000000003500 -1688.20044330163 -0.000000000195 -1688.20044330174 -0.000000000110 -1688.20044330170 0.000000000040 -1688.20044330 9 1.681586262384e+03 -7.644837479366e+03 2.438250395035e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=640284356. IVT= 234092 IEndB= 234092 NGot= 939524096 MDV= 308756689 LenX= 308756689 LenY= 308685492 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= 35511 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 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 -100.688987 -100.688986 -14.021209 -14.021209 -9.951323 -9.951314 -9.944299 -9.944293 -9.930596 -9.930596 -9.930368 -9.930368 -9.904538 -9.904526 -9.898383 -9.898378 -9.896562 -9.896556 -9.893439 -9.893434 -9.893121 -9.168027 -9.168027 -6.993370 -6.993369 -6.980278 -6.980278 -6.980003 -6.980002 -0.866784 -0.866768 -0.794264 -0.787000 -0.741193 -0.740247 -0.707499 -0.677175 -0.671969 -0.668879 -0.647317 -0.646573 -0.633699 -0.599422 -0.569007 -0.541454 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-0.44091 0.69189 -0.78202 -0.25082 0.26996 -0.25554 -0.13007 1.04569 1.18283 0.11508 0.63170 -0.06872 -0.14605 -0.02873 -0.45719 0.28414 -0.12192 0.07094 -0.18177 -0.23061 -0.19846 0.17577 0.27009 0.22398 0.18120 0.12637 0.02448 0.10202 0.21485 0.19737 -0.01118 0.00838 -0.00732 -0.00312 -0.00155 -0.01060 -0.02103 -0.02734 -0.01480 -0.01386 0.08540 -0.08589 0.00570 -0.10039 0.09914 0.02169 -0.01175 0.01660 -0.00030 0.00619 0.00431 -0.01952 -0.01989 -0.01114 0.01026 0.03041 0.03005 -0.00548 -0.00412 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 0.74382 1.22403 0.97464 1.01008 1.08422 0.93447 1.80222 1.79914 1.78629 0.22757 0.22808 0.22881 0.91368 0.87180 0.71116 0.96673 0.92132 0.67290 0.74382 1.22403 0.97464 1.01008 1.08422 0.93447 1.80222 1.79914 1.78628 0.22757 0.22808 0.22881 0.91370 0.87191 0.71103 0.96679 0.92146 0.67270 1.15905 0.83125 0.80554 0.69872 1.01582 1.13392 0.95169 0.17353 0.31726 0.06942 1.15905 0.83125 0.80554 0.69873 1.01605 1.13379 0.95159 0.17379 0.31712 0.06929 1.17419 0.81414 0.71508 0.74927 0.84616 0.89127 0.96367 0.06599 0.16802 0.36311 1.17435 0.81398 0.75108 0.35757 0.86863 0.84174 0.88539 -0.07773 0.07767 -0.33718 1.17435 0.81398 0.75108 0.35757 0.86857 0.84177 0.88543 -0.07749 0.07756 -0.33730 1.17441 0.81409 0.76515 0.33052 0.82901 0.81018 0.92886 -0.01918 0.09654 -0.14687 1.17441 0.81409 0.76515 0.33052 0.82899 0.81016 0.92889 -0.01900 0.09647 -0.14698 1.17452 0.81374 0.73915 0.78683 0.92155 0.83736 0.76029 0.14920 0.19999 -0.00407 1.17452 0.81374 0.73915 0.78683 0.92150 0.83751 0.76021 0.14931 0.19999 -0.00418 1.17439 0.81397 0.75106 0.57472 0.88620 0.80933 0.91455 0.15591 0.17091 0.14490 1.17439 0.81397 0.75106 0.57471 0.88608 0.80941 0.91459 0.15602 0.17089 0.14479 1.17427 0.81404 0.74250 0.52583 0.88964 0.84783 0.91287 0.10933 0.17832 0.14766 1.17427 0.81404 0.74250 0.52583 0.88959 0.84786 0.91288 0.10954 0.17821 0.14756 1.17430 0.81410 0.74483 0.53383 0.88161 0.84931 0.90715 0.10432 0.22627 0.14236 1.17430 0.81410 0.74483 0.53383 0.88153 0.84935 0.90720 0.10450 0.22611 0.14235 1.17426 0.81439 0.73340 0.70366 0.94372 0.91475 0.82647 0.22004 0.19513 0.11776 1.17426 0.81439 0.73323 0.70514 0.88110 0.95004 0.85465 0.17765 0.22081 0.13761 1.17426 0.81439 0.73340 0.70366 0.94375 0.91481 0.82638 0.22005 0.19518 0.11769 1.17426 0.81439 0.73323 0.70514 0.88114 0.94998 0.85467 0.17766 0.22078 0.13763 0.50934 0.24791 0.50934 0.24791 0.51376 0.24082 0.51376 0.24082 0.51410 0.22217 0.51410 0.22217 0.51765 0.24483 0.51765 0.24483 0.51098 0.25540 0.51336 0.27066 0.51098 0.25575 0.51341 0.26930 0.51088 0.25512 0.51085 0.25456 0.51098 0.25540 0.51098 0.25575 0.51336 0.27066 0.51088 0.25512 0.51341 0.26930 0.51085 0.25456 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 Cl Cl N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.100941 -0.100942 -0.156202 -0.156198 -0.750903 0.644494 0.644491 0.417288 0.417282 -0.378570 -0.378567 -0.395921 -0.395917 -0.342288 -0.342289 -0.378094 -0.378092 -0.643583 -0.648884 -0.643583 -0.648886 0.242744 0.242743 0.245416 0.245416 0.263734 0.263733 0.237519 0.237518 0.233622 0.215977 0.233263 0.217288 0.233999 0.234591 0.233619 0.233265 0.215977 0.233998 0.217289 0.234592 0.00000 -8.40325835e-04 -1.84076963e+00 6.20401735e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0021 -4.6788 0.0016 4.6788 -93.6262 -138.3925 -137.2686 -0.0171 7.8737 -0.0021 29.4696 -15.2967 -14.1728 -0.0171 7.8737 -0.0021 -0.1908 -38.3325 0.1107 0.1071 -147.2285 0.0572 -0.0065 -31.4250 0.0262 -10.2523 -8316.7738 -1560.5932 -2015.7759 1.2725 22.5003 1.6567 -0.1358 70.6585 -0.0865 -1780.5540 -1909.6509 -598.4712 0.0151 50.1326 0.5533 0 -1688.2004433 4.477E-9 2.168E-5 21.9099062,-11.3727525,-10.5371537,-0.0126956,5.8539282,-0.0015493 C01 [X(C17H20Cl2N2)] -0.0008403 -1.8407696 0.0006204 @ 0.000007088 0.000021556 0.000036299 -0.000007065 0.000021392 -0.000036423 -0.000014175 -0.000008866 -0.000002769 0.000014181 -0.000009145 0.000002826 0.000000033 -0.000079993 -0.000000027 0.000013965 0.000024730 0.000057733 -0.000013974 0.000024705 -0.000057980 0.000005843 0.000030643 0.000006170 -0.000005915 0.000030378 -0.000006253 -0.000001831 -0.000039630 -0.000080043 0.000001867 -0.000039590 0.000080054 -0.000014264 0.000000078 -0.000035837 0.000014291 0.000000092 0.000035791 -0.000024174 0.000023358 0.000028770 0.000024128 0.000023409 -0.000028874 0.000015721 0.000005571 -0.000004575 -0.000015673 0.000005733 0.000004633 0.000004365 -0.000012962 -0.000017842 -0.000003222 -0.000007184 0.000050547 -0.000004293 -0.000012793 0.000017845 0.000003141 -0.000007253 -0.000050270 -0.000000729 0.000021882 0.000003134 0.000000755 0.000021905 -0.000003315 -0.000003300 -0.000000310 0.000006566 0.000003310 -0.000000187 -0.000006617 0.000014690 -0.000029497 0.000005011 -0.000014755 -0.000029601 -0.000004961 -0.000012481 -0.000022231 0.000012800 0.000012449 -0.000022153 -0.000012792 0.000000300 0.000004920 0.000000935 0.000014478 -0.000003830 0.000014539 0.000004089 0.000015881 -0.000006854 -0.000007548 0.000014134 0.000003637 -0.000001387 0.000004168 0.000004674 0.000004393 -0.000002258 -0.000004862 -0.000000400 0.000005031 -0.000000807 -0.000004044 0.000015950 0.000006905 -0.000014471 -0.000003770 -0.000014432 0.000001464 0.000003963 -0.000004536 0.000007542 0.000014038 -0.000003560 -0.000004389 -0.000002264 0.000004761 303.1012999999998 AuxInfo=1/0/N:18,19,20,21,12,13,16,17,5,14,15,6,7,8,9,10,11,1,2,3,4/E:(1,2,3,4)(5,6)(7,8)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:41ClClNNCC3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s3;s4;s1s6;s2s7;s6;s7;s8s10;s9s11;s8s12;s9s13;s3;s3;s4;s4;s5;s5;s12;s13;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000224428 EM64L-G09RevD.01 2-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C17H20Cl2N2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 303.1012999999998 0 1 AuxInfo=1/0/N:18,19,20,21,12,13,16,17,5,14,15,6,7,8,9,10,11,1,2,3,4/E:(1,2,3,4)(5,6)(7,8)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:41ClClNNCC3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s3;s4;s1s6;s2s7;s6;s7;s8s10;s9s11;s8s12;s9s13;s3;s3;s4;s4;s5;s5;s12;s13;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24185.inp" -scrdir="/scratch/" chk=000224428-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 000224428 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 35 35 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000082 0.000022 0.020017 0.007980 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.798931e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1836.8003810847 266 608 266 85 85 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 41 41 41 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 303.1012999999998 AuxInfo=1/0/N:18,19,20,21,12,13,16,17,5,14,15,6,7,8,9,10,11,1,2,3,4/E:(1,2,3,4)(5,6)(7,8)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:41ClClNNCC3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s3;s4;s1s6;s2s7;s6;s7;s8s10;s9s11;s8s12;s9s13;s3;s3;s4;s4;s5;s5;s12;s13;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.407195 0.000000 5.218867 7.610285 0.000000 7.610260 5.218870 9.715861 0.000000 3.216246 3.216255 5.837575 5.837574 0.000000 2.827869 4.050003 4.310640 6.587189 1.527404 0.000000 4.049996 2.827866 6.587206 4.310641 1.527403 2.554249 0.000000 4.115459 6.351744 1.399176 8.586322 4.438425 2.911476 5.228715 0.000000 6.351723 4.115460 8.586320 1.399175 4.438424 5.228699 2.911477 7.386618 0.000000 1.847078 5.443234 3.734905 7.356761 2.603121 1.411757 3.563169 2.450092 6.048110 0.000000 5.443227 1.847078 7.356781 3.734905 2.603127 3.563169 1.411756 6.048129 2.450092 4.761180 0.000000 4.115761 3.897939 3.750786 6.932746 2.562359 1.422345 3.288853 2.465148 5.646911 2.387735 3.840685 0.000000 3.897917 4.115758 6.932745 3.750786 2.562350 3.288837 1.422345 5.646911 2.465149 3.840666 2.387734 4.184318 0.000000 2.763857 6.444591 2.461733 8.305885 3.909443 2.491916 4.785016 1.429413 7.065448 1.404659 5.868972 2.806315 5.000369 0.000000 6.444578 2.763857 8.305898 2.461735 3.909447 4.785008 2.491917 7.065461 1.429413 5.868964 1.404659 5.000380 2.806316 6.911035 0.000000 4.628226 5.166446 2.472242 7.919026 3.873453 2.484838 4.572217 1.431918 6.711591 2.782521 5.125648 1.404553 5.268505 2.444156 6.166724 0.000000 5.166416 4.628224 7.919010 2.472243 3.873445 4.572192 2.484836 6.711577 1.431920 5.125618 2.782518 5.268494 1.404552 6.166699 2.444156 6.283023 0.000000 6.558933 7.915470 1.467266 10.256280 6.686074 5.203253 7.348589 2.481869 9.190153 4.931428 7.893222 4.288309 7.822920 3.802113 8.783657 2.883758 8.714613 0.000000 5.346815 8.827104 1.466638 10.564216 6.697035 5.197807 7.478960 2.481367 9.455465 4.272058 8.405635 4.945880 7.629850 2.867432 9.334599 3.809161 8.621237 2.542374 0.000000 7.915431 6.558934 10.256198 1.467265 6.686069 7.348541 5.203253 9.190085 2.481869 7.893164 4.931427 7.822872 4.288309 8.783588 3.802114 8.714564 2.883759 10.892294 10.945334 0.000000 8.827077 5.346818 10.564157 1.466640 6.697038 7.478923 5.197808 9.455417 2.481368 8.405594 4.272059 7.629814 4.945882 9.334549 2.867433 8.621203 3.809165 10.945346 11.532287 2.542377 0.000000 4.100025 2.657589 6.268187 6.307237 1.104059 2.153891 2.158501 4.895814 4.931117 3.371570 2.716888 2.755854 3.442323 4.569033 4.113249 4.117231 4.629147 6.966092 7.241413 7.312873 6.972989 0.000000 2.657553 4.100046 6.307214 6.268183 1.104058 2.158492 2.153887 4.931095 4.895813 2.716860 3.371578 3.442321 2.755834 4.113220 4.569040 4.629138 4.117217 7.312851 6.972954 6.966095 7.241431 1.777774 0.000000 4.989159 3.034880 4.630500 6.649230 2.734062 2.164378 3.227200 3.451720 5.400418 3.384401 3.372095 1.096476 4.347834 3.902775 4.519808 2.161329 5.298099 4.914525 5.920397 7.700293 7.157948 2.592564 3.767909 0.000000 3.034851 4.989156 6.649213 4.630500 2.734048 3.227177 2.164378 5.400403 3.451721 3.372065 3.384399 4.347823 1.096476 4.519784 3.902775 5.298095 2.161327 7.700321 7.157967 4.914524 5.920399 3.767900 2.592534 4.757519 0.000000 2.828467 7.470911 2.728868 9.000532 4.760764 3.458376 5.617610 2.202918 7.800236 2.157679 6.788530 3.896901 5.642411 1.091419 7.782593 3.449915 6.776039 4.189710 2.531725 9.337766 10.113555 5.480343 4.774577 4.993359 4.992497 0.000000 7.470898 2.828463 9.000556 2.728875 4.760766 5.617605 3.458372 7.800257 2.202920 6.788526 2.157676 5.642427 3.896900 7.782599 1.091418 6.776072 3.449917 9.337848 10.113613 4.189716 2.531732 4.774604 5.480348 4.992526 4.993358 8.701372 0.000000 5.721311 5.420382 2.731765 8.363028 4.718687 3.457304 5.302139 2.198120 7.229664 3.875217 5.620320 2.156343 6.073536 3.446147 6.579751 1.093198 6.974554 2.541786 4.191384 9.230404 8.918302 4.808429 5.566595 2.464778 6.222168 4.376092 7.045677 0.000000 5.420340 5.721308 8.362987 2.731770 4.718673 5.302101 3.457301 7.229629 2.198124 5.620273 3.875214 6.073509 2.156338 6.579705 3.446148 6.974535 1.093197 9.230437 8.918320 2.541792 4.191392 5.566597 4.808409 6.222160 2.464771 7.045620 4.376096 7.704481 0.000000 6.847743 7.575462 2.144217 9.640991 6.664212 5.248204 7.110792 2.820171 8.664566 5.155359 7.514169 4.211683 7.553449 4.171489 8.271574 2.877608 8.303380 1.109512 3.287088 10.285284 10.255728 6.964843 7.401048 4.700302 7.545488 4.681063 8.760746 2.342907 8.822226 0.000000 7.324443 9.014807 2.106917 11.202324 7.722999 6.220278 8.389149 3.387661 10.172362 5.812862 8.963336 5.371985 8.790767 4.568575 9.823353 3.968971 9.658321 1.101539 2.579075 11.771556 11.908744 8.031065 8.298450 6.016048 8.608096 4.741140 10.382509 3.630414 10.110501 1.787030 0.000000 6.849564 7.681702 2.144694 10.571769 6.663765 5.246629 7.445874 2.821568 9.453689 5.156377 7.909851 4.209233 8.103580 4.173695 8.889524 2.875985 9.062191 1.109539 3.286157 11.328471 11.179705 6.769759 7.323529 4.696828 8.049504 4.683551 9.378626 2.337470 9.679648 1.793268 1.786599 0.000000 6.442181 9.702412 2.107850 11.444668 7.731537 6.217053 8.487350 3.388269 10.378472 5.355926 9.349319 5.829170 8.649280 3.953287 10.244946 4.579891 9.590853 2.581091 1.101437 11.817344 12.370221 8.233445 8.048525 6.736374 8.206971 3.619334 10.980048 4.747648 9.875606 3.357852 2.141143 3.352809 0.000000 5.057165 8.946588 2.143634 10.123140 6.684678 5.244170 7.312763 2.821928 9.079664 4.198827 8.299303 5.172968 7.258374 2.862778 9.123808 4.179515 8.160353 3.284929 1.109806 10.369872 11.169136 7.373132 6.902966 6.185687 6.711947 2.331187 9.956794 4.684450 8.335684 3.762829 3.350400 4.168734 1.787047 0.000000 5.047458 9.028557 2.143336 11.004985 6.673797 5.232665 7.629129 2.816945 9.826811 4.188958 8.650225 5.163333 7.819230 2.855383 9.679016 4.172886 8.921957 3.288223 1.109726 11.397071 12.015374 7.179180 6.808438 6.176096 7.263365 2.324425 10.496551 4.678726 9.229068 4.170736 3.356973 3.765911 1.786656 1.793532 0.000000 7.575578 6.847766 9.640950 2.144235 6.664312 7.110832 5.248307 8.664553 2.820239 7.514219 5.155414 7.553448 4.211830 8.271595 4.171518 8.303364 2.877763 10.285303 10.255784 1.109514 3.286987 7.401157 6.964976 7.545487 4.700472 8.760765 4.681056 8.822201 2.343125 9.662734 11.106845 10.809228 11.088703 9.617289 10.760894 0.000000 7.681506 6.849557 10.571531 2.144684 6.663669 7.445710 5.246543 9.453474 2.821514 7.909647 5.156335 8.103426 4.209104 8.889296 4.173681 9.062018 2.875850 11.328321 11.179514 1.109538 3.286266 7.323485 6.769669 8.049395 4.696674 9.378371 4.683579 9.679501 2.337280 10.809065 12.214082 11.759264 12.102204 10.579200 11.539334 1.793270 0.000000 9.014775 7.324441 11.202322 2.106913 7.722992 8.389128 6.220275 10.172362 3.387657 8.963311 5.812858 8.790765 5.371982 9.823336 4.568572 9.658338 3.968970 11.771653 11.908815 1.101538 2.579073 8.298465 8.031051 8.608111 6.016045 10.382478 4.741143 10.110545 3.630418 11.106935 12.635527 12.214329 12.747966 11.322633 12.402897 1.787027 1.786591 0.000000 8.946506 5.057164 10.123021 2.143638 6.684641 7.312676 5.244136 9.079557 2.821905 8.299206 4.198810 7.258290 5.172925 9.123699 2.862774 8.160265 4.179473 10.369829 11.169073 3.284879 1.109807 6.902973 7.373108 6.711887 6.185636 9.956672 2.331230 8.335617 4.684405 9.617172 11.322502 10.579352 11.949406 10.863030 11.716430 3.762630 4.168763 3.350410 0.000000 9.702387 6.442183 11.444601 2.107856 7.731542 8.487313 6.217058 10.378418 3.388274 9.349277 5.355928 8.649241 5.829177 10.244893 3.953289 9.590813 4.579900 11.817353 12.370219 2.581102 1.101437 8.048562 8.233465 8.206948 6.736381 10.979984 3.619339 9.875582 4.747664 11.088656 12.747881 12.102392 13.186341 11.949468 12.888171 3.357725 3.352956 2.141151 1.787051 0.000000 9.028576 5.047454 11.004948 2.143328 6.673830 7.629122 5.232689 9.826786 2.816958 8.650218 4.188965 7.819212 5.163367 9.678999 2.855376 8.921937 4.172921 11.397085 12.015391 3.288273 1.109725 6.808498 7.179241 7.263353 6.176138 10.496530 2.324384 9.229056 4.678775 10.760818 12.402842 11.539523 12.888186 11.716512 12.427288 4.170711 3.766112 3.356960 1.793533 1.786653 0.000000 C17H20Cl2N2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 303.1012999999998 AuxInfo=1/0/N:18,19,20,21,12,13,16,17,5,14,15,6,7,8,9,10,11,1,2,3,4/E:(1,2,3,4)(5,6)(7,8)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:41ClClNNCC3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s3;s4;s1s6;s2s7;s6;s7;s8s10;s9s11;s8s12;s9s13;s3;s3;s4;s4;s5;s5;s12;s13;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3842533 0.1176494 0.1117431 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= 15225 NPrTT= 75190 LenC2= 12515 LenP2D= 38214. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 3.98D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 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= 247 248 248 248 248 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1687.82697349534 -1687.91199414606 -0.085020650720 -1688.15423204416 -0.242237898103 -1688.13659466542 0.017637378747 -1688.19467164583 -0.058076980413 -1688.20011874471 -0.005447098883 -1688.20032528265 -0.000206537938 -1688.20036936173 -0.000044079077 -1688.20037223269 -0.000002870966 -1688.20043957126 -0.000067338566 -1688.20044026353 -0.000000692272 -1688.20044013841 0.000000125120 -1688.20044035717 -0.000000218754 -1688.20044036733 -0.000000010160 -1688.20044036876 -0.000000001437 -1688.20044036879 -0.000000000031 -1688.20044036890 -0.000000000106 -1688.20044037 17 1.681586284717e+03 -7.644837511873e+03 2.438250405702e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=640284796. IVT= 234532 IEndB= 234532 NGot= 939524096 MDV= 308756249 LenX= 308756249 LenY= 308685052 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= 35511 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 939523416 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=640062470. 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= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.54D-14 1.00D-09 XBig12= 5.17D+02 1.41D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.54D-14 1.00D-09 XBig12= 1.31D+02 2.33D+00. 123 vectors produced by pass 2 Test12= 1.54D-14 1.00D-09 XBig12= 5.73D-01 9.03D-02. 123 vectors produced by pass 3 Test12= 1.54D-14 1.00D-09 XBig12= 2.22D-04 1.68D-03. 78 vectors produced by pass 4 Test12= 1.54D-14 1.00D-09 XBig12= 2.32D-08 1.43D-05. 10 vectors produced by pass 5 Test12= 1.54D-14 1.00D-09 XBig12= 1.74D-12 8.72D-08. 3 vectors produced by pass 6 Test12= 1.54D-14 1.00D-09 XBig12= 1.68D-15 3.87D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 583 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 229.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 298.327 3.051 219.685 0.000 0.000 170.676 458.779 -13.304 448.183 0.000 0.001 305.189 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3700.300S Sat Dec 2 11:10:23 2017 -100.68899 -100.68899 -14.02121 -14.02121 -9.95132 -9.95131 -9.94430 -9.94429 -9.93060 -9.93060 -9.93037 -9.93037 -9.90454 -9.90453 -9.89838 -9.89838 -9.89656 -9.89656 -9.89344 -9.89343 -9.89312 -9.16803 -9.16803 -6.99337 -6.99337 -6.98028 -6.98028 -6.98000 -6.98000 -0.86678 -0.86677 -0.79426 -0.78700 -0.74119 -0.74025 -0.70750 -0.67717 -0.67197 -0.66888 -0.64732 -0.64657 -0.63370 -0.59942 -0.56901 -0.54145 -0.53425 -0.51320 -0.50293 -0.47146 -0.46865 -0.44592 -0.43745 -0.41772 -0.41443 -0.41424 -0.40329 -0.39641 -0.39224 -0.39220 -0.38369 -0.37186 -0.37114 -0.36494 -0.36494 -0.35786 -0.35574 -0.34249 -0.34162 -0.33931 -0.33214 -0.32831 -0.31735 -0.31112 -0.29909 -0.29055 -0.28223 -0.28108 -0.25750 -0.25584 -0.23975 -0.23396 -0.20875 -0.20788 -0.16326 -0.15684 -0.03276 -0.02693 -0.02089 -0.01136 -0.00449 -0.00064 0.07058 0.07080 0.08237 0.08293 0.09450 0.09546 0.10267 0.11134 0.11202 0.11598 0.13679 0.13683 0.14044 0.14085 0.14342 0.14386 0.14456 0.15001 0.15495 0.16259 0.16758 0.17447 0.18323 0.18333 0.18862 0.19331 0.20664 0.21484 0.21549 0.21938 0.22304 0.23182 0.23394 0.23998 0.24040 0.25468 0.26269 0.28759 0.29159 0.30372 0.30994 0.31244 0.32032 0.32062 0.32382 0.32665 0.32711 0.33460 0.34090 0.34806 0.35040 0.35045 0.35622 0.36069 0.36118 0.36553 0.37637 0.38099 0.38816 0.40016 0.40215 0.41280 0.41803 0.42181 0.42878 0.43101 0.43648 0.43910 0.44556 0.44797 0.45159 0.45610 0.46149 0.47410 0.50408 0.50895 0.52292 0.53218 0.53900 0.54818 0.55956 0.56989 0.57183 0.59594 0.59923 0.60994 0.63727 0.64571 0.65263 0.65970 0.67359 0.68582 0.69511 0.71591 0.71942 0.73535 0.73736 0.74598 0.75116 0.77307 0.77856 0.78025 0.84108 0.84502 0.85070 0.86930 0.90344 0.90618 0.91062 0.91259 0.95273 0.97612 0.99216 0.99890 1.01529 1.02405 1.03040 1.05263 1.05339 1.06058 1.06326 1.07001 1.09093 1.09564 1.09859 1.11064 1.11241 1.12397 1.12466 1.13416 1.13887 1.14322 1.17444 1.19010 1.21431 1.25908 1.28940 1.30740 1.33208 1.34495 1.37962 1.38326 1.46202 1.47730 1.56337 1.57049 5.90316 5.90842 5.92842 5.93214 5.95660 5.96580 8.87103 8.87244 22.27343 22.37009 22.52503 22.52539 22.55456 22.56933 22.56935 22.58091 22.59787 22.60704 22.65368 22.69215 22.70076 22.72437 22.75351 22.79214 22.82056 31.55534 31.55567 217.77676 217.77959 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 Cl Cl N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.100942 -0.100943 -0.156194 -0.156194 -0.750909 0.644496 0.644496 0.417285 0.417282 -0.378568 -0.378568 -0.395921 -0.395917 -0.342285 -0.342286 -0.378096 -0.378095 -0.643584 -0.648886 -0.643584 -0.648886 0.242744 0.242743 0.245415 0.245415 0.263733 0.263733 0.237518 0.237518 0.233622 0.215977 0.233263 0.217288 0.233999 0.234591 0.233619 0.233265 0.215977 0.233998 0.217289 0.234592 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 Cl Cl N N C C C C C C C C C C C C C C C C C -0.100942 -0.100943 -0.156194 -0.156194 -0.265422 0.644496 0.644496 0.417285 0.417282 -0.378568 -0.378568 -0.150506 -0.150502 -0.078552 -0.078553 -0.140578 -0.140578 0.039277 0.036992 0.039277 0.036993 0.00000 5.64036467e-05 5.99576506e-07 1.84077038e+00 2.98327250e+02 3.05087069e+00 2.19684853e+02 -3.62155287e-04 5.16902925e-05 1.70676117e+02 -10.5605 -7.7967 -2.5331 0.0010 0.0012 0.0018 12.6823 22.3848 28.5652 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.4494 22.3837 28.5514 57.5936 63.0847 69.6270 85.9285 100.0500 114.4341 135.2952 157.1064 157.6366 170.6689 171.9348 199.6344 207.3338 229.3537 239.4950 287.8993 310.9778 312.8849 324.1185 337.9085 362.1366 409.6639 417.5658 425.9000 443.2008 450.3056 492.9123 508.8712 521.1342 527.7280 586.5783 600.6618 663.4714 668.5274 678.6608 698.5229 734.2159 760.1290 805.5146 806.1513 830.7250 831.1396 836.4255 837.0095 916.2861 952.2589 954.2827 955.0805 955.2956 1007.3403 1011.2987 1056.1931 1056.6116 1110.1196 1110.1283 1110.5157 1110.5411 1125.2011 1158.7080 1168.5737 1172.5056 1191.6898 1213.6987 1227.8865 1262.9433 1263.4749 1280.2214 1295.1661 1310.3676 1354.4090 1355.3396 1369.4177 1378.7946 1416.8042 1417.3868 1435.4900 1435.5162 1454.7577 1455.0239 1464.2382 1464.2419 1469.7005 1474.9695 1475.0012 1493.6835 1493.8246 1503.5464 1504.7487 1518.8060 1523.4596 1542.5833 1545.0994 1630.5139 1635.3118 2934.5710 2934.6476 2943.1156 2943.6121 2998.5844 2998.5863 3001.9925 3002.0835 3014.9074 3071.3774 3092.3387 3092.3525 3103.3328 3103.4062 3130.1071 3130.2336 3167.4780 3167.5499 3185.5760 3185.6202 6.0595 4.3479 4.9493 3.7199 2.9560 3.2412 2.8627 1.8820 2.1858 11.8301 1.8403 1.8251 4.7209 4.2588 1.4108 1.3516 2.0838 2.5317 3.7594 4.5965 3.8857 4.3567 3.9491 3.5223 7.1519 3.7468 3.0989 3.0625 3.2395 3.3267 3.8511 3.3102 4.4185 4.1382 3.3756 6.3359 6.5499 3.4835 2.8948 5.1195 2.9546 1.3849 2.3801 1.7339 1.7498 2.9174 5.1586 1.8463 1.4755 1.5676 2.4363 2.5608 3.4060 3.1852 1.4915 1.4964 1.3188 1.3188 1.2386 1.2382 1.5747 1.5074 1.8108 1.5691 1.1471 2.1807 2.0472 2.6202 2.7041 1.8278 1.5552 1.3493 3.0271 3.0602 5.2014 3.9825 2.7375 2.6697 1.3133 1.3142 1.2486 1.2356 1.0409 1.0409 1.0922 1.0462 1.0462 1.0876 1.0863 1.2710 1.2031 2.0780 2.3082 7.0308 6.4374 6.7526 6.9782 1.0368 1.0368 1.0394 1.0395 1.0994 1.0995 1.1026 1.1026 1.0597 1.1015 1.0961 1.0961 1.0939 1.0938 1.0893 1.0893 1.0937 1.0937 1.0909 1.0908 0.0006 0.0013 0.0024 0.0073 0.0069 0.0093 0.0125 0.0111 0.0169 0.1276 0.0268 0.0267 0.0810 0.0742 0.0331 0.0342 0.0646 0.0856 0.1836 0.2619 0.2241 0.2697 0.2657 0.2722 0.7072 0.3849 0.3312 0.3544 0.3870 0.4762 0.5876 0.5297 0.7250 0.8389 0.7176 1.6433 1.7247 0.9453 0.8322 1.6260 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