Gaussian 09 GINC-KIMIK2075 CBGUSER 000114131 EM64L-G09RevD.01 4-Oct-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 242.20999999999987 1 1 AuxInfo=1/0/N:20,19,17,18,15,16,13,14,8,9,6,7,11,12,5,4,10,3,2,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3/rA:38NC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s1s2;s3;s2;s2;s3s6;s3s7;s5;s1;s1;s10;s10;s11;s12;s13;s14;s15s16;s17s18;s4;s4;s5;s5;s6;s7;s8;s9;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15865.inp" -scrdir="/scratch/" chk=000114131.chk nprocshared=4 mem=3GB #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 000114131 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 1 2 2 2 3 3 3 4 4 5 5 5 6 6 7 7 8 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 4 11 12 4 6 7 5 8 9 21 22 10 23 24 8 25 9 26 27 28 13 14 15 29 16 30 17 31 18 32 19 33 19 34 20 35 20 36 37 38 1.5067 1.3768 1.3768 1.5022 1.4037 1.4037 1.5022 1.406 1.406 1.1181 1.1181 1.5092 1.1131 1.1131 1.394 1.0892 1.3939 1.0892 1.0919 1.0919 1.4025 1.4025 1.3967 1.1032 1.3967 1.1032 1.3977 1.0877 1.3977 1.0877 1.3997 1.0992 1.3997 1.0992 1.3985 1.0899 1.3985 1.0899 1.0988 1.0893 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 11 4 4 6 5 5 8 1 1 1 2 2 21 3 3 3 10 10 23 2 2 8 2 2 9 3 3 6 3 3 7 5 5 13 1 1 15 1 1 16 10 10 17 10 10 18 11 11 19 12 12 19 13 13 20 14 14 20 15 15 16 17 17 18 1 1 1 2 2 2 3 3 3 4 4 4 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 19 19 19 20 20 20 11 12 12 6 7 7 8 9 9 2 21 22 21 22 22 10 23 24 23 24 24 8 25 25 9 26 26 6 27 27 7 28 28 13 14 14 15 29 29 16 30 30 17 31 31 18 32 32 19 33 33 19 34 34 20 35 35 20 36 36 16 37 37 18 38 38 119.8425 119.8425 120.2637 120.0834 120.0838 119.83 120.3706 120.3703 119.2577 109.4587 109.4659 109.466 111.5845 111.5849 105.1869 110.4151 110.9532 110.9525 110.2514 110.2516 103.8487 120.0214 120.6455 119.3291 120.0213 120.6453 119.3294 120.4339 119.7339 119.8323 120.4339 119.7333 119.8328 120.06 120.0591 119.8807 120.3696 118.3988 121.2313 120.3696 118.3987 121.2313 119.9086 120.3535 119.734 119.9086 120.3532 119.7344 119.9854 119.4228 120.5916 119.9853 119.4228 120.5917 120.2305 119.8512 119.9166 120.2306 119.8515 119.9163 119.0219 120.489 120.4891 119.8408 120.0786 120.0784 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 12 12 12 4 4 12 12 4 4 11 11 6 6 6 7 7 7 4 4 7 7 4 4 6 6 8 8 8 9 9 9 5 5 9 9 5 5 8 8 3 3 23 23 24 24 2 2 25 25 2 2 26 26 5 5 14 14 5 5 13 13 1 1 29 29 1 1 30 30 10 10 31 31 10 10 32 32 11 11 33 33 12 12 34 34 13 13 35 35 14 14 36 36 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 6 6 6 6 7 7 7 7 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 4 4 4 4 4 4 11 11 11 11 12 12 12 12 4 4 4 4 4 4 6 6 6 6 7 7 7 7 5 5 5 5 5 5 8 8 8 8 9 9 9 9 10 10 10 10 10 10 8 8 8 8 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 2 21 22 2 21 22 15 29 15 29 16 30 16 30 1 21 22 1 21 22 8 25 8 25 9 26 9 26 10 23 24 10 23 24 6 27 6 27 7 28 7 28 13 14 13 14 13 14 3 27 3 27 3 28 3 28 17 31 17 31 18 32 18 32 19 33 19 33 19 34 19 34 20 35 20 35 20 36 20 36 16 37 16 37 15 37 15 37 18 38 18 38 17 38 17 38 88.711 -33.8834 -148.6941 -88.6892 148.7164 33.9056 -178.1654 1.6322 -0.7763 179.0213 178.1651 -1.6322 0.7759 -179.0214 -90.3089 31.014 148.3679 90.3029 -148.3741 -31.0203 -179.8445 -0.5729 -0.4548 178.8169 179.8447 0.5738 0.4549 -178.8159 89.8042 -32.7444 -147.6474 -89.7681 147.6833 32.7804 -179.3983 0.5878 0.1787 -179.8352 179.3985 -0.5878 -0.1786 179.8352 90.0919 -90.1023 -146.9494 32.8563 -32.8661 146.9396 0.1376 -179.8486 -179.1437 0.8702 -0.1378 179.8484 179.1426 -0.8712 179.6202 0.3373 -0.1859 -179.4688 -179.6201 -0.3367 0.186 179.4694 0.3836 -179.7855 -179.4082 0.4227 -0.383 179.7859 179.4085 -0.4226 0.1367 -179.3901 179.424 -0.1027 -0.1368 179.3902 -179.4248 0.1023 0.0062 179.9217 -179.8227 0.0929 -0.0065 -179.9221 179.8226 -0.093 -0.087 -179.5402 179.4395 -0.0137 0.0871 179.5403 -179.4396 0.0135 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 212 228 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 38 38 38 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= 12246 NPrTT= 62602 LenC2= 10738 LenP2D= 34420. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 6.91D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 212 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00281 0.00644 0.00737 0.00737 0.01390 0.01474 0.01499 0.01554 0.02025 0.02040 0.02062 0.02066 0.02069 0.02071 0.02085 0.02087 0.02091 0.02095 0.02098 0.02099 0.02102 0.02104 0.02110 0.02112 0.02113 0.02113 0.02114 0.02115 0.02117 0.02122 0.02178 0.04981 0.05003 0.05599 0.06447 0.08206 0.09922 0.13134 0.13239 0.15833 0.15969 0.15993 0.15996 0.15997 0.15998 0.15998 0.15999 0.15999 0.16000 0.16000 0.16000 0.16015 0.16081 0.19242 0.21906 0.22000 0.22000 0.22000 0.22002 0.22159 0.22357 0.23022 0.23541 0.24063 0.24720 0.24955 0.24996 0.24998 0.25000 0.31578 0.31719 0.31757 0.32160 0.32258 0.32277 0.33327 0.33383 0.33766 0.33773 0.33831 0.33931 0.34593 0.34612 0.34819 0.34837 0.34894 0.34900 0.34978 0.35080 0.35158 0.41333 0.41608 0.41637 0.41743 0.42055 0.42995 0.44811 0.45042 0.45362 0.45625 0.45778 0.45895 0.45899 0.46113 0.46620 0.48141 0.48963 0.49317 RFO step: Lambda=-2.48310730D-07. 1 2 0.00075764 0.00000020 0.00000054 0.00000053 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 2.89483 2.59569 2.59570 2.86467 2.67938 2.67938 2.88540 2.68299 2.68299 2.08381 2.08380 2.89831 2.08814 2.08815 2.66320 2.07486 2.66320 2.07486 2.07040 2.07040 2.67947 2.67947 2.64987 2.06287 2.64987 2.06287 2.67041 2.07396 2.67041 2.07396 2.67301 2.06418 2.67301 2.06418 2.67233 2.07032 2.67233 2.07032 2.06657 2.06981 2.08675 2.08675 2.10814 2.10300 2.10298 2.07720 2.10998 2.10997 2.06311 1.95183 1.85349 1.85350 1.95366 1.95365 1.89189 1.95617 1.90792 1.90793 1.90967 1.90966 1.87051 2.10048 2.09928 2.08308 2.10048 2.09927 2.08309 2.11245 2.08380 2.08684 2.11245 2.08380 2.08684 2.10522 2.10521 2.07267 2.10557 2.03611 2.14151 2.10557 2.03611 2.14151 2.10671 2.08974 2.08655 2.10671 2.08973 2.08655 2.08399 2.07969 2.11950 2.08400 2.07969 2.11950 2.09638 2.09252 2.09418 2.09638 2.09252 2.09419 2.07911 2.10204 2.10204 2.08750 2.09779 2.09779 1.54120 -0.59463 -2.60617 -1.54118 2.60617 0.59464 -3.08377 0.05622 -0.00213 3.13786 3.08377 -0.05622 0.00213 -3.13785 -1.57019 0.50730 2.63550 1.57043 -2.63526 -0.50706 3.12489 -0.04531 -0.01575 3.09723 -3.12490 0.04530 0.01574 -3.09724 1.56241 -0.55795 -2.60043 -1.56188 2.60095 0.55847 -3.11063 0.04534 0.01411 -3.11311 3.11063 -0.04532 -0.01411 3.11312 1.56413 -1.56382 -2.59969 0.55554 -0.55522 2.60001 0.00075 3.12794 -3.11250 0.01469 -0.00074 -3.12795 3.11251 -0.01470 -3.12479 0.03811 0.00341 -3.11687 3.12479 -0.03810 -0.00341 3.11689 0.00166 -3.13786 -3.13823 0.00544 -0.00166 3.13786 3.13823 -0.00544 0.00081 -3.12600 3.12113 -0.00568 -0.00081 3.12600 -3.12115 0.00566 -0.00119 -3.14136 3.13828 -0.00189 0.00119 3.14136 -3.13828 0.00189 -0.00507 -3.13117 3.12172 -0.00437 0.00507 3.13117 -3.12173 0.00437 0.00015 -0.00005 -0.00005 -0.00004 0.00002 0.00002 -0.00003 0.00001 0.00001 0.00002 0.00002 0.00001 0.00003 0.00003 0.00003 0.00000 0.00003 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00002 -0.00001 0.00002 -0.00001 0.00003 -0.00002 0.00003 -0.00002 0.00002 0.00000 0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00003 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00003 -0.00004 -0.00004 0.00004 0.00004 -0.00004 -0.00005 0.00003 0.00003 0.00002 0.00002 -0.00007 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00003 -0.00003 0.00000 0.00003 -0.00003 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00005 -0.00001 -0.00005 0.00003 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 0.00003 -0.00003 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00091 -0.00005 -0.00005 0.00007 0.00005 0.00005 0.00016 -0.00001 -0.00001 0.00003 0.00003 0.00018 0.00001 0.00001 0.00008 -0.00006 0.00008 -0.00006 -0.00005 -0.00005 0.00004 0.00004 0.00008 0.00000 0.00008 0.00000 0.00008 -0.00010 0.00008 -0.00010 -0.00005 0.00004 -0.00005 0.00004 -0.00003 -0.00002 -0.00003 -0.00002 0.00003 -0.00003 -0.00005 -0.00004 0.00009 0.00011 0.00011 -0.00022 0.00002 0.00002 -0.00004 -0.00017 -0.00038 -0.00038 0.00057 0.00057 -0.00031 -0.00024 0.00018 0.00018 0.00022 0.00022 -0.00058 0.00013 -0.00015 0.00002 0.00013 -0.00015 0.00002 0.00000 -0.00007 0.00007 0.00000 -0.00007 0.00007 0.00004 0.00004 -0.00007 -0.00007 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0.00003 0.00008 0.00000 -0.00010 -0.00003 -0.00008 0.00000 0.00027 -0.00013 -0.00013 -0.00048 0.00003 0.00003 -0.00024 0.00005 0.00005 0.00003 0.00003 -0.00015 0.00011 0.00011 -0.00006 0.00006 -0.00006 0.00006 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00003 0.00000 -0.00003 -0.00002 0.00004 -0.00002 0.00004 0.00010 -0.00003 0.00010 -0.00003 0.00005 0.00003 0.00005 0.00003 -0.00004 0.00002 -0.00003 -0.00003 0.00011 -0.00007 -0.00007 0.00014 -0.00005 -0.00005 0.00010 0.00022 -0.00018 -0.00018 0.00016 0.00016 -0.00021 0.00009 0.00011 0.00011 0.00002 0.00002 -0.00036 -0.00008 0.00006 0.00002 -0.00008 0.00006 0.00002 -0.00005 0.00003 0.00001 -0.00005 0.00003 0.00001 -0.00008 -0.00007 0.00015 -0.00001 0.00010 -0.00009 -0.00001 0.00010 -0.00009 -0.00008 0.00007 0.00001 -0.00008 0.00007 0.00001 -0.00003 -0.00003 0.00006 -0.00003 -0.00003 0.00006 -0.00001 -0.00003 0.00004 -0.00001 -0.00003 0.00004 -0.00003 0.00001 0.00001 0.00004 -0.00002 -0.00002 0.00048 0.00027 0.00069 -0.00049 -0.00069 -0.00028 -0.00017 -0.00055 0.00080 0.00042 0.00017 0.00055 -0.00080 -0.00042 -0.00018 -0.00016 -0.00021 0.00018 0.00021 0.00015 0.00010 0.00025 -0.00026 -0.00011 -0.00010 -0.00025 0.00026 0.00011 0.00013 -0.00002 0.00029 -0.00007 -0.00023 0.00008 -0.00020 -0.00013 0.00000 0.00007 0.00020 0.00013 0.00001 -0.00007 0.00004 0.00004 0.00025 0.00025 -0.00017 -0.00017 0.00014 0.00006 -0.00002 -0.00009 -0.00014 -0.00006 0.00001 0.00009 -0.00003 0.00002 -0.00003 0.00001 0.00003 -0.00001 0.00003 -0.00001 -0.00044 -0.00036 -0.00004 0.00003 0.00044 0.00036 0.00004 -0.00003 0.00003 0.00003 -0.00001 -0.00001 -0.00003 -0.00003 0.00001 0.00001 0.00008 0.00027 0.00001 0.00020 -0.00008 -0.00027 -0.00001 -0.00020 -0.00003 0.00013 -0.00003 0.00013 0.00003 -0.00013 0.00003 -0.00013 0.00118 -0.00018 -0.00018 -0.00041 0.00008 0.00008 -0.00007 0.00004 0.00004 0.00006 0.00006 0.00003 0.00012 0.00011 0.00002 0.00000 0.00002 0.00000 -0.00004 -0.00004 0.00003 0.00003 0.00008 -0.00003 0.00008 -0.00003 0.00006 -0.00005 0.00006 -0.00005 0.00005 0.00001 0.00005 0.00001 0.00002 0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00008 -0.00007 0.00020 0.00004 0.00004 -0.00008 -0.00003 -0.00003 0.00006 0.00005 -0.00057 -0.00057 0.00073 0.00073 -0.00053 -0.00016 0.00029 0.00029 0.00024 0.00024 -0.00095 0.00006 -0.00009 0.00004 0.00006 -0.00009 0.00004 -0.00005 -0.00003 0.00008 -0.00005 -0.00003 0.00008 -0.00004 -0.00004 0.00008 -0.00008 0.00029 -0.00021 -0.00008 0.00029 -0.00021 -0.00006 0.00006 0.00001 -0.00006 0.00006 0.00001 -0.00001 0.00007 -0.00006 -0.00001 0.00007 -0.00006 0.00003 0.00001 -0.00004 0.00003 0.00001 -0.00004 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00049 -0.00007 0.00105 -0.00050 -0.00106 0.00006 -0.00023 -0.00068 0.00077 0.00032 0.00023 0.00068 -0.00077 -0.00032 -0.00021 -0.00040 -0.00002 0.00021 0.00002 0.00040 0.00018 0.00040 -0.00024 -0.00002 -0.00018 -0.00040 0.00024 0.00002 0.00014 -0.00027 0.00054 -0.00007 -0.00047 0.00033 -0.00033 -0.00037 -0.00013 -0.00017 0.00033 0.00037 0.00013 0.00018 0.00011 -0.00001 0.00055 0.00043 -0.00032 -0.00044 0.00019 0.00023 -0.00003 0.00001 -0.00019 -0.00023 0.00003 -0.00001 -0.00014 -0.00023 -0.00002 -0.00012 0.00014 0.00024 0.00002 0.00012 -0.00044 -0.00037 0.00004 0.00011 0.00044 0.00037 -0.00004 -0.00011 -0.00003 0.00000 0.00007 0.00010 0.00003 0.00000 -0.00007 -0.00010 0.00012 0.00024 0.00004 0.00017 -0.00012 -0.00024 -0.00004 -0.00017 0.00008 0.00016 0.00005 0.00013 -0.00008 -0.00016 -0.00005 -0.00013 2.89601 2.59551 2.59552 2.86426 2.67946 2.67946 2.88533 2.68302 2.68302 2.08387 2.08387 2.89834 2.08826 2.08826 2.66322 2.07485 2.66322 2.07485 2.07036 2.07036 2.67950 2.67950 2.64996 2.06284 2.64995 2.06284 2.67047 2.07391 2.67047 2.07391 2.67306 2.06419 2.67306 2.06419 2.67235 2.07033 2.67236 2.07034 2.06656 2.06980 2.08668 2.08668 2.10834 2.10303 2.10302 2.07713 2.10996 2.10994 2.06317 1.95188 1.85293 1.85293 1.95439 1.95438 1.89136 1.95601 1.90822 1.90822 1.90991 1.90990 1.86957 2.10053 2.09919 2.08312 2.10053 2.09918 2.08313 2.11241 2.08377 2.08692 2.11240 2.08377 2.08692 2.10518 2.10518 2.07275 2.10549 2.03640 2.14130 2.10549 2.03640 2.14130 2.10664 2.08980 2.08655 2.10664 2.08979 2.08656 2.08398 2.07976 2.11944 2.08399 2.07976 2.11944 2.09641 2.09253 2.09415 2.09641 2.09253 2.09415 2.07909 2.10205 2.10205 2.08750 2.09779 2.09779 1.54169 -0.59470 -2.60512 -1.54168 2.60511 0.59469 -3.08400 0.05554 -0.00136 3.13818 3.08400 -0.05554 0.00136 -3.13817 -1.57040 0.50690 2.63548 1.57064 -2.63523 -0.50666 3.12507 -0.04491 -0.01599 3.09722 -3.12507 0.04490 0.01598 -3.09723 1.56255 -0.55822 -2.59989 -1.56194 2.60047 0.55881 -3.11096 0.04497 0.01397 -3.11328 3.11096 -0.04495 -0.01398 3.11330 1.56424 -1.56383 -2.59915 0.55597 -0.55554 2.59957 0.00094 3.12817 -3.11252 0.01471 -0.00093 -3.12818 3.11254 -0.01471 -3.12493 0.03788 0.00339 -3.11699 3.12493 -0.03786 -0.00339 3.11700 0.00122 -3.13823 -3.13819 0.00554 -0.00122 3.13823 3.13819 -0.00555 0.00078 -3.12599 3.12120 -0.00558 -0.00079 3.12599 -3.12122 0.00556 -0.00108 -3.14111 3.13832 -0.00172 0.00108 3.14111 -3.13832 0.00172 -0.00499 -3.13101 3.12177 -0.00424 0.00499 3.13101 -3.12177 0.00424 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000155 0.000021 0.004660 0.000758 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.067257e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 1 2 2 2 3 3 3 4 4 5 5 5 6 6 7 7 8 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 4 11 12 4 6 7 5 8 9 21 22 10 23 24 8 25 9 26 27 28 13 14 15 29 16 30 17 31 18 32 19 33 19 34 20 35 20 36 37 38 1.5319 1.3736 1.3736 1.5159 1.4179 1.4179 1.5269 1.4198 1.4198 1.1027 1.1027 1.5337 1.105 1.105 1.4093 1.098 1.4093 1.098 1.0956 1.0956 1.4179 1.4179 1.4023 1.0916 1.4023 1.0916 1.4131 1.0975 1.4131 1.0975 1.4145 1.0923 1.4145 1.0923 1.4141 1.0956 1.4141 1.0956 1.0936 1.0953 -DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 4 4 11 4 4 6 5 5 8 1 1 1 2 2 21 3 3 3 10 10 23 2 2 8 2 2 9 3 3 6 3 3 7 5 5 13 1 1 15 1 1 16 10 10 17 10 10 18 11 11 19 12 12 19 13 13 20 14 14 20 15 15 16 17 17 18 1 1 1 2 2 2 3 3 3 4 4 4 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 19 19 19 20 20 20 11 12 12 6 7 7 8 9 9 2 21 22 21 22 22 10 23 24 23 24 24 8 25 25 9 26 26 6 27 27 7 28 28 13 14 14 15 29 29 16 30 30 17 31 31 18 32 32 19 33 33 19 34 34 20 35 35 20 36 36 16 37 37 18 38 38 119.5621 119.5621 120.7873 120.4928 120.4922 119.0151 120.8931 120.8925 118.2073 111.8317 106.1973 106.1975 111.9365 111.9358 108.3973 112.0802 109.3159 109.3161 109.416 109.4153 107.1726 120.3485 120.2796 119.3518 120.3486 120.2793 119.3521 121.0347 119.3931 119.5671 121.0347 119.3932 119.5671 120.6202 120.6199 118.7555 120.6402 116.6605 122.6993 120.64 116.6606 122.6993 120.7054 119.7331 119.5504 120.7055 119.7329 119.5505 119.4041 119.1575 121.4383 119.4043 119.1575 121.4382 120.1139 119.8927 119.9879 120.1139 119.8927 119.988 119.124 120.4381 120.4379 119.6049 120.1945 120.1946 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-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 11 11 11 12 12 12 4 4 12 12 4 4 11 11 6 6 6 7 7 7 4 4 7 7 4 4 6 6 8 8 8 9 9 9 5 5 9 9 5 5 8 8 3 3 23 23 24 24 2 2 25 25 2 2 26 26 5 5 14 14 5 5 13 13 1 1 29 29 1 1 30 30 10 10 31 31 10 10 32 32 11 11 33 33 12 12 34 34 13 13 35 35 14 14 36 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 6 6 6 6 7 7 7 7 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 4 4 4 4 4 4 11 11 11 11 12 12 12 12 4 4 4 4 4 4 6 6 6 6 7 7 7 7 5 5 5 5 5 5 8 8 8 8 9 9 9 9 10 10 10 10 10 10 8 8 8 8 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 2 21 22 2 21 22 15 29 15 29 16 30 16 30 1 21 22 1 21 22 8 25 8 25 9 26 9 26 10 23 24 10 23 24 6 27 6 27 7 28 7 28 13 14 13 14 13 14 3 27 3 27 3 28 3 28 17 31 17 31 18 32 18 32 19 33 19 33 19 34 19 34 20 35 20 35 20 36 20 36 16 37 16 37 15 37 15 37 18 38 18 38 17 38 17 88.3041 -34.07 -149.3226 -88.3032 149.3228 34.0701 -176.687 3.2211 -0.1223 179.7859 176.687 -3.2209 0.1223 -179.7857 -89.9654 29.0663 151.0032 89.9793 -150.989 -29.0522 179.0431 -2.5961 -0.9023 177.4584 -179.0434 2.5956 0.9021 -177.459 89.5194 -31.9684 -148.9935 -89.4889 149.0232 31.9982 -178.2261 2.5977 0.8083 -178.368 178.2258 -2.5969 -0.8085 178.3687 89.6182 -89.6002 -148.9515 31.8301 -31.8118 148.9697 0.043 179.2178 -178.3329 0.8419 -0.0424 -179.2183 178.3338 -0.8421 -179.0374 2.1837 0.1954 -178.5835 179.0375 -2.1828 -0.1953 178.5844 0.095 -179.7861 -179.8074 0.3114 -0.0951 179.7861 179.8072 -0.3116 0.0464 -179.1064 178.8276 -0.3252 -0.0467 179.1064 -178.8286 0.3245 -0.0684 -179.9865 179.81 -0.1082 0.0684 179.9865 -179.81 0.1082 -0.2903 -179.4026 178.8617 -0.2505 0.2905 179.4027 -178.8618 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 242.20999999999987 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7.071093 3.661269 4.386620 4.881630 5.445303 7.322369 0.000000 1.373583 3.316519 5.671933 2.511897 7.071064 4.386477 3.661417 5.445177 4.881732 7.322155 2.388496 0.000000 7.369388 5.731164 3.387646 7.121723 2.564783 5.517708 4.947643 4.457990 3.731581 1.417915 7.825697 7.443677 0.000000 7.368861 5.730886 3.387482 7.121421 2.564779 4.947660 5.517212 3.731735 4.457496 1.417916 7.443350 7.824820 2.440358 0.000000 2.411701 4.538642 6.653284 3.811721 7.957312 4.857587 5.436739 5.937256 6.418420 7.973608 1.402252 2.791431 8.346904 7.981606 0.000000 2.411699 4.538636 6.653264 3.811719 7.957284 5.436549 4.857778 6.418250 5.937406 7.973406 2.791428 1.402251 7.982106 8.345884 2.439096 0.000000 8.067288 6.746249 4.627928 8.048149 3.867234 6.515844 6.039745 5.526311 4.957762 2.460418 8.396696 8.041079 1.413122 2.821752 8.706621 8.356786 0.000000 8.066808 6.746013 4.627808 8.047883 3.867231 6.039904 6.515291 4.958052 5.525758 2.460418 8.040934 8.395729 2.821753 1.413121 8.356464 8.705497 2.444467 0.000000 2.797217 5.050081 7.102211 4.327807 8.373591 5.640302 5.640511 6.639703 6.639883 8.286008 2.432028 2.432029 8.423671 8.422833 1.414497 1.414497 8.688268 8.687456 0.000000 8.394854 7.202379 5.140700 8.474922 4.380260 6.745710 6.745306 5.738371 5.737904 2.846648 8.497742 8.497258 2.449882 2.449881 8.710270 8.709787 1.414137 1.414137 8.815949 0.000000 2.122497 2.182410 4.897605 1.102703 6.402027 2.713430 3.425360 4.102166 4.602798 7.183682 2.605538 3.325827 7.862104 7.579189 3.988048 4.501924 8.807696 8.555677 4.771645 9.126788 0.000000 2.122499 2.182401 4.897586 1.102702 6.402002 3.425401 2.713351 4.602821 4.102103 7.183518 3.325827 2.605542 7.579202 7.861670 4.501928 3.988051 8.555578 8.807203 4.771648 9.126452 1.788694 0.000000 7.156321 4.871387 2.160693 6.363318 1.104999 4.087010 4.588040 2.699579 3.409088 2.167967 7.506984 7.784813 3.411068 2.701040 8.448893 8.701855 4.590934 4.090183 9.013792 4.865321 6.698743 6.932153 0.000000 7.156460 4.871392 2.160695 6.363322 1.104999 4.587974 4.087091 3.408995 2.699700 2.167959 7.784961 7.507213 2.700955 3.411120 8.702093 8.449203 4.090123 4.590969 9.014104 4.865311 6.932079 6.698726 1.778499 0.000000 3.470489 2.187644 3.450064 2.764458 4.732992 1.097967 3.443370 2.169937 3.915315 5.433370 3.405930 4.691659 6.422438 5.532389 4.622566 5.656852 7.339428 6.573349 5.632941 7.407800 2.513792 3.757119 4.779798 5.531624 0.000000 3.470683 2.187641 3.450065 2.764439 4.732986 3.443367 1.097967 3.915314 2.169939 5.433054 4.691874 3.406220 5.532205 6.421813 5.657154 4.622928 6.572957 7.338670 5.633303 7.407144 3.757034 2.513654 5.531731 4.779923 4.358946 0.000000 5.416541 3.441831 2.177845 4.716434 2.764904 2.170322 3.913274 1.095608 3.431285 3.470473 5.472179 6.348945 4.743744 3.451418 6.468813 7.240819 5.719346 4.701306 7.298625 5.704800 4.799834 5.549779 2.496467 3.734957 2.488160 5.010592 0.000000 5.416669 3.441831 2.177846 4.716426 2.764893 3.913275 2.170320 3.431286 1.095608 3.469982 6.349123 5.472346 3.450869 4.743092 7.241073 6.469061 4.700574 5.718537 7.298909 5.703955 5.549736 4.799749 3.735115 2.496697 5.010594 2.488162 4.339373 0.000000 2.103324 3.328243 5.581790 2.644155 6.960558 3.313396 4.610036 4.568594 5.578241 7.315317 1.091625 3.351603 8.002569 7.333045 2.193593 3.881516 8.640436 8.023236 3.441421 8.650276 2.332959 3.600367 7.240777 7.740027 2.756805 5.091862 5.002812 6.578218 0.000000 2.103328 3.328233 5.581751 2.644159 6.960505 4.609930 3.313498 5.578136 4.568649 7.314937 3.351604 1.091626 7.333052 8.001585 3.881520 2.193593 8.022964 8.639269 3.441423 8.649437 3.600372 2.332968 7.739955 7.240988 5.091720 2.757053 6.578080 5.002918 4.204153 0.000000 7.400212 5.697904 3.467430 7.061811 2.768170 5.711261 4.689615 4.743222 3.449972 2.181411 8.035882 7.361209 1.097493 3.437229 8.619362 7.980309 2.175125 3.919068 8.595912 3.440864 7.875507 7.365071 3.739682 2.500546 6.710996 5.107065 5.205470 2.868218 8.280785 7.091316 0.000000 7.399263 5.697391 3.467136 7.061255 2.768160 4.689324 5.710649 3.449843 4.742687 2.181409 7.360301 8.034623 3.437228 1.097493 7.979119 8.617852 3.919066 2.175126 8.594433 3.440865 7.364807 7.874934 2.500696 3.739774 5.106898 6.710305 2.868489 5.204897 7.090733 8.279554 4.347743 0.000000 3.391421 5.326808 7.278194 4.668035 8.513609 5.409358 6.319128 6.432808 7.212560 8.456609 2.156849 3.883255 8.909265 8.288984 1.092317 3.441182 9.185307 8.583950 2.192196 9.027756 4.667508 5.440103 8.915074 9.340688 5.004749 6.639399 6.807287 8.080092 2.524422 4.972641 9.289167 8.202603 0.000000 3.391420 5.326799 7.278163 4.668035 8.513565 6.318936 5.409550 7.212378 6.432958 8.456270 3.883252 2.156847 8.289320 8.908043 3.441181 1.092317 8.584005 9.183872 2.192195 9.026924 5.440101 4.667513 9.340455 8.915431 6.639103 5.005131 8.079823 6.807547 4.972637 2.524420 8.203720 9.287505 4.365788 0.000000 8.587429 7.404194 5.439547 8.640923 4.740920 7.335675 6.571817 6.428615 5.543819 3.450118 8.992651 8.395292 2.177228 3.917222 9.221735 8.627485 1.095567 3.438377 9.044374 2.179166 9.478024 9.058392 5.538830 4.790644 8.203227 6.952862 6.716466 5.123028 9.340947 8.304858 2.500409 5.014449 9.747125 8.719000 0.000000 8.586626 7.403811 5.439366 8.640482 4.740916 6.571855 7.334998 5.544022 6.427991 3.450119 8.394778 8.991293 3.917224 2.177228 8.626666 9.220093 3.438377 1.095567 9.042986 2.179167 9.058374 9.477384 4.790728 5.538887 6.953148 8.202335 5.123721 6.715621 8.304850 9.339448 5.014450 2.500411 8.718434 9.745138 4.345393 0.000000 3.890801 6.102520 8.007886 5.421262 9.206339 6.637786 6.638009 7.569164 7.569362 8.982170 3.427018 3.427018 9.040835 9.039917 2.182668 2.182666 9.155570 9.154665 1.093584 9.210095 5.844895 5.844898 9.861922 9.862279 6.609423 6.609811 8.178555 8.178873 4.358779 4.358778 9.253951 9.252338 2.538268 2.538264 9.445731 9.444169 0.000000 9.124400 8.128593 6.201788 9.334252 5.475548 7.692838 7.692397 6.748013 6.747518 3.941910 9.155683 9.155128 3.443114 3.443114 9.223656 9.223093 2.181159 2.181160 9.257174 1.095296 9.996425 9.996046 5.939481 5.939471 8.308361 8.307631 6.691996 6.691098 9.353108 9.352149 4.345218 4.345220 9.477730 9.476750 2.512590 2.512592 9.535317 0.000000 0.5459518 0.1648370 0.1466542 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= 223 223 223 224 224 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 12246 NPrTT= 62602 LenC2= 10671 LenP2D= 34139. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 7.64D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 223 223 223 223 223 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -787.976261841359 -788.022777175236 -0.046515333877 -788.075340816474 -0.052563641238 -786.880475363636 1.194865452838 -788.189464787263 -1.308989423627 -788.164518696874 0.024946090390 -788.242095153973 -0.077576457099 -788.259873213582 -0.017778059609 -788.260590058088 -0.000716844506 -788.260778473971 -0.000188415883 -788.260788892824 -0.000010418853 -788.260942597157 -0.000153704333 -788.260942455713 0.000000141444 -788.260943830125 -0.000001374412 -788.260944056800 -0.000000226675 -788.260944141903 -0.000000085103 -788.260944151418 -0.000000009515 -788.260944151695 -0.000000000276 -788.260944151778 -0.000000000083 -788.260944151753 0.000000000025 -788.260944152 20 7.846918760560e+02 -4.536604143090e+03 1.601217412856e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907015. IVT= 188546 IEndB= 188546 NGot= 402653184 MDV= 11402078 LenX= 11402078 LenY= 11345941 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.23289951e+00 -7.59714537e-01 -2.12410347e-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 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.009710319 -0.003417833 -0.000003062 0.005453532 0.005300893 0.000000880 -0.005109774 0.006308590 -0.000000622 0.006879886 0.017926285 0.000007129 -0.013063249 0.016915936 0.000000758 0.003038945 -0.001255199 -0.004994820 0.003038576 -0.001256971 0.004993688 -0.004260812 -0.001180482 -0.006294095 -0.004265014 -0.001184040 0.006291661 -0.002593261 0.008001251 -0.000002327 -0.001314312 0.005765274 -0.005959890 -0.001316962 0.005760304 0.005966273 0.000704545 0.000025430 0.003316829 0.000706407 0.000029270 -0.003314707 0.000074509 -0.003477352 -0.015505271 0.000066387 -0.003485347 0.015503035 -0.001311931 -0.005562058 0.010631029 -0.001313571 -0.005564201 -0.010629715 0.004595229 -0.013899679 -0.000005074 -0.003919208 -0.010543219 -0.000002695 -0.002074193 -0.009697889 0.004516232 -0.002074401 -0.009695425 -0.004521401 0.004060492 -0.004243446 0.000860688 0.004059815 -0.004244096 -0.000859762 0.003391434 0.001001630 -0.004654350 0.003390307 0.000998943 0.004656267 -0.001485189 0.001003723 -0.001640706 -0.001483635 0.001003059 0.001641339 0.000968231 -0.000594074 0.008769467 0.000973235 -0.000589091 -0.008770343 0.000481966 0.003629129 0.005002755 0.000482796 0.003629975 -0.005001618 -0.000990926 0.003397173 0.003169926 -0.000989094 0.003399495 -0.003168022 -0.000997748 -0.001936282 0.003312767 -0.000997691 -0.001935493 -0.003313265 -0.000898345 0.003401828 0.000001101 -0.001617297 -0.003736009 -0.000000079 0.017926285 0.005415934 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -788.267929636044 -788.267936871340 -0.000007235296 -788.267936053571 0.000000817769 -788.267937084566 -0.000001030995 -788.267937102516 -0.000000017950 -788.267937105483 -0.000000002967 -788.267937105774 -0.000000000291 -788.267937105800 -0.000000000025 -788.267937106 8 7.841009743910e+02 -4.502548108460e+03 1.584582985919e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907015. IVT= 188546 IEndB= 188546 NGot= 402653184 MDV= 11402078 LenX= 11402078 LenY= 11345941 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= 27966 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 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 -14.265419 -10.135525 -10.135512 -10.103254 -10.101589 -10.096407 -10.096396 -10.043020 -10.027370 -10.027351 -10.027164 -10.015599 -10.015581 -9.994355 -9.993891 -9.978906 -9.978881 -9.977709 -9.977685 -9.975825 -1.100691 -0.933561 -0.900013 -0.893096 -0.856876 -0.843001 -0.800195 -0.792182 -0.773788 -0.763292 -0.746432 -0.742342 -0.703222 -0.667862 -0.662279 -0.638033 -0.630295 -0.618360 -0.606456 -0.601371 -0.591166 -0.583460 -0.577272 -0.548032 -0.546130 -0.531912 -0.520325 -0.507350 -0.503116 -0.499631 -0.490323 -0.485141 -0.482773 -0.476815 -0.455817 -0.445439 -0.444406 -0.429101 -0.427157 -0.425672 -0.422969 -0.405082 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 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 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 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 1.15936 0.83087 0.85349 0.67344 1.01524 1.02074 1.00857 0.35512 0.13082 -0.01244 1.17433 0.81409 0.74904 0.37194 0.85487 0.82331 0.92747 -0.18962 0.23539 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0.54690 0.75249 0.89556 0.96600 0.18348 -0.00082 0.08418 1.17440 0.81413 0.76158 0.54690 0.75249 0.89561 0.96596 0.18347 -0.00067 0.08405 1.17442 0.81414 0.75674 0.52366 0.76874 0.89630 0.93640 0.21376 0.05022 0.09300 1.17442 0.81414 0.75674 0.52366 0.76874 0.89630 0.93641 0.21373 0.05024 0.09301 1.17449 0.81411 0.77199 0.52601 0.71218 0.95291 0.91273 0.18971 0.14845 -0.07074 1.17443 0.81417 0.75621 0.53952 0.77385 0.91911 0.90811 0.22807 0.15502 -0.03257 0.50984 0.22293 0.50984 0.22294 0.51081 0.25531 0.51081 0.25530 0.51527 0.26079 0.51527 0.26078 0.51376 0.24006 0.51376 0.24006 0.50829 0.20328 0.50829 0.20328 0.51622 0.26116 0.51622 0.26117 0.50552 0.21279 0.50552 0.21279 0.51510 0.25028 0.51510 0.25028 0.50701 0.20192 0.51466 0.24538 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 N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.035208 0.543641 0.500001 -0.643156 -0.736540 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-0.000013939 0.000005430 -0.000032263 -0.000010926 0.000005456 -0.000032294 0.000010872 0.000001974 -0.000010280 -0.000012181 0.000001983 -0.000010339 0.000012182 -0.000005331 -0.000007786 0.000001319 -0.000005322 -0.000007780 -0.000001351 -0.000001516 -0.000005318 0.000001825 -0.000001556 -0.000005340 -0.000001820 0.000008262 0.000005413 -0.000000013 -0.000006556 0.000002990 -0.000000005 242.20999999999987 AuxInfo=1/0/N:20,19,17,18,15,16,13,14,8,9,6,7,11,12,5,4,10,3,2,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3/rA:38NC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s1s2;s3;s2;s2;s3s6;s3s7;s5;s1;s1;s10;s10;s11;s12;s13;s14;s15s16;s17s18;s4;s4;s5;s5;s6;s7;s8;s9;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000114131 EM64L-G09RevD.01 4-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C19H18N)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 242.20999999999987 1 1 AuxInfo=1/0/N:20,19,17,18,15,16,13,14,8,9,6,7,11,12,5,4,10,3,2,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3/rA:38NC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s1s2;s3;s2;s2;s3s6;s3s7;s5;s1;s1;s10;s10;s11;s12;s13;s14;s15s16;s17s18;s4;s4;s5;s5;s6;s7;s8;s9;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16365.inp" -scrdir="/scratch/" chk=000114131-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000114131 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000279 0.000051 0.009241 0.002226 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.721771e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1345.5962306263 236 552 236 69 69 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 38 38 38 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 0 242.20999999999987 AuxInfo=1/0/N:20,19,17,18,15,16,13,14,8,9,6,7,11,12,5,4,10,3,2,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3/rA:38NC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s1s2;s3;s2;s2;s3s6;s3s7;s5;s1;s1;s10;s10;s11;s12;s13;s14;s15s16;s17s18;s4;s4;s5;s5;s6;s7;s8;s9;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.524245 0.000000 5.132495 2.857678 0.000000 1.531877 1.515917 4.373498 0.000000 6.601760 4.384209 1.526890 5.899816 0.000000 3.373587 1.417866 2.462734 2.547480 3.863254 0.000000 3.373705 1.417867 2.462732 2.547473 3.863247 2.443539 0.000000 4.605056 2.452694 1.419775 3.842830 2.563836 1.409306 2.817816 0.000000 4.605144 2.452694 1.419775 3.842825 2.563829 2.817818 1.409304 2.436610 0.000000 6.987554 5.139036 2.538562 6.600476 1.533721 4.622471 4.622261 3.390820 3.390540 0.000000 1.373581 3.316525 5.671955 2.511896 7.071093 3.661269 4.386621 4.881630 5.445303 7.322369 0.000000 1.373583 3.316519 5.671933 2.511897 7.071064 4.386477 3.661417 5.445177 4.881732 7.322154 2.388495 0.000000 7.369387 5.731164 3.387645 7.121722 2.564782 5.517708 4.947643 4.457989 3.731581 1.417914 7.825697 7.443676 0.000000 7.368860 5.730886 3.387482 7.121421 2.564779 4.947660 5.517212 3.731735 4.457496 1.417916 7.443350 7.824819 2.440357 0.000000 2.411701 4.538642 6.653284 3.811721 7.957312 4.857587 5.436740 5.937257 6.418421 7.973608 1.402253 2.791431 8.346904 7.981606 0.000000 2.411699 4.538635 6.653264 3.811719 7.957284 5.436549 4.857778 6.418250 5.937406 7.973406 2.791428 1.402251 7.982105 8.345883 2.439096 0.000000 8.067288 6.746249 4.627928 8.048148 3.867233 6.515844 6.039744 5.526310 4.957762 2.460418 8.396696 8.041079 1.413122 2.821752 8.706621 8.356785 0.000000 8.066808 6.746012 4.627808 8.047883 3.867230 6.039903 6.515291 4.958051 5.525757 2.460418 8.040934 8.395728 2.821752 1.413120 8.356463 8.705496 2.444467 0.000000 2.797218 5.050080 7.102211 4.327807 8.373591 5.640302 5.640511 6.639704 6.639883 8.286008 2.432027 2.432028 8.423671 8.422832 1.414497 1.414497 8.688268 8.687456 0.000000 8.394855 7.202380 5.140701 8.474922 4.380260 6.745710 6.745307 5.738371 5.737904 2.846648 8.497742 8.497258 2.449882 2.449881 8.710270 8.709787 1.414137 1.414137 8.815949 0.000000 2.122497 2.182410 4.897605 1.102703 6.402027 2.713430 3.425360 4.102166 4.602797 7.183681 2.605537 3.325827 7.862103 7.579189 3.988049 4.501924 8.807695 8.555676 4.771644 9.126788 0.000000 2.122499 2.182401 4.897586 1.102701 6.402002 3.425401 2.713352 4.602821 4.102103 7.183518 3.325826 2.605542 7.579202 7.861669 4.501928 3.988051 8.555577 8.807202 4.771647 9.126452 1.788693 0.000000 7.156320 4.871387 2.160692 6.363317 1.104998 4.087009 4.588040 2.699578 3.409087 2.167967 7.506984 7.784812 3.411067 2.701040 8.448893 8.701854 4.590933 4.090182 9.013791 4.865321 6.698742 6.932153 0.000000 7.156461 4.871393 2.160695 6.363322 1.105000 4.587975 4.087091 3.408995 2.699700 2.167959 7.784962 7.507213 2.700955 3.411120 8.702093 8.449204 4.090123 4.590969 9.014104 4.865311 6.932079 6.698726 1.778499 0.000000 3.470488 2.187644 3.450065 2.764458 4.732992 1.097967 3.443370 2.169938 3.915315 5.433371 3.405930 4.691658 6.422438 5.532389 4.622566 5.656851 7.339428 6.573349 5.632941 7.407801 2.513791 3.757119 4.779798 5.531624 0.000000 3.470683 2.187641 3.450065 2.764439 4.732986 3.443367 1.097967 3.915313 2.169939 5.433054 4.691874 3.406220 5.532205 6.421813 5.657154 4.622928 6.572957 7.338669 5.633303 7.407144 3.757033 2.513654 5.531730 4.779924 4.358946 0.000000 5.416541 3.441832 2.177845 4.716435 2.764904 2.170322 3.913274 1.095609 3.431285 3.470473 5.472179 6.348945 4.743743 3.451417 6.468814 7.240819 5.719346 4.701305 7.298625 5.704800 4.799834 5.549779 2.496467 3.734957 2.488161 5.010593 0.000000 5.416669 3.441831 2.177846 4.716426 2.764893 3.913275 2.170319 3.431285 1.095608 3.469981 6.349123 5.472346 3.450869 4.743092 7.241073 6.469061 4.700574 5.718536 7.298909 5.703955 5.549735 4.799749 3.735114 2.496697 5.010594 2.488163 4.339373 0.000000 2.103324 3.328243 5.581790 2.644155 6.960558 3.313396 4.610037 4.568594 5.578241 7.315317 1.091624 3.351602 8.002568 7.333044 2.193593 3.881515 8.640435 8.023235 3.441421 8.650276 2.332959 3.600366 7.240776 7.740027 2.756805 5.091861 5.002812 6.578218 0.000000 2.103328 3.328232 5.581751 2.644158 6.960505 4.609929 3.313499 5.578136 4.568649 7.314937 3.351604 1.091626 7.333051 8.001584 3.881520 2.193592 8.022963 8.639267 3.441422 8.649437 3.600372 2.332968 7.739954 7.240988 5.091720 2.757053 6.578079 5.002918 4.204152 0.000000 7.400212 5.697904 3.467430 7.061810 2.768170 5.711261 4.689615 4.743221 3.449972 2.181410 8.035882 7.361209 1.097493 3.437229 8.619362 7.980309 2.175124 3.919066 8.595911 3.440864 7.875507 7.365071 3.739681 2.500546 6.710996 5.107065 5.205469 2.868218 8.280785 7.091315 0.000000 7.399262 5.697391 3.467136 7.061255 2.768160 4.689324 5.710649 3.449842 4.742687 2.181410 7.360301 8.034622 3.437228 1.097493 7.979118 8.617852 3.919067 2.175125 8.594432 3.440865 7.364806 7.874934 2.500696 3.739774 5.106898 6.710305 2.868489 5.204897 7.090732 8.279553 4.347743 0.000000 3.391422 5.326808 7.278195 4.668036 8.513610 5.409358 6.319129 6.432809 7.212560 8.456610 2.156849 3.883255 8.909265 8.288983 1.092317 3.441182 9.185307 8.583949 2.192196 9.027757 4.667509 5.440103 8.915074 9.340689 5.004749 6.639400 6.807287 8.080092 2.524422 4.972642 9.289167 8.202603 0.000000 3.391421 5.326799 7.278164 4.668035 8.513565 6.318936 5.409551 7.212378 6.432958 8.456270 3.883252 2.156847 8.289320 8.908043 3.441182 1.092317 8.584004 9.183872 2.192195 9.026924 5.440101 4.667513 9.340455 8.915432 6.639103 5.005131 8.079823 6.807548 4.972637 2.524421 8.203720 9.287505 4.365788 0.000000 8.587430 7.404194 5.439547 8.640923 4.740920 7.335675 6.571817 6.428615 5.543820 3.450118 8.992651 8.395292 2.177229 3.917222 9.221735 8.627486 1.095566 3.438376 9.044374 2.179166 9.478024 9.058392 5.538829 4.790644 8.203227 6.952862 6.716466 5.123028 9.340947 8.304857 2.500409 5.014449 9.747125 8.719000 0.000000 8.586626 7.403811 5.439366 8.640482 4.740916 6.571855 7.334998 5.544022 6.427992 3.450119 8.394778 8.991293 3.917223 2.177228 8.626666 9.220094 3.438377 1.095567 9.042986 2.179167 9.058373 9.477384 4.790728 5.538887 6.953149 8.202335 5.123721 6.715621 8.304850 9.339447 5.014449 2.500411 8.718435 9.745138 4.345392 0.000000 3.890801 6.102520 8.007886 5.421262 9.206339 6.637786 6.638009 7.569165 7.569363 8.982171 3.427019 3.427018 9.040835 9.039917 2.182668 2.182666 9.155571 9.154665 1.093584 9.210095 5.844896 5.844898 9.861922 9.862279 6.609423 6.609811 8.178556 8.178874 4.358779 4.358778 9.253951 9.252338 2.538269 2.538264 9.445732 9.444170 0.000000 9.124401 8.128594 6.201788 9.334252 5.475548 7.692838 7.692398 6.748013 6.747518 3.941909 9.155684 9.155127 3.443114 3.443114 9.223656 9.223093 2.181159 2.181160 9.257174 1.095296 9.996425 9.996046 5.939481 5.939471 8.308361 8.307631 6.691996 6.691098 9.353108 9.352148 4.345218 4.345220 9.477731 9.476750 2.512590 2.512591 9.535317 0.000000 C19H18N(1+) 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 0 242.20999999999987 AuxInfo=1/0/N:20,19,17,18,15,16,13,14,8,9,6,7,11,12,5,4,10,3,2,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3/rA:38NC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s1s2;s3;s2;s2;s3s6;s3s7;s5;s1;s1;s10;s10;s11;s12;s13;s14;s15s16;s17s18;s4;s4;s5;s5;s6;s7;s8;s9;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5459518 0.1648371 0.1466542 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= 12246 NPrTT= 62602 LenC2= 10671 LenP2D= 34139. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 7.64D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 223 223 223 223 223 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -788.003559191368 -788.039849499206 -0.036290307838 -788.089240582019 -0.049391082813 -786.914639583568 1.174600998451 -788.197559260011 -1.282919676443 -788.168573976389 0.028985283621 -788.249843845581 -0.081269869191 -788.266878846603 -0.017035001022 -788.267603779847 -0.000724933244 -788.267801237806 -0.000197457959 -788.267807947259 -0.000006709454 -788.267935340706 -0.000127393446 -788.267935657351 -0.000000316645 -788.267936270195 -0.000000612844 -788.267936486567 -0.000000216372 -788.267936548842 -0.000000062275 -788.267936554622 -0.000000005780 -788.267936554833 -0.000000000211 -788.267936554891 -0.000000000058 -788.267936554882 0.000000000009 -788.267936555 20 7.841009757307e+02 -4.502548141197e+03 1.584582998286e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=397907407. IVT= 188938 IEndB= 188938 NGot= 402653184 MDV= 11401686 LenX= 11401686 LenY= 11345549 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= 27966 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 402652564 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=397729721. 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.15D-14 1.00D-09 XBig12= 4.40D+02 1.03D+01. AX will form 114 AO Fock derivatives at one time. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. 114 vectors produced by pass 1 Test12= 1.15D-14 1.00D-09 XBig12= 7.87D+01 2.61D+00. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. 114 vectors produced by pass 2 Test12= 1.15D-14 1.00D-09 XBig12= 3.90D-01 7.24D-02. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. 114 vectors produced by pass 3 Test12= 1.15D-14 1.00D-09 XBig12= 7.18D-05 9.88D-04. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. 78 vectors produced by pass 4 Test12= 1.15D-14 1.00D-09 XBig12= 3.42D-08 1.65D-05. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 6 vectors produced by pass 5 Test12= 1.15D-14 1.00D-09 XBig12= 2.54D-12 1.33D-07. 3 vectors produced by pass 6 Test12= 1.15D-14 1.00D-09 XBig12= 7.51D-16 2.47D-09. InvSVY: IOpt=1 It= 1 EMax= 5.68D-14 Solved reduced A of dimension 543 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 200.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 218.923 0.245 187.349 0.019 0.000 196.189 330.618 1.040 349.642 0.055 -0.002 450.136 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4053.300S Wed Oct 4 06:46:31 2017 -14.26542 -10.13553 -10.13551 -10.10325 -10.10159 -10.09641 -10.09640 -10.04302 -10.02737 -10.02735 -10.02716 -10.01560 -10.01558 -9.99435 -9.99389 -9.97891 -9.97888 -9.97771 -9.97769 -9.97582 -1.10069 -0.93356 -0.90001 -0.89310 -0.85688 -0.84300 -0.80020 -0.79218 -0.77379 -0.76329 -0.74643 -0.74234 -0.70322 -0.66786 -0.66228 -0.63803 -0.63030 -0.61836 -0.60646 -0.60137 -0.59117 -0.58346 -0.57727 -0.54803 -0.54613 -0.53191 -0.52033 -0.50735 -0.50312 -0.49963 -0.49032 -0.48514 -0.48277 -0.47682 -0.45582 -0.44544 -0.44441 -0.42910 -0.42716 -0.42567 -0.42297 -0.40508 -0.38872 -0.37807 -0.37065 -0.34225 -0.33322 -0.29828 -0.29281 -0.26158 -0.22998 -0.16552 -0.15378 -0.11007 -0.10980 -0.10457 -0.08858 -0.05819 -0.04877 -0.03602 -0.03353 -0.02712 -0.02250 -0.01117 -0.00069 0.00466 0.01249 0.01858 0.02048 0.03319 0.03457 0.03813 0.05190 0.05447 0.06299 0.06444 0.07448 0.07455 0.07895 0.08538 0.09048 0.09935 0.10142 0.10969 0.11312 0.11751 0.13477 0.13820 0.14002 0.14132 0.14613 0.15487 0.15789 0.16582 0.17196 0.19447 0.19594 0.19801 0.20046 0.20057 0.20609 0.21035 0.21585 0.21885 0.21891 0.22617 0.23036 0.24090 0.24122 0.25472 0.25869 0.26385 0.27436 0.27482 0.27525 0.28064 0.28139 0.29404 0.30214 0.30481 0.31010 0.31292 0.31367 0.32764 0.32792 0.33598 0.34899 0.35152 0.35926 0.36743 0.36975 0.39226 0.40000 0.41222 0.41272 0.42435 0.43363 0.43528 0.45176 0.45961 0.46710 0.48594 0.50244 0.50923 0.52728 0.53336 0.54894 0.54995 0.56868 0.57431 0.58338 0.60723 0.61879 0.62282 0.65895 0.68077 0.69350 0.71754 0.72501 0.72757 0.74288 0.75346 0.78191 0.78906 0.80077 0.80516 0.83228 0.84252 0.85668 0.85704 0.88475 0.88696 0.91282 0.92663 0.92924 0.93592 0.95200 0.98349 1.00097 1.00221 1.00980 1.03226 1.05786 1.07844 1.08094 1.10854 1.14453 1.16626 1.17075 1.21476 1.23663 1.25697 1.26823 1.31937 1.38594 1.42906 22.12199 22.19239 22.27509 22.29085 22.37033 22.40572 22.44638 22.45637 22.46755 22.48067 22.49013 22.53494 22.53776 22.57318 22.58497 22.58522 22.61915 22.66849 22.71008 31.26711 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 N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.035210 0.543627 0.500010 -0.643142 -0.736545 -0.382011 -0.382039 -0.375988 -0.375933 0.485254 -0.094902 -0.094901 -0.379042 -0.379022 -0.177913 -0.177908 -0.227398 -0.227396 -0.131849 -0.235911 0.267223 0.267217 0.233879 0.233885 0.223938 0.223947 0.246183 0.246181 0.288436 0.288436 0.222622 0.222616 0.281692 0.281692 0.234621 0.234618 0.291067 0.239963 1.00000 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 N C C C C C C C C C C C C C C C C C C C -0.035210 0.543627 0.500010 -0.108702 -0.268781 -0.158073 -0.158091 -0.129806 -0.129751 0.485254 0.193534 0.193536 -0.156420 -0.156406 0.103780 0.103784 0.007223 0.007221 0.159218 0.004051 1.00000 5.26798949e+00 7.66915213e-01 -1.54793619e-04 2.18923275e+02 2.45458180e-01 1.87348680e+02 1.88290440e-02 -2.87096870e-04 1.96189192e+02 -28.5351 -15.0235 -8.5318 0.0003 0.0004 0.0008 4.2150 5.2912 21.8720 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -28.5228 -13.9088 21.8162 40.8509 59.0291 59.0797 123.9549 203.7959 206.9029 207.9364 287.9917 338.5296 368.1771 389.2387 399.0079 403.4893 407.8559 423.4960 466.1801 479.6860 526.1586 575.3131 616.7120 621.3877 634.5259 644.3166 688.6823 703.1782 706.7924 742.4679 756.4150 774.3922 791.5776 817.5992 828.6798 839.8496 852.6364 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