Gaussian 09 GINC-KIMIK2021 CBGUSER 000232658 EM64L-G09RevD.01 20-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 220.13999999999993 0 1 AuxInfo=1/0/N:16,17,14,15,11,10,6,7,8,9,12,13,4,5,3,1,2/E:(7,8)(9,10)/CRV:12.3,15.1/rA:41OOO1NNCCCCCCCC3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s5s6;s5s7;s4;s10;s1s11;s2s3s5;s1;s2;s14;s15;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20826.inp" -scrdir="/scratch/" chk=000232658.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 000232658 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 16 16 16 14 14 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 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 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 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 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 14 14 14 15 15 15 16 16 16 17 17 17 12 14 13 15 13 6 7 10 8 9 13 8 18 19 9 20 21 22 23 24 25 11 26 27 12 28 29 30 31 16 32 33 17 34 35 36 37 38 39 40 41 1.4475 1.4505 1.3845 1.4642 1.2154 1.5013 1.5003 1.5008 1.4923 1.4899 1.4094 1.5422 1.112 1.1113 1.5418 1.1113 1.1128 1.1141 1.1148 1.1152 1.1131 1.5353 1.1112 1.113 1.5287 1.1102 1.1097 1.1037 1.1031 1.5189 1.1038 1.104 1.5143 1.1047 1.1054 1.0988 1.0942 1.0984 1.0966 1.1019 1.096 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 12 13 6 6 7 8 8 9 4 4 4 8 8 18 4 4 4 9 9 20 5 5 5 6 6 22 5 5 5 7 7 24 4 4 4 11 11 26 10 10 10 12 12 28 1 1 1 11 11 30 2 2 3 1 1 1 16 16 32 2 2 2 17 17 34 14 14 14 36 36 37 15 15 15 39 39 40 1 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 14 15 7 10 10 9 13 13 8 18 19 18 19 19 9 20 21 20 21 21 6 22 23 22 23 23 7 24 25 24 25 25 11 26 27 26 27 27 12 28 29 28 29 29 11 30 31 30 31 31 3 5 5 16 32 33 32 33 33 17 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 113.6466 116.5736 110.3185 110.4183 111.2244 112.1594 115.6751 119.2117 109.4026 108.1034 113.2587 108.9317 109.9803 107.0445 109.3117 113.2226 108.0746 110.0692 109.1669 106.887 111.9241 109.587 106.8521 110.4303 110.2933 107.6007 111.7743 106.943 109.7987 110.1612 110.5164 107.4953 109.139 113.086 108.1808 110.3924 109.2351 106.7031 111.1821 110.277 111.2598 110.0844 109.1307 104.7124 103.2299 108.7949 109.5472 112.7055 112.4761 109.8213 122.972 110.4405 126.289 103.8853 108.988 108.9731 112.4387 112.4005 109.905 110.0771 108.5921 100.3873 112.6154 113.3995 111.0093 110.8909 111.6443 110.9989 108.3436 106.3892 108.38 111.7109 110.8109 111.4953 107.2487 107.9326 107.4337 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 14 12 12 12 15 15 13 13 13 7 7 7 10 10 10 6 6 6 10 10 10 6 6 6 7 7 7 9 9 9 13 13 13 8 8 8 13 13 13 8 8 9 9 4 4 4 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 4 4 4 26 26 26 27 27 27 10 10 10 28 28 28 29 29 29 1 1 1 32 32 32 33 33 33 2 2 2 34 34 34 35 35 35 1 1 1 1 1 1 2 2 2 2 2 4 4 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 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 12 12 12 14 14 14 13 13 15 15 15 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 8 8 9 9 9 9 9 9 13 13 13 13 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 11 30 31 16 32 33 3 5 17 34 35 8 18 19 8 18 19 9 20 21 9 20 21 11 26 27 11 26 27 6 22 23 6 22 23 7 24 25 7 24 25 2 3 2 3 5 22 23 5 22 23 5 22 23 5 24 25 5 24 25 5 24 25 12 28 29 12 28 29 12 28 29 1 30 31 1 30 31 1 30 31 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 -175.9165 64.1587 -55.9026 -179.9774 -59.9198 60.0166 -3.863 170.2173 77.2077 -46.497 -162.9987 59.9605 178.4523 -63.112 -176.6887 -58.1969 60.2388 -60.3021 62.7928 -179.0084 176.817 -60.0881 58.1107 162.8807 -73.8298 44.1288 -74.2958 48.9937 166.9523 52.7431 175.6044 -68.0912 -88.561 34.3003 150.6047 -53.0518 67.5903 -176.0705 86.7406 -152.6174 -36.2782 159.7141 -26.4481 21.2719 -164.8903 -55.7746 -178.1561 63.0425 -173.7497 63.8687 -54.9327 69.222 -53.1595 -171.9609 56.4751 -62.2727 179.0853 -68.4739 172.7783 54.1364 174.4997 55.7519 -62.8901 -171.946 -49.5487 66.1897 63.1769 -174.4257 -58.6874 -53.8539 68.5435 -175.7181 -167.8977 -50.6949 74.1183 69.5937 -173.2036 -48.3904 -44.803 72.3998 -162.7871 -58.3495 -179.2715 59.6852 -176.0405 63.0374 -58.0059 59.305 -61.6171 177.3396 51.4888 -68.0342 172.3518 172.8204 53.2973 -66.3167 -60.0622 -179.5852 60.8007 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 227 246 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= 11325 NPrTT= 56374 LenC2= 9467 LenP2D= 29813. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 2.32D-03 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 227 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00155 0.00222 0.00371 0.00432 0.00509 0.00515 0.00576 0.00726 0.00790 0.01001 0.01023 0.01035 0.01515 0.01801 0.01823 0.02620 0.03634 0.03988 0.04127 0.04471 0.04662 0.04852 0.05056 0.05284 0.05324 0.05351 0.05379 0.05542 0.05623 0.05690 0.05704 0.05744 0.05798 0.05845 0.05993 0.06026 0.06063 0.07569 0.07805 0.08164 0.08752 0.08883 0.08940 0.08980 0.09046 0.09381 0.09876 0.11027 0.11096 0.11620 0.11918 0.12555 0.12869 0.13506 0.13574 0.13818 0.15065 0.15794 0.15987 0.16000 0.16000 0.16026 0.16096 0.16404 0.18828 0.21215 0.21702 0.21947 0.22049 0.22670 0.23955 0.24728 0.24988 0.25066 0.27186 0.27472 0.28063 0.29406 0.29666 0.30243 0.30801 0.30963 0.31125 0.31558 0.31886 0.32026 0.32126 0.32230 0.32281 0.32349 0.32400 0.32450 0.32464 0.32480 0.32516 0.32682 0.32759 0.33092 0.33178 0.33240 0.33264 0.33278 0.33331 0.33477 0.33817 0.33861 0.33960 0.34059 0.34179 0.34445 0.35290 0.37425 0.38333 0.40738 0.43007 0.51028 0.88374 RFO step: Lambda=-1.97655880D-07. 1 2 3 0.00139854 0.00000146 0.00000000 0.00000277 0.00000272 0.00000272 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 2.77005 2.77767 2.66965 2.81426 2.38751 2.80952 2.80753 2.80546 2.78789 2.78844 2.60417 2.90903 2.08994 2.11741 2.91325 2.11892 2.08547 2.08184 2.09510 2.09577 2.07711 2.91528 2.12163 2.09490 2.89652 2.08829 2.08922 2.10787 2.10643 2.88840 2.10483 2.10458 2.89439 2.08651 2.08339 2.08558 2.08878 2.08562 2.08649 2.08413 2.09059 1.96441 2.00662 1.92539 1.94601 1.97504 2.00464 2.09316 2.18468 1.93097 1.89542 1.94849 1.90292 1.90134 1.88363 1.93259 1.94121 1.90641 1.90517 1.89297 1.88424 1.91844 1.88945 1.90754 1.94157 1.90473 1.90177 1.92335 1.90471 1.90332 1.89851 1.93265 1.90097 1.97634 1.94470 1.86679 1.90924 1.89950 1.86287 1.94699 1.90573 1.94373 1.91019 1.87972 1.87587 1.87602 1.91984 1.92133 1.93365 1.93225 1.88116 2.15245 1.94240 2.18833 1.87721 1.91581 1.91581 1.93727 1.93688 1.88111 1.94077 1.89569 1.80663 1.93837 1.95490 1.92264 1.92660 1.92969 1.92696 1.89555 1.88852 1.89554 1.93656 1.92739 1.91689 1.90392 1.88892 1.88910 -3.13180 1.04460 -1.02584 3.14112 -1.03252 1.03205 0.03922 -3.10489 1.47136 -0.66672 -2.70984 1.03612 3.12400 -1.08448 -3.03700 -0.94912 1.12558 -1.02646 1.09517 -3.10998 3.06298 -1.09858 0.97946 2.95606 -1.16603 0.86373 -1.14447 1.01662 3.04638 0.92868 3.05261 -1.16136 -2.25140 -0.12746 1.94175 -0.92112 1.16252 -3.04596 2.26127 -1.93827 0.13643 -3.11493 0.02409 -0.01605 3.12296 -0.96501 -3.05754 1.12673 -3.04837 1.14228 -0.95663 1.18318 -0.90935 -3.00826 0.94855 -1.13885 3.05590 -1.19415 3.00163 0.91319 3.04014 0.95274 -1.13570 -2.95792 -0.84438 1.22443 1.14489 -3.02476 -0.95595 -0.88438 1.22916 -2.98521 -3.06338 -0.96533 1.12075 1.10887 -3.07627 -0.99019 -0.92538 1.17267 -3.02443 -1.04557 3.13979 1.04174 -3.14157 1.04379 -1.05425 1.05020 -1.04763 3.13751 0.97138 -1.14198 3.05906 3.08462 0.97125 -1.11089 -1.04065 3.12917 1.04703 0.00004 0.00002 -0.00005 0.00004 0.00010 0.00000 0.00003 0.00003 -0.00003 -0.00003 -0.00016 0.00002 0.00000 -0.00001 0.00001 -0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00005 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00009 0.00008 -0.00001 -0.00002 0.00004 -0.00002 0.00004 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00001 -0.00003 0.00002 0.00002 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00007 -0.00001 -0.00003 -0.00002 -0.00003 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00003 -0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00003 0.00003 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00003 0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00002 0.00002 0.00000 0.00000 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-0.00075 0.00030 0.00029 0.00029 0.00045 0.00043 0.00044 0.00049 0.00047 0.00048 0.00036 0.00033 0.00040 0.00017 0.00014 0.00021 0.00016 0.00012 0.00019 -0.00115 -0.00087 -0.00110 -0.00135 -0.00108 -0.00131 -0.00128 -0.00101 -0.00124 0.00022 0.00008 0.00015 0.00004 -0.00010 -0.00003 0.00025 0.00011 0.00018 -0.00008 -0.00014 -0.00015 -0.00009 -0.00014 -0.00015 -0.00014 -0.00019 -0.00020 -0.00017 -0.00026 -0.00013 -0.00004 -0.00014 -0.00001 0.00014 0.00005 0.00017 0.00010 0.00003 -0.00014 0.00014 0.00014 0.00006 0.00008 0.00005 -0.00006 -0.00008 -0.00037 0.00008 -0.00002 -0.00004 -0.00001 -0.00005 -0.00003 0.00008 -0.00006 -0.00004 0.00007 0.00013 -0.00004 0.00003 0.00000 -0.00006 0.00000 -0.00004 -0.00002 -0.00001 -0.00003 -0.00002 -0.00001 -0.00003 -0.00004 -0.00002 0.00001 -0.00002 -0.00002 -0.00001 0.00000 0.00021 0.00025 -0.00004 0.00015 0.00027 -0.00004 0.00013 -0.00008 -0.00007 -0.00008 0.00014 -0.00002 0.00003 0.00001 -0.00017 0.00021 -0.00004 0.00006 -0.00006 0.00000 0.00010 -0.00013 0.00002 -0.00005 -0.00019 0.00026 0.00001 0.00001 -0.00004 -0.00007 0.00011 -0.00002 0.00023 0.00020 -0.00018 0.00006 -0.00025 -0.00009 -0.00001 0.00002 0.00008 0.00026 -0.00014 -0.00021 0.00008 -0.00009 -0.00004 -0.00014 0.00015 0.00004 -0.00005 -0.00003 0.00007 0.00007 -0.00002 -0.00009 -0.00003 0.00001 0.00005 0.00008 -0.00001 -0.00030 0.00003 0.00001 0.00016 0.00004 0.00008 0.00003 -0.00004 -0.00004 -0.00007 0.00010 -0.00002 0.00001 0.00007 -0.00008 -0.00009 0.00170 0.00187 0.00190 -0.00025 -0.00026 -0.00026 0.00122 0.00048 -0.00108 -0.00117 -0.00121 0.00005 -0.00007 -0.00003 0.00049 0.00037 0.00041 -0.00029 -0.00019 -0.00009 -0.00066 -0.00056 -0.00046 -0.00190 -0.00150 -0.00160 -0.00162 -0.00122 -0.00132 -0.00010 -0.00018 0.00007 0.00000 -0.00008 0.00017 -0.00014 -0.00021 -0.00026 -0.00025 -0.00032 -0.00036 0.00066 -0.00010 0.00077 0.00001 0.00014 0.00027 0.00010 0.00030 0.00043 0.00025 0.00028 0.00041 0.00024 0.00033 0.00035 0.00035 0.00014 0.00016 0.00017 0.00014 0.00016 0.00017 -0.00124 -0.00091 -0.00111 -0.00171 -0.00138 -0.00158 -0.00149 -0.00116 -0.00136 0.00036 0.00022 0.00028 0.00017 0.00003 0.00009 0.00036 0.00022 0.00028 -0.00010 -0.00013 -0.00011 -0.00010 -0.00014 -0.00012 -0.00015 -0.00019 -0.00017 -0.00011 -0.00025 -0.00014 -0.00004 -0.00018 -0.00007 0.00021 0.00007 0.00018 2.77015 2.77770 2.66951 2.81440 2.38766 2.80958 2.80761 2.80552 2.78783 2.78836 2.60380 2.90911 2.08993 2.11738 2.91324 2.11887 2.08544 2.08192 2.09505 2.09573 2.07718 2.91540 2.12159 2.09493 2.89652 2.08823 2.08922 2.10783 2.10641 2.88838 2.10480 2.10457 2.89438 2.08648 2.08335 2.08555 2.08878 2.08560 2.08648 2.08412 2.09059 1.96462 2.00687 1.92535 1.94616 1.97531 2.00460 2.09329 2.18459 1.93090 1.89534 1.94863 1.90290 1.90137 1.88363 1.93242 1.94142 1.90637 1.90523 1.89291 1.88424 1.91854 1.88932 1.90755 1.94152 1.90453 1.90203 1.92336 1.90472 1.90328 1.89844 1.93276 1.90095 1.97657 1.94490 1.86661 1.90930 1.89924 1.86279 1.94698 1.90575 1.94381 1.91045 1.87958 1.87566 1.87610 1.91975 1.92129 1.93351 1.93241 1.88120 2.15240 1.94237 2.18840 1.87728 1.91579 1.91572 1.93724 1.93689 1.88116 1.94085 1.89569 1.80633 1.93840 1.95491 1.92281 1.92664 1.92977 1.92699 1.89551 1.88848 1.89546 1.93666 1.92737 1.91691 1.90399 1.88885 1.88901 -3.13011 1.04647 -1.02394 3.14086 -1.03278 1.03179 0.04044 -3.10440 1.47028 -0.66790 -2.71104 1.03617 3.12393 -1.08451 -3.03651 -0.94875 1.12599 -1.02674 1.09498 -3.11006 3.06232 -1.09914 0.97900 2.95416 -1.16753 0.86213 -1.14609 1.01540 3.04506 0.92858 3.05244 -1.16128 -2.25140 -0.12754 1.94192 -0.92126 1.16231 -3.04622 2.26103 -1.93859 0.13607 -3.11427 0.02399 -0.01529 3.12297 -0.96487 -3.05727 1.12683 -3.04808 1.14271 -0.95638 1.18346 -0.90894 -3.00802 0.94888 -1.13850 3.05625 -1.19401 3.00179 0.91336 3.04028 0.95290 -1.13553 -2.95915 -0.84529 1.22332 1.14318 -3.02613 -0.95752 -0.88587 1.22800 -2.98658 -3.06302 -0.96511 1.12103 1.10904 -3.07624 -0.99010 -0.92502 1.17289 -3.02416 -1.04567 3.13966 1.04163 3.14152 1.04365 -1.05437 1.05004 -1.04782 3.13734 0.97127 -1.14223 3.05892 3.08458 0.97108 -1.11095 -1.04044 3.12924 1.04721 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000163 0.000022 0.004824 0.001398 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.933665e-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 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 14 14 14 15 15 15 16 16 16 17 17 17 12 14 13 15 13 6 7 10 8 9 13 8 18 19 9 20 21 22 23 24 25 11 26 27 12 28 29 30 31 16 32 33 17 34 35 36 37 38 39 40 41 1.4658 1.4699 1.4127 1.4892 1.2634 1.4867 1.4857 1.4846 1.4753 1.4756 1.3781 1.5394 1.1059 1.1205 1.5416 1.1213 1.1036 1.1017 1.1087 1.109 1.0992 1.5427 1.1227 1.1086 1.5328 1.1051 1.1056 1.1154 1.1147 1.5285 1.1138 1.1137 1.5316 1.1041 1.1025 1.1036 1.1053 1.1037 1.1041 1.1029 1.1063 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 12 13 6 6 7 8 8 9 4 4 4 8 8 18 4 4 4 9 9 20 5 5 5 6 6 22 5 5 5 7 7 24 4 4 4 11 11 26 10 10 10 12 12 28 1 1 1 11 11 30 2 2 3 1 1 1 16 16 32 2 2 2 17 17 34 14 14 14 36 36 37 15 15 15 39 39 40 1 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 14 15 7 10 10 9 13 13 8 18 19 18 19 19 9 20 21 20 21 21 6 22 23 22 23 23 7 24 25 24 25 25 11 26 27 26 27 27 12 28 29 28 29 29 11 30 31 30 31 31 3 5 5 16 32 33 32 33 33 17 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 112.5524 114.9706 110.3167 111.4982 113.1615 114.8574 119.9291 125.1727 110.6365 108.5998 111.6402 109.0293 108.9389 107.9238 110.7291 111.2234 109.2291 109.1582 108.4591 107.959 109.9188 108.2574 109.2939 111.2437 109.1329 108.9633 110.2 109.1316 109.0522 108.7767 110.7324 108.9176 113.2362 111.4231 106.9591 109.3914 108.8331 106.7347 111.5542 109.1905 111.3677 109.4457 107.7001 107.4793 107.4881 109.9985 110.084 110.7898 110.71 107.7827 123.3263 111.2913 125.3822 107.556 109.7676 109.7678 110.9973 110.9748 107.7795 111.1981 108.6151 103.5122 111.0604 112.0074 110.1593 110.3862 110.5631 110.4069 108.607 108.2043 108.6062 110.9569 110.4312 109.8299 109.0865 108.2274 108.2375 -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 = 0.0001|-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 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 14 14 14 12 12 12 15 15 13 13 13 7 7 7 10 10 10 6 6 6 10 10 10 6 6 6 7 7 7 9 9 9 13 13 13 8 8 8 13 13 13 8 8 9 9 4 4 4 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 4 4 4 26 26 26 27 27 27 10 10 10 28 28 28 29 29 29 1 1 1 32 32 32 33 33 33 2 2 2 34 34 34 35 35 1 1 1 1 1 1 2 2 2 2 2 4 4 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 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 12 12 12 14 14 14 13 13 15 15 15 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 8 8 9 9 9 9 9 9 13 13 13 13 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 11 30 31 16 32 33 3 5 17 34 35 8 18 19 8 18 19 9 20 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179.7662 55.6561 -65.4308 175.2713 176.7357 55.6488 -63.6491 -59.625 179.2881 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.13999999999993 AuxInfo=1/0/N:16,17,14,15,11,10,6,7,8,9,12,13,4,5,3,1,2/E:(7,8)(9,10)/CRV:12.3,15.1/rA:41OOO1NNCCCCCCCC3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s5s6;s5s7;s4;s10;s1s11;s2s3s5;s1;s2;s14;s15;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.585253 0.000000 9.272633 2.285967 0.000000 4.805095 4.491744 4.628346 0.000000 7.531153 2.294797 2.343300 2.909746 0.000000 6.100951 4.259960 3.666453 1.501290 2.514732 0.000000 5.196932 3.464972 4.303835 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3.091540 4.047581 4.144371 1.799066 0.000000 6.656376 3.407940 4.286230 2.773026 2.116590 3.345018 2.169611 2.797090 1.109035 4.121267 4.494915 6.021935 3.185411 8.108638 4.859865 8.861260 5.815857 4.153939 4.040607 3.092626 2.445020 3.788110 2.653566 0.000000 7.245909 2.248046 3.896104 3.445081 2.108162 3.874708 2.187342 3.415379 1.099159 4.655202 5.118881 6.607545 2.633788 8.681217 3.656348 9.426553 4.398835 4.920208 4.100486 2.476220 2.538603 4.197764 3.793843 1.796812 0.000000 4.124778 6.282260 6.369379 2.163814 4.570747 2.796140 2.757010 4.232244 4.206102 1.122720 2.188730 2.837196 5.675285 5.166895 7.578276 6.450964 7.607945 3.100132 2.652759 2.596602 3.055428 4.921948 4.757476 4.734463 4.874052 0.000000 4.081928 6.901447 6.629589 2.095958 4.800830 2.582216 3.405424 3.996923 4.586696 1.108573 2.170942 2.703127 6.053340 5.071179 8.268770 6.412113 8.532155 2.284583 2.991657 3.748599 3.720588 4.685275 4.168385 4.774324 5.512624 1.790582 0.000000 2.687560 7.126710 7.562506 2.695780 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2.499479 3.082088 1.801713 0.000000 2.123339 10.842531 11.318391 6.495078 9.247019 7.564527 6.939659 8.931953 8.404015 5.126643 4.097314 2.697895 10.472406 1.113828 12.204367 2.190183 12.284683 7.516618 7.683467 7.023682 6.408908 9.756287 9.080646 8.528309 8.916042 5.071574 5.244188 4.642106 4.222732 2.481716 3.056523 0.000000 2.123242 11.117614 11.414672 6.450096 9.295482 7.493514 7.159323 8.787625 8.506194 5.160233 4.090843 2.697627 10.611925 1.113697 12.549760 2.189799 12.807835 7.254457 7.836113 7.488315 6.663042 9.620553 8.732924 8.432632 9.170238 5.448189 5.011988 4.256992 4.559499 3.069093 2.473530 1.799583 0.000000 11.327170 2.118188 2.422161 6.720265 3.892858 6.137761 5.974445 4.943487 4.723634 8.059566 9.009133 10.435661 2.563795 12.716254 1.104133 13.621024 2.186430 6.990777 6.039726 5.878549 6.727486 4.718161 5.444405 5.229559 4.338452 8.103388 8.608942 9.079342 8.817994 10.560138 10.854429 12.854014 13.086613 0.000000 11.048782 2.049526 3.750893 6.909483 4.331180 6.694687 5.836938 5.684003 4.608962 8.186761 8.891511 10.342494 3.282315 12.460241 1.102480 13.209375 2.197027 7.686185 6.607273 5.703054 6.347998 5.774217 6.163052 5.113841 3.847869 8.200151 8.923815 8.976367 8.490401 10.468211 10.919155 12.599085 12.964931 1.809310 0.000000 2.670663 11.557659 12.283689 7.382497 9.993430 8.692570 7.731593 9.764534 8.911229 6.377378 4.926000 4.048092 11.303491 2.174740 12.999391 1.103640 13.404155 8.668013 9.152745 8.186664 6.931957 10.743951 9.596078 8.667002 9.395954 6.790390 6.546707 4.795578 4.980166 4.638232 4.274474 3.106212 2.534722 13.619015 13.210365 0.000000 3.391996 12.597094 13.257153 8.329641 11.042006 9.547188 8.703752 10.776932 10.029722 7.120791 5.807355 4.600993 12.321380 2.178257 14.003485 1.105332 14.240288 9.483899 9.842430 8.971662 7.974872 11.692559 10.738796 9.938699 10.496903 7.298366 7.233819 5.961242 5.850431 4.811059 4.804899 2.536309 2.537310 14.664551 14.270884 1.793949 0.000000 2.669187 11.292618 12.192967 7.419865 9.946578 8.752099 7.527771 9.892097 8.811950 6.349139 4.929633 4.047433 11.171356 2.175017 12.666051 1.103661 12.906321 8.886147 9.022061 7.764743 6.687091 10.863376 9.909767 8.756928 9.147009 6.493066 6.724197 5.136352 4.673578 4.274470 4.633789 2.536945 3.106097 13.394806 12.851233 1.788054 1.793957 0.000000 10.504996 2.729861 4.001248 6.599392 4.537439 6.304706 5.511321 5.770589 4.858132 7.577969 8.419783 9.687872 3.614945 11.794869 2.185118 12.660279 1.104124 7.331497 5.808630 4.900092 6.117128 5.790313 6.609920 5.772974 4.155193 7.245504 8.353609 8.815218 7.963297 9.542956 10.337007 11.710888 12.356833 3.105484 2.552681 12.873157 13.647751 12.256348 0.000000 10.846200 2.798280 2.825575 6.450556 4.159033 5.763749 5.702715 5.085382 5.000458 7.495222 8.593426 9.840292 3.010280 12.116102 2.177524 13.136273 1.102873 6.651874 5.217258 5.157675 6.551016 4.781300 5.978897 5.900575 4.640170 7.196577 8.071940 8.963898 8.359279 9.701102 10.322028 12.039210 12.536258 2.505973 3.106978 13.335788 14.107406 12.870815 1.797717 0.000000 12.093375 3.445456 4.106859 7.859613 5.414643 7.335959 6.915224 6.536633 6.037204 8.956961 9.907137 11.211943 4.181032 13.403413 2.172426 14.307737 1.106295 8.274717 6.879661 6.418036 7.611044 6.309507 7.306985 6.831367 5.419286 8.689346 9.623996 10.224938 9.544416 11.103934 11.775135 13.349037 13.902534 2.549481 2.538986 14.477501 15.305887 13.948152 1.790841 1.789943 0.000000 1.3013446 0.1195285 0.1140629 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= 206 207 207 208 208 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 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= 11325 NPrTT= 56374 LenC2= 9192 LenP2D= 28931. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 2.48D-03 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 205 205 205 205 205 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -805.410386396275 -805.424477861629 -0.014091465354 -805.663970220691 -0.239492359062 -805.632578326735 0.031391893956 -805.763557042586 -0.130978715851 -805.778667255373 -0.015110212787 -805.779206183389 -0.000538928015 -805.779268177609 -0.000061994220 -805.779272039732 -0.000003862123 -805.778946280060 0.000325759671 -805.778946227671 0.000000052389 -805.778946594237 -0.000000366566 -805.778946659107 -0.000000064870 -805.778946686722 -0.000000027615 -805.778946687178 -0.000000000456 -805.778946687296 -0.000000000118 -805.778946687289 0.000000000007 -805.778946687 17 8.022418726324e+02 -4.398111661173e+03 1.531401494071e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339696. IVT= 163820 IEndB= 163820 NGot= 939524096 MDV= 654436021 LenX= 654436021 LenY= 654388056 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.64204981e-01 -3.97228022e-01 6.48585643e-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 38 39 40 41 8 8 8 7 7 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 1 1 1 1 -0.000376818 -0.003475996 -0.006782746 -0.011056793 -0.010122538 -0.009796603 0.036889639 0.041092407 0.036612008 0.004829384 -0.001194148 0.018488282 -0.005271374 -0.004974795 0.019753377 -0.004771968 0.002434883 -0.010305533 -0.007556243 0.005180421 -0.010682202 0.007479293 0.009890368 -0.007634839 0.002717796 -0.005277346 -0.013453533 0.000803225 0.006824674 -0.015553234 0.001892850 0.003317804 0.002753606 0.003210593 -0.008512936 -0.012515057 -0.035496461 -0.018758199 -0.043250564 0.002304853 -0.004811980 -0.008126318 0.001131101 -0.005563468 -0.006152300 -0.006341978 -0.002756587 -0.001036457 0.001714393 0.003361209 0.010873626 0.001291274 -0.002920858 -0.001279222 0.001887113 -0.003860177 0.002802188 0.002664391 0.000693087 0.004978222 0.004738509 0.002801219 0.000689372 -0.003300229 -0.006798631 -0.002586689 -0.000588714 -0.002430340 0.005741238 -0.000733767 -0.001322947 0.006201285 -0.002197726 0.008400941 0.003064015 0.002958737 -0.003059198 0.002747237 0.001904977 -0.001982574 -0.002184073 0.000540949 0.001519813 0.005052242 -0.002714134 0.000933140 0.005418495 0.003976897 0.000927809 0.007200105 0.001082054 0.007002456 0.002808812 -0.003940983 -0.001152998 0.006051023 -0.005502733 0.003636910 0.002532909 0.001789737 -0.001607940 0.001656281 0.006458736 -0.000293986 0.004430755 0.000105572 0.003908000 -0.001970903 -0.007224760 -0.000997456 0.002122972 0.002390790 -0.002921696 0.002544351 -0.004081736 -0.004422075 -0.001417533 0.001130695 0.001287159 -0.001108282 0.005262862 -0.003993436 0.001313685 0.043250564 0.009726899 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -805.794747424921 -805.794775496454 -0.000028071533 -805.794775227351 0.000000269103 -805.794775614961 -0.000000387610 -805.794775648187 -0.000000033226 -805.794775656257 -0.000000008070 -805.794775656588 -0.000000000331 -805.794775656635 -0.000000000047 -805.794775656616 0.000000000019 -805.794775657 9 8.018525229768e+02 -4.340892685250e+03 1.502979952859e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339696. IVT= 163820 IEndB= 163820 NGot= 939524096 MDV= 654436021 LenX= 654436021 LenY= 654388056 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= 23871 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 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 -18.786703 -18.755254 -18.729970 -14.027133 -13.993985 -10.029647 -9.946211 -9.940712 -9.940270 -9.929554 -9.928158 -9.923881 -9.923551 -9.922509 -9.892121 -9.884731 -9.884088 -0.991378 -0.924900 -0.909647 -0.870355 -0.832069 -0.715694 -0.701515 -0.691273 -0.675970 -0.647847 -0.597063 -0.592071 -0.568607 -0.542446 -0.535540 -0.523325 -0.485122 -0.471100 -0.440321 -0.435622 -0.426165 -0.419999 -0.417992 -0.413262 -0.404804 -0.402650 -0.389785 -0.380032 -0.374123 -0.366687 -0.355358 -0.348753 -0.341511 -0.336087 -0.329586 -0.323330 -0.320529 -0.317939 -0.314680 -0.311332 -0.302630 -0.297411 -0.288243 -0.281222 -0.261236 -0.236243 -0.214390 -0.200553 -0.199587 -0.170052 0.005635 0.054608 0.058698 0.076327 0.081349 0.086961 0.093358 0.099227 0.103723 0.107756 0.110013 0.116299 0.119671 0.132681 0.133911 0.140953 0.145885 0.148194 0.153153 0.158089 0.164668 0.168716 0.169345 0.173474 0.175425 0.178463 0.184275 0.184974 0.190059 0.191665 0.194032 0.200532 0.202506 0.204660 0.205791 0.211229 0.220736 0.225422 0.228131 0.245597 0.256157 0.261523 0.264526 0.271011 0.272088 0.278597 0.284576 0.285711 0.292215 0.307046 0.308675 0.311404 0.323358 0.332356 0.338235 0.342543 0.349717 0.353634 0.359393 0.365621 0.376753 0.384892 0.401956 0.405446 0.421198 0.447468 0.450697 0.458819 0.467217 0.471089 0.479147 0.485012 0.500817 0.516486 0.524291 0.536366 0.558779 0.594104 0.643247 0.685414 0.699190 0.710993 0.761920 0.800352 0.808319 0.809306 0.821002 0.828323 0.854359 0.857098 0.858617 0.864024 0.873386 0.890550 0.896018 0.913959 0.932285 0.939567 0.953528 0.968726 0.976994 0.983780 0.992298 1.000783 1.013953 1.035664 1.051028 1.054363 1.079576 1.083994 1.088004 1.094404 1.098768 1.106222 1.124488 1.133014 1.150631 1.164926 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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 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 1.13241 0.85936 0.94535 0.91869 0.95881 1.22774 1.21934 0.17194 0.41475 0.42251 1.13237 0.85935 0.94575 0.89828 1.07153 1.07660 1.27405 0.29488 0.28584 0.47809 1.13250 0.85922 0.96946 0.85860 1.16223 1.14597 1.07868 0.35377 0.35354 0.39790 1.15943 0.83084 0.83220 0.76265 0.90484 0.92665 1.17126 0.06999 0.05785 0.36146 1.15913 0.83118 0.81679 0.67491 0.95859 0.96961 1.16934 0.08738 0.09762 0.37726 1.17433 0.81418 0.73221 0.62180 0.85574 0.88405 0.89180 0.06523 0.14843 0.16236 1.17432 0.81419 0.73132 0.62742 0.89272 0.82250 0.92157 0.07790 0.09651 0.17623 1.17429 0.81419 0.73119 0.64323 0.90917 0.79710 0.93936 0.09837 0.09677 0.18830 1.17429 0.81420 0.73158 0.64623 0.85161 0.88648 0.90799 0.06790 0.15328 0.16675 1.17435 0.81421 0.73126 0.62328 0.81211 0.93214 0.88003 0.04013 0.16737 0.15938 1.17426 0.81419 0.72559 0.61573 0.84969 0.91673 0.90728 0.06670 0.18197 0.16637 1.17443 0.81418 0.74282 0.61302 0.82125 0.86716 0.88942 0.04251 0.15090 0.14824 1.17450 0.81440 0.79723 0.13784 0.86614 0.80892 0.79858 0.06804 0.07564 0.14826 1.17444 0.81425 0.74696 0.58798 0.72893 0.93537 0.91045 0.02192 0.14376 0.14086 1.17445 0.81421 0.75096 0.59715 0.69511 0.96117 0.91460 0.07856 0.15562 0.10520 1.17423 0.81435 0.72701 0.67816 0.89949 0.90486 0.91068 0.17816 0.19224 0.19825 1.17424 0.81440 0.72825 0.67133 0.92099 0.93123 0.86397 0.21242 0.22885 0.12054 0.51493 0.27170 0.50950 0.30138 0.50918 0.30751 0.51651 0.26475 0.50719 0.24149 0.51190 0.26622 0.51168 0.27037 0.50926 0.23711 0.51083 0.31544 0.51580 0.28363 0.51003 0.26066 0.51341 0.26742 0.51450 0.30533 0.51470 0.30178 0.51526 0.30107 0.51520 0.29987 0.51013 0.25500 0.51668 0.26836 0.50881 0.26246 0.50851 0.29013 0.50884 0.26340 0.50910 0.27063 0.50789 0.23959 0.50745 0.28008 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 O O O N N 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 H H H H -0.270900 -0.316724 -0.311874 -0.077188 -0.141793 -0.350129 -0.334678 -0.391966 -0.400296 -0.334250 -0.418502 -0.263914 0.310445 -0.204906 -0.247032 -0.677442 -0.666214 0.213374 0.189121 0.183308 0.218742 0.251321 0.221878 0.217952 0.253632 0.173735 0.200570 0.229316 0.219180 0.180164 0.183511 0.183676 0.184929 0.234877 0.214962 0.228735 0.201365 0.227760 0.220268 0.252520 0.212466 0.00000 -9.90069594e-01 -2.95499438e-01 5.34680200e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.5165 -0.7511 1.3590 2.9570 -101.0296 -102.7219 -104.5857 -14.9928 -7.6180 -0.3663 1.7495 0.0572 -1.8066 -14.9928 -7.6180 -0.3663 -61.5362 28.2402 9.4786 10.8992 -46.5844 29.5993 12.1243 7.1757 3.8874 -2.1258 -9841.8577 -892.1175 -390.1042 -446.3863 -196.4405 -42.3971 -6.6728 -11.7267 -12.8528 -1976.7951 -1886.3037 -222.7678 -39.0044 -11.3571 -2.0204 0 -805.7947757 3.79E-9 3.77E-5 1.3006769,0.0425166,-1.3431935,-11.1467607,-5.6637954,-0.2723637 C01 [X(C12H24N2O3)] -0.9900696 -0.2954994 0.5346802 @ -0.000028617 0.000003611 0.000046507 -0.000016441 0.000086562 -0.000049740 0.000082616 0.000068979 -0.000005879 0.000008269 0.000006105 -0.000002480 0.000162263 -0.000012552 0.000006281 -0.000019777 -0.000009878 0.000035448 0.000013224 -0.000006754 0.000040300 0.000010940 -0.000020340 -0.000070010 0.000009918 0.000055841 0.000005799 0.000054988 -0.000024155 0.000013776 -0.000046229 0.000040675 0.000011961 0.000042691 0.000017182 -0.000004463 -0.000261457 -0.000106197 0.000032651 -0.000024398 -0.000016471 -0.000031933 0.000065774 -0.000014405 0.000010609 0.000002686 0.000027163 0.000020708 -0.000010478 -0.000018577 -0.000036040 -0.000001883 -0.000002131 0.000004008 0.000000168 0.000012269 -0.000005461 -0.000000981 -0.000015341 -0.000029016 0.000016268 0.000006224 -0.000004327 0.000017402 -0.000000957 0.000037919 -0.000023793 -0.000006781 0.000024008 -0.000009626 0.000001553 0.000010020 0.000019088 -0.000012830 -0.000009744 -0.000020539 0.000009231 -0.000007059 -0.000004303 0.000010746 -0.000001970 0.000005574 -0.000023091 0.000007288 -0.000016295 0.000004307 -0.000018824 0.000013824 -0.000016728 -0.000018479 -0.000005917 -0.000012304 0.000009394 -0.000000924 -0.000010767 -0.000012374 0.000006312 -0.000007147 -0.000005179 -0.000009614 -0.000001101 0.000007533 -0.000031467 0.000003988 0.000000634 -0.000001823 -0.000003117 0.000002885 -0.000010283 -0.000014738 -0.000012512 -0.000005193 0.000003661 -0.000011221 0.000011262 -0.000001063 -0.000002044 0.000009586 -0.000001084 -0.000002042 -0.000002816 0.000000410 0.000013069 220.13999999999993 AuxInfo=1/0/N:16,17,14,15,11,10,6,7,8,9,12,13,4,5,3,1,2/E:(7,8)(9,10)/CRV:12.3,15.1/rA:41OOO1NNCCCCCCCC3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s5s6;s5s7;s4;s10;s1s11;s2s3s5;s1;s2;s14;s15;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000232658 EM64L-G09RevD.01 20-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C12H24N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 220.13999999999993 0 1 AuxInfo=1/0/N:16,17,14,15,11,10,6,7,8,9,12,13,4,5,3,1,2/E:(7,8)(9,10)/CRV:12.3,15.1/rA:41OOO1NNCCCCCCCC3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s5s6;s5s7;s4;s10;s1s11;s2s3s5;s1;s2;s14;s15;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21527.inp" -scrdir="/scratch/" chk=000232658-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 000232658 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 16 16 16 14 14 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 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 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 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| 0.000240 0.000041 0.062855 0.019549 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.185867e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1230.2654202132 218 504 218 67 67 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 0 220.13999999999993 AuxInfo=1/0/N:16,17,14,15,11,10,6,7,8,9,12,13,4,5,3,1,2/E:(7,8)(9,10)/CRV:12.3,15.1/rA:41OOO1NNCCCCCCCC3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s5s6;s5s7;s4;s10;s1s11;s2s3s5;s1;s2;s14;s15;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.289087 0.000000 9.870603 2.356526 0.000000 4.944454 4.906880 4.984452 0.000000 7.656037 2.304051 2.347670 2.871630 0.000000 6.208856 4.648106 4.056567 1.486735 2.468534 0.000000 5.354888 3.960627 4.693059 1.485682 2.474852 2.439565 0.000000 7.403161 3.692382 2.856647 2.488645 1.475291 1.539395 2.906656 0.000000 6.695659 2.743318 3.709402 2.491025 1.475577 2.903573 1.541624 2.486761 0.000000 3.803268 6.215136 6.284590 1.484588 4.288467 2.456039 2.479174 3.816224 3.834753 0.000000 2.418359 7.027917 7.462606 2.528051 5.269351 3.838869 3.072984 4.999794 4.433342 1.542697 0.000000 1.465844 8.474099 8.794981 3.868015 6.691654 4.972267 4.523975 6.288034 5.938679 2.542976 1.532772 0.000000 8.945021 1.412717 1.263418 4.190607 1.378066 3.594157 3.645243 2.470677 2.533593 5.545963 6.570278 7.974219 0.000000 1.469878 10.690583 11.190086 6.251210 9.027650 7.409046 6.744697 8.689262 8.125647 4.979969 3.761637 2.441711 10.310984 0.000000 10.716062 1.489244 2.751728 6.331282 3.660133 5.928261 5.396564 4.914948 4.231946 7.605470 8.467560 9.887302 2.447434 12.102708 0.000000 2.419120 11.547528 12.260620 7.353284 10.018289 8.625030 7.674360 9.804296 8.969966 6.213937 4.828973 3.757331 11.297612 1.528474 12.960461 0.000000 11.007440 2.492661 3.308074 6.757434 4.370704 6.270160 5.815701 5.522170 4.975238 7.855131 8.805753 10.116090 3.206701 12.321809 1.531644 13.240468 0.000000 6.252214 5.648317 4.764859 2.117167 3.417191 1.105950 3.392307 2.168655 3.898353 2.646037 4.032934 4.940605 4.491486 7.333676 6.887017 8.623243 7.235072 0.000000 6.557294 4.619915 3.974061 2.166688 2.779043 1.120486 2.739624 2.178274 3.329197 2.779711 4.257797 5.262132 3.619032 7.688310 5.764495 8.956914 5.831427 1.800374 0.000000 5.700248 3.903237 4.662948 2.161165 2.795131 2.738491 1.121282 3.341139 2.183679 2.790313 3.534276 4.806094 3.684397 7.004278 5.200691 7.985431 5.326324 3.744174 2.560352 0.000000 4.710010 4.641061 5.675712 2.122527 3.414760 3.395405 1.103583 3.895062 2.161450 2.698683 2.685334 4.148000 4.550326 6.143892 6.070394 6.913611 6.534810 4.221183 3.751689 1.799516 0.000000 8.338536 3.908279 2.373930 3.449849 2.099640 2.193709 3.881326 1.101661 3.410943 4.639731 5.945180 7.144052 2.516383 9.570538 4.876873 10.749654 5.377078 2.557619 2.478086 4.117489 4.920923 0.000000 7.410916 4.259960 3.523209 2.769463 2.118140 2.172023 3.344044 1.108679 2.798746 4.101041 5.087974 6.387095 3.134338 8.707776 5.505120 9.756877 6.322154 2.459859 3.091540 4.047581 4.144372 1.799065 0.000000 6.656377 3.407940 4.286230 2.773027 2.116591 3.345018 2.169612 2.797090 1.109035 4.121267 4.494915 6.021935 3.185411 8.108639 4.859866 8.861261 5.815857 4.153939 4.040607 3.092627 2.445020 3.788111 2.653566 0.000000 7.245909 2.248045 3.896104 3.445082 2.108162 3.874708 2.187343 3.415380 1.099160 4.655202 5.118881 6.607545 2.633788 8.681217 3.656349 9.426554 4.398834 4.920208 4.100486 2.476220 2.538603 4.197765 3.793843 1.796813 0.000000 4.124777 6.282260 6.369379 2.163814 4.570747 2.796140 2.757010 4.232244 4.206102 1.122720 2.188730 2.837195 5.675285 5.166895 7.578276 6.450964 7.607944 3.100132 2.652759 2.596601 3.055428 4.921948 4.757477 4.734463 4.874052 0.000000 4.081928 6.901446 6.629589 2.095958 4.800829 2.582215 3.405424 3.996923 4.586696 1.108572 2.170942 2.703127 6.053340 5.071179 8.268769 6.412114 8.532154 2.284583 2.991656 3.748598 3.720588 4.685274 4.168385 4.774323 5.512624 1.790582 0.000000 2.687559 7.126710 7.562506 2.695780 5.297880 4.040819 3.316185 4.979362 4.408509 2.172986 1.105074 2.167574 6.652990 4.056643 8.605713 4.948105 9.125161 4.158282 4.704466 4.057515 2.855341 5.982513 4.827111 4.195078 5.160037 3.098190 2.565384 0.000000 2.574056 6.755009 7.519721 2.893861 5.295073 4.291755 2.873021 5.330453 4.253475 2.201147 1.105569 2.145251 6.515540 3.971070 8.164188 4.823774 8.461808 4.722272 4.585669 3.206942 2.193830 6.312968 5.509524 4.399836 4.724035 2.509597 3.098478 1.782525 0.000000 2.123975 8.622293 8.913455 4.205795 6.941108 5.155892 4.765656 6.576218 6.272607 2.769517 2.192552 1.115438 8.137938 2.706541 9.968767 4.096837 10.027462 5.166322 5.207810 4.788031 4.491616 7.347823 6.847004 6.538190 6.872643 2.604455 2.971782 3.101006 2.544512 0.000000 2.124474 8.978572 9.046116 4.146785 7.017417 5.059692 5.092621 6.388922 6.422083 2.839530 2.190961 1.114677 8.328489 2.699045 10.401381 4.092597 10.673526 4.783069 5.437858 5.457955 4.860570 7.175573 6.389105 6.426657 7.212990 3.283836 2.543960 2.499479 3.082089 1.801713 0.000000 2.123339 10.842530 11.318391 6.495077 9.247018 7.564526 6.939658 8.931953 8.404015 5.126643 4.097314 2.697895 10.472406 1.113827 12.204367 2.190183 12.284682 7.516617 7.683466 7.023681 6.408907 9.756286 9.080646 8.528309 8.916042 5.071574 5.244189 4.642106 4.222732 2.481716 3.056523 0.000000 2.123243 11.117614 11.414672 6.450096 9.295482 7.493514 7.159323 8.787625 8.506194 5.160233 4.090844 2.697628 10.611926 1.113697 12.549760 2.189800 12.807835 7.254457 7.836113 7.488315 6.663042 9.620553 8.732925 8.432632 9.170238 5.448189 5.011988 4.256992 4.559499 3.069092 2.473529 1.799583 0.000000 11.327169 2.118189 2.422161 6.720265 3.892858 6.137761 5.974445 4.943487 4.723634 8.059566 9.009133 10.435661 2.563794 12.716254 1.104133 13.621024 2.186430 6.990777 6.039725 5.878549 6.727486 4.718161 5.444405 5.229559 4.338452 8.103388 8.608941 9.079342 8.817993 10.560137 10.854429 12.854014 13.086613 0.000000 11.048781 2.049526 3.750893 6.909483 4.331180 6.694686 5.836938 5.684002 4.608962 8.186761 8.891511 10.342493 3.282314 12.460240 1.102480 13.209375 2.197027 7.686185 6.607272 5.703054 6.347998 5.774217 6.163052 5.113841 3.847868 8.200150 8.923814 8.976366 8.490400 10.468210 10.919155 12.599084 12.964931 1.809311 0.000000 2.670664 11.557659 12.283689 7.382497 9.993431 8.692570 7.731593 9.764534 8.911229 6.377378 4.926001 4.048092 11.303492 2.174741 12.999391 1.103640 13.404155 8.668013 9.152746 8.186664 6.931957 10.743951 9.596079 8.667003 9.395954 6.790390 6.546708 4.795578 4.980166 4.638232 4.274474 3.106213 2.534723 13.619015 13.210365 0.000000 3.391997 12.597094 13.257154 8.329641 11.042006 9.547188 8.703752 10.776932 10.029722 7.120791 5.807355 4.600993 12.321380 2.178257 14.003485 1.105332 14.240287 9.483898 9.842430 8.971662 7.974872 11.692559 10.738797 9.938700 10.496903 7.298366 7.233820 5.961242 5.850432 4.811059 4.804899 2.536309 2.537310 14.664551 14.270884 1.793950 0.000000 2.669187 11.292618 12.192968 7.419865 9.946578 8.752099 7.527772 9.892097 8.811950 6.349139 4.929634 4.047433 11.171357 2.175018 12.666052 1.103661 12.906321 8.886147 9.022061 7.764743 6.687091 10.863376 9.909768 8.756929 9.147010 6.493066 6.724198 5.136352 4.673579 4.274471 4.633789 2.536945 3.106098 13.394806 12.851233 1.788054 1.793957 0.000000 10.504996 2.729861 4.001248 6.599392 4.537438 6.304706 5.511321 5.770590 4.858132 7.577969 8.419782 9.687872 3.614944 11.794869 2.185118 12.660279 1.104124 7.331498 5.808630 4.900093 6.117128 5.790313 6.609920 5.772974 4.155192 7.245504 8.353608 8.815218 7.963297 9.542956 10.337008 11.710888 12.356834 3.105483 2.552680 12.873158 13.647752 12.256348 0.000000 10.846200 2.798280 2.825575 6.450556 4.159033 5.763750 5.702716 5.085383 5.000459 7.495222 8.593426 9.840292 3.010280 12.116102 2.177523 13.136274 1.102873 6.651875 5.217258 5.157676 6.551017 4.781301 5.978898 5.900576 4.640170 7.196578 8.071940 8.963898 8.359279 9.701103 10.322029 12.039210 12.536258 2.505973 3.106978 13.335788 14.107406 12.870816 1.797717 0.000000 12.093375 3.445456 4.106859 7.859614 5.414643 7.335959 6.915224 6.536633 6.037204 8.956961 9.907137 11.211942 4.181032 13.403413 2.172426 14.307738 1.106295 8.274717 6.879661 6.418037 7.611044 6.309507 7.306984 6.831367 5.419286 8.689346 9.623996 10.224937 9.544416 11.103934 11.775136 13.349037 13.902534 2.549480 2.538986 14.477502 15.305888 13.948153 1.790841 1.789942 0.000000 C12H24N2O3 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 0 220.13999999999993 AuxInfo=1/0/N:16,17,14,15,11,10,6,7,8,9,12,13,4,5,3,1,2/E:(7,8)(9,10)/CRV:12.3,15.1/rA:41OOO1NNCCCCCCCC3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s5s6;s5s7;s4;s10;s1s11;s2s3s5;s1;s2;s14;s15;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3013447 0.1195286 0.1140629 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= 11325 NPrTT= 56374 LenC2= 9192 LenP2D= 28931. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 2.48D-03 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 205 205 205 205 205 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -805.429331814538 -805.391870792808 0.037461021730 -805.654580095114 -0.262709302306 -805.575726121019 0.078853974095 -805.754770906386 -0.179044785367 -805.794273123493 -0.039502217106 -805.794694264384 -0.000421140892 -805.794842952596 -0.000148688212 -805.794857743005 -0.000014790410 -805.794751922054 0.000105820952 -805.794751433472 0.000000488581 -805.794752276686 -0.000000843214 -805.794752279525 -0.000000002839 -805.794752303115 -0.000000023590 -805.794752304994 -0.000000001879 -805.794752305041 -0.000000000047 -805.794752305045 -0.000000000004 -805.794752305 17 8.018526073240e+02 -4.340892800826e+03 1.502980020984e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=290340064. IVT= 164188 IEndB= 164188 NGot= 939524096 MDV= 654435653 LenX= 654435653 LenY= 654387688 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= 23871 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= 939523464 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=290187923. 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= 23871 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= 1.01D-14 1.00D-09 XBig12= 1.79D+02 4.93D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.01D-14 1.00D-09 XBig12= 5.54D+01 2.14D+00. 123 vectors produced by pass 2 Test12= 1.01D-14 1.00D-09 XBig12= 9.50D-02 2.45D-02. 123 vectors produced by pass 3 Test12= 1.01D-14 1.00D-09 XBig12= 2.30D-05 3.40D-04. 56 vectors produced by pass 4 Test12= 1.01D-14 1.00D-09 XBig12= 1.34D-09 4.47D-06. 3 vectors produced by pass 5 Test12= 1.01D-14 1.00D-09 XBig12= 6.06D-14 2.04D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 551 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 158.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 211.907 -3.151 141.970 4.675 3.325 121.449 272.987 3.923 240.208 14.179 11.200 202.396 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2426S 2017-12-20T00:51:24.000+01:00 -18.78670 -18.75526 -18.72997 -14.02713 -13.99398 -10.02964 -9.94621 -9.94071 -9.94027 -9.92955 -9.92816 -9.92388 -9.92355 -9.92251 -9.89212 -9.88473 -9.88409 -0.99138 -0.92490 -0.90965 -0.87035 -0.83207 -0.71569 -0.70151 -0.69127 -0.67597 -0.64785 -0.59706 -0.59207 -0.56861 -0.54245 -0.53554 -0.52333 -0.48512 -0.47110 -0.44032 -0.43562 -0.42616 -0.42000 -0.41799 -0.41326 -0.40480 -0.40265 -0.38978 -0.38003 -0.37412 -0.36669 -0.35536 -0.34875 -0.34151 -0.33609 -0.32958 -0.32333 -0.32053 -0.31794 -0.31468 -0.31133 -0.30263 -0.29741 -0.28824 -0.28122 -0.26124 -0.23624 -0.21439 -0.20055 -0.19959 -0.17005 0.00564 0.05461 0.05870 0.07633 0.08135 0.08696 0.09336 0.09923 0.10372 0.10776 0.11001 0.11630 0.11967 0.13268 0.13391 0.14095 0.14588 0.14819 0.15315 0.15809 0.16467 0.16872 0.16935 0.17348 0.17543 0.17847 0.18428 0.18497 0.19006 0.19166 0.19403 0.20053 0.20251 0.20466 0.20579 0.21123 0.22074 0.22542 0.22814 0.24560 0.25616 0.26152 0.26452 0.27101 0.27209 0.27860 0.28458 0.28572 0.29222 0.30705 0.30868 0.31141 0.32335 0.33235 0.33824 0.34254 0.34972 0.35363 0.35939 0.36562 0.37675 0.38489 0.40196 0.40545 0.42120 0.44746 0.45070 0.45881 0.46722 0.47109 0.47914 0.48502 0.50081 0.51649 0.52429 0.53636 0.55878 0.59411 0.64325 0.68542 0.69919 0.71100 0.76192 0.80035 0.80831 0.80931 0.82101 0.82832 0.85436 0.85710 0.85862 0.86403 0.87338 0.89054 0.89602 0.91396 0.93229 0.93957 0.95353 0.96872 0.97700 0.98378 0.99230 1.00078 1.01395 1.03567 1.05103 1.05437 1.07958 1.08400 1.08801 1.09441 1.09877 1.10623 1.12449 1.13302 1.15063 1.16493 1.17501 1.18966 1.19907 1.21229 1.22368 1.25577 1.27330 1.28543 1.33585 1.38402 1.47708 1.50075 1.56454 1.69346 1.74152 1.75582 22.37181 22.47562 22.49932 22.51342 22.53767 22.56773 22.59491 22.61675 22.62218 22.63110 22.66339 22.67216 31.50485 31.54464 41.53057 41.54031 41.56616 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 O O O N N 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 H H H H -0.270897 -0.316720 -0.311875 -0.077170 -0.141818 -0.350207 -0.334526 -0.391889 -0.400409 -0.334283 -0.418502 -0.263922 0.310473 -0.204881 -0.247090 -0.677405 -0.666156 0.213375 0.189105 0.183282 0.218723 0.251312 0.221870 0.217961 0.253664 0.173744 0.200584 0.229321 0.219181 0.180156 0.183507 0.183659 0.184923 0.234891 0.214967 0.228722 0.201354 0.227749 0.220254 0.252511 0.212458 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 O O O N N C C C C C C C C C C C C -0.270897 -0.316720 -0.311875 -0.077170 -0.141818 0.052273 0.067479 0.081293 0.071217 0.040046 0.030000 0.099742 0.310473 0.163701 0.202768 -0.019580 0.019067 0.00000 -9.90288485e-01 -2.69472090e-01 5.47941030e-01 2.11906653e+02 -3.15126919e+00 1.41970120e+02 4.67504606e+00 3.32535414e+00 1.21449263e+02 -14.3295 -1.9555 -0.0005 0.0004 0.0007 4.8178 17.6893 26.9607 39.3616 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 17.4266 26.5770 39.1327 44.9248 58.3222 72.2169 93.3041 99.9896 109.5022 126.5751 133.5546 168.3836 195.7651 207.0772 219.8581 235.4110 263.0315 303.5590 311.2825 320.4849 351.4709 396.0034 415.3763 452.8226 468.3767 491.8234 511.9596 572.4636 627.6782 691.4021 736.1271 760.6137 774.5922 807.8118 814.5607 837.0667 841.5903 845.0116 879.1720 942.3887 970.5831 987.7666 1009.3078 1026.7768 1051.3100 1061.6315 1068.5629 1070.4013 1076.0924 1089.1604 1096.0935 1117.7573 1124.2292 1136.1229 1143.2717 1153.4041 1155.4203 1185.4470 1199.7736 1210.9016 1230.2486 1250.0447 1267.3959 1273.3006 1280.7663 1283.9366 1285.8147 1300.9465 1332.5562 1341.7578 1348.5459 1351.5794 1366.6222 1369.8019 1386.9402 1389.7007 1394.4917 1408.3256 1411.7383 1454.5000 1456.2877 1458.9287 1461.0934 1462.0909 1463.7920 1468.6739 1470.8294 1474.6197 1481.3176 1485.6788 1488.4213 1497.2936 1641.2485 2827.5223 2844.3420 2860.5102 2897.7949 2915.1417 2944.7034 2958.5853 2978.3373 2981.0370 2989.1668 2993.6554 2995.9407 3009.2418 3026.6810 3032.2624 3056.9158 3075.7839 3083.2418 3089.3344 3091.3211 3095.5920 3100.3663 3114.9873 3119.0828 3.8538 2.2393 2.5425 4.0277 2.5316 3.7180 3.2649 2.0852 5.8085 3.1224 3.3449 2.5435 4.3417 2.3663 1.4170 1.1723 1.8379 2.6190 2.6102 3.0494 4.7087 2.2070 3.0445 3.0251 2.9982 3.1939 4.3289 3.7841 2.2489 11.1688 3.2323 3.2166 1.1238 1.3224 1.0860 3.0498 1.5826 2.8931 1.2330 2.2790 2.6520 3.2365 2.7980 2.9727 1.9184 2.9882 3.3948 2.5142 4.0452 2.1709 2.1221 2.1553 1.9865 2.0156 2.1121 1.6672 2.3399 1.3521 1.0992 2.1748 1.7611 1.1459 1.3316 1.4174 1.2888 1.1830 1.1503 1.3819 1.2797 1.2523 1.3213 1.2541 1.4101 1.3511 1.2379 1.2418 1.4712 1.4770 2.4471 1.0825 1.1077 1.0410 1.0794 1.0502 1.0975 1.0999 1.0795 1.0840 1.0620 1.0536 1.0839 1.0832 9.0712 1.0710 1.0713 1.0694 1.0546 1.0548 1.1053 1.1066 1.0684 1.0685 1.0360 1.0358 1.0848 1.0612 1.0591 1.0892 1.0885 1.1035 1.0981 1.1028 1.0991 1.0952 1.1009 1.1055 1.0932 0.0007 0.0009 0.0023 0.0048 0.0051 0.0114 0.0167 0.0123 0.0410 0.0295 0.0352 0.0425 0.0980 0.0598 0.0404 0.0383 0.0749 0.1422 0.1490 0.1845 0.3427 0.2039 0.3095 0.3655 0.3875 0.4552 0.6685 0.7306 0.5220 3.1457 1.0320 1.0964 0.3973 0.5084 0.4246 1.2590 0.6604 1.2171 0.5615 1.1925 1.4719 1.8605 1.6793 1.8465 1.2492 1.9843 2.2838 1.6973 2.7599 1.5173 1.5021 1.5865 1.4793 1.5328 1.6265 1.3068 1.8405 1.1195 0.9323 1.8788 1.5704 1.0550 1.2603 1.3539 1.2456 1.1490 1.1205 1.3780 1.3389 1.3283 1.4157 1.3498 1.5517 1.4937 1.4030 1.4130 1.6856 1.7259 2.8735 1.3493 1.3841 1.3055 1.3577 1.3227 1.3855 1.3978 1.3759 1.3887 1.3730 1.3702 1.4147 1.4308 14.3968 5.0449 5.1064 5.1554 5.2179 5.2812 5.6468 5.7070 5.5837 5.5945 5.4539 5.4693 5.7366 5.6619 5.7161 5.9007 5.9929 6.1508 6.1506 6.2014 6.1882 6.1832 6.2348 6.3203 6.2661 0.2111 1.9620 1.4388 0.7409 0.1763 4.5302 2.2612 0.2492 0.4056 0.4790 5.8783 0.7740 1.8216 2.1385 2.8643 0.7352 1.9750 4.8406 3.7632 12.9378 16.0834 1.7438 2.2053 8.6119 0.8213 2.4587 7.9899 5.0021 1.7474 17.3158 13.8355 8.7796 5.8553 3.2980 4.6595 8.0091 0.9407 4.4806 1.2367 13.7180 5.0980 88.6721 35.0338 41.4795 37.2508 126.6991 42.0595 9.3825 100.2979 69.3357 21.7575 49.6570 9.6799 21.2410 31.3389 43.7730 26.4232 1.9270 9.7368 114.2349 167.5110 0.4752 10.6617 30.9131 9.8992 3.2199 1.5576 25.2056 10.8197 17.6876 36.6641 11.2271 3.2222 8.9812 30.9235 23.4742 17.6304 4.0011 115.9111 11.9733 46.1996 11.0134 21.3185 19.4864 4.2478 9.3068 1.4560 7.4710 8.1177 18.0593 0.7467 6.8806 435.3009 56.7263 53.8475 147.4003 39.5846 116.2997 66.8364 58.5810 14.4614 81.1748 20.7404 26.2276 15.9818 29.1072 42.9623 51.9842 38.9743 40.5349 38.8213 6.3933 37.9323 5.6238 38.7128 34.2230 4.8079 8 8 8 7 7 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 1 1 1 1 -0.04 0.04 -0.03 0.03 -0.01 0.01 0.01 0.03 -0.12 -0.01 -0.07 0.08 -0.02 -0.06 0.05 -0.02 -0.03 0.02 0.00 -0.07 0.15 -0.03 -0.06 0.00 -0.01 -0.10 0.13 -0.02 -0.05 0.06 -0.02 -0.04 0.05 -0.03 -0.02 0.03 0.01 -0.01 -0.03 -0.05 0.06 -0.06 0.07 0.06 -0.08 -0.06 0.14 -0.15 0.19 0.15 -0.07 -0.03 -0.04 -0.02 -0.01 0.02 0.03 0.02 0.00 0.17 0.00 -0.10 0.20 -0.04 -0.03 -0.04 -0.06 -0.11 -0.01 -0.03 -0.17 0.12 0.00 -0.09 0.18 -0.04 -0.04 0.07 -0.01 -0.04 0.05 -0.01 -0.03 0.05 -0.03 -0.04 0.05 -0.06 -0.07 0.02 0.01 -0.01 0.07 -0.09 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