Gaussian 09 GINC-KIMIK2032 CBGUSER 000170444 EM64L-G09RevD.01 6-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 232.1919999999999 0 1 AuxInfo=1/0/N:15,19,18,17,16,14,12,5,6,9,10,13,11,2,7,4,3,8,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3/rA:35OC3CC3CCC3C3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHHH/rB:;s1;s2s3;s2;s3s5;s2;s7;s4;s8s9;s8;s7;s11;s12s13;s10;s11;s13;s16;s17s18;s3;s5;s5;s6;s6;s9;s12;s14;s15;s15;s15;s1;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29979.inp" -scrdir="/scratch/" chk=000170444.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000170444 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 16 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 15.9949146 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 2 3 3 3 4 5 5 5 6 6 7 7 8 8 9 9 10 11 11 12 12 13 13 14 15 15 15 16 16 17 17 18 18 19 3 31 4 5 7 4 6 20 9 6 21 22 23 24 8 12 10 11 10 25 15 13 16 14 26 14 17 27 28 29 30 18 32 19 33 19 34 35 1.4186 0.9724 1.3988 1.5043 1.4023 1.4969 1.5334 1.0942 1.3772 1.5377 1.0936 1.0951 1.0987 1.0948 1.4232 1.4011 1.4257 1.4406 1.3977 1.0859 1.4975 1.4195 1.4181 1.3906 1.0876 1.3959 1.4054 1.0885 1.0946 1.0987 1.0945 1.3978 1.0709 1.3911 1.0886 1.3858 1.0864 1.0857 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 4 5 1 1 1 4 4 6 2 2 3 2 2 2 6 6 21 3 3 3 5 5 23 2 2 8 7 7 10 4 4 10 8 8 9 8 8 13 7 7 14 11 11 14 12 12 13 10 10 10 28 28 29 11 11 18 13 13 19 16 16 19 17 17 18 1 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 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 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 31 5 7 7 4 6 20 6 20 20 3 9 9 6 21 22 21 22 22 5 23 24 23 24 24 8 12 12 10 11 11 10 25 25 9 15 15 13 16 16 14 26 26 14 17 17 13 27 27 28 29 30 29 30 30 18 32 32 19 33 33 19 34 34 18 35 35 107.4538 109.7214 121.5907 128.6419 110.6376 109.9082 110.0118 101.2634 112.733 112.0089 111.591 120.8242 127.566 101.8552 112.8799 110.0118 110.552 111.1754 110.1387 106.2893 109.1482 113.4635 108.5348 111.4199 107.8801 119.0361 121.2559 119.7079 117.2801 119.1092 123.6102 118.3372 118.9684 122.6944 122.9217 126.3133 110.7615 119.3439 124.158 116.4981 121.0 121.0631 117.937 119.9611 120.6881 119.3508 120.8763 118.4113 120.7124 111.1894 112.3275 111.1715 103.6141 114.4011 103.6971 122.2587 126.8019 110.9395 121.0356 120.5487 118.4157 119.9808 120.0614 119.9578 119.5388 120.1835 120.2777 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 31 31 31 5 5 7 7 4 4 4 7 7 7 4 4 5 5 1 1 6 6 20 20 1 1 1 4 4 4 20 20 20 2 2 3 3 2 2 2 21 21 21 22 22 22 2 2 12 12 2 2 8 8 7 7 11 11 7 7 10 10 4 4 25 25 8 8 8 9 9 9 8 8 16 16 8 8 13 13 7 7 26 26 11 11 17 17 11 11 14 14 11 11 32 32 13 13 33 33 16 16 34 34 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 3 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 3 3 3 4 4 4 4 5 5 5 5 5 5 7 7 7 7 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 9 9 9 9 6 6 6 6 6 6 6 6 6 8 8 8 8 12 12 12 12 10 10 10 10 11 11 11 11 10 10 10 10 15 15 15 15 15 15 13 13 13 13 16 16 16 16 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 4 6 20 3 9 3 9 6 21 22 6 21 22 8 12 8 12 2 9 2 9 2 9 5 23 24 5 23 24 5 23 24 10 25 10 25 3 23 24 3 23 24 3 23 24 10 11 10 11 14 26 14 26 9 15 9 15 13 16 13 16 8 15 8 15 28 29 30 28 29 30 14 17 14 17 18 32 18 32 13 27 13 27 12 27 12 27 19 33 19 33 19 34 19 34 18 35 18 35 17 35 17 35 -174.5056 -63.5051 60.28 -0.0381 178.4968 -177.774 0.7609 18.23 136.78 -99.7567 -164.2393 -45.6893 77.774 -1.1495 178.7382 -178.4205 1.4672 98.3046 -80.1081 -18.1839 163.4034 -138.0343 43.553 -87.9723 155.1534 34.8209 29.0505 -87.8238 151.8437 149.4149 32.5406 -87.7919 0.1365 -179.8622 178.4178 -1.581 -29.2941 87.9897 -153.3658 -149.4914 -32.2076 86.4369 87.8551 -154.8611 -36.2166 0.6417 -179.6169 -179.2477 0.4937 179.7257 -0.3111 -0.3873 179.5758 0.2399 -179.016 -179.4888 1.2552 -0.2935 179.7708 179.4305 -0.5052 -0.6357 178.7231 179.3629 -1.2783 63.3257 178.9278 -65.3778 -116.0064 -0.4042 115.2901 -0.0185 -179.9255 179.9221 0.015 179.9262 -0.0624 -0.0112 -179.9997 0.0694 -179.925 -179.8949 0.1107 0.1347 -179.8711 -179.957 0.0373 0.0034 179.9661 -179.9043 0.0585 -0.0114 -179.9956 179.9788 -0.0054 -0.0264 179.989 -179.9899 0.0255 0.0302 -179.9853 -179.9856 -0.0011 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 210 210 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 35 35 35 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= 10731 NPrTT= 55062 LenC2= 9735 LenP2D= 32237. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 1.64D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00088 0.00156 0.00201 0.01053 0.01298 0.01502 0.01661 0.01711 0.01787 0.01894 0.01973 0.01985 0.02005 0.02060 0.02098 0.02112 0.02133 0.02176 0.02189 0.02199 0.02202 0.02241 0.02264 0.03090 0.03357 0.03508 0.05144 0.05352 0.05917 0.06664 0.06888 0.07011 0.07270 0.07459 0.08094 0.08254 0.10254 0.13162 0.14130 0.15685 0.15951 0.15980 0.15998 0.16001 0.16008 0.16084 0.16137 0.16355 0.16599 0.20784 0.22040 0.22383 0.22667 0.23126 0.23849 0.23912 0.24624 0.24795 0.24881 0.25050 0.27159 0.27448 0.30597 0.31283 0.31847 0.32832 0.33836 0.33941 0.34176 0.34250 0.34378 0.34476 0.34549 0.34678 0.34977 0.35011 0.35082 0.35116 0.35247 0.35443 0.35712 0.37106 0.37344 0.39173 0.40098 0.40450 0.42412 0.43033 0.43291 0.44245 0.44919 0.45518 0.45975 0.46243 0.47089 0.47777 0.52366 0.53325 0.76002 RFO step: Lambda=-8.70770357D-09. 1 2 0.00069097 0.00000024 0.00000018 0.00000003 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 2.81082 1.87514 2.64251 2.87999 2.69270 2.86355 2.94471 2.09791 2.66498 2.94615 2.08894 2.09355 2.09117 2.08761 2.75367 2.73036 2.74804 2.79630 2.66888 2.07120 2.87995 2.74311 2.71148 2.60128 2.06918 2.72500 2.70068 2.07175 2.09200 2.08489 2.08739 2.65137 2.05236 2.64160 2.07247 2.68442 2.07079 2.06975 1.88897 1.93186 2.10358 2.24712 1.86761 1.97226 1.90063 1.79541 1.97458 1.95129 1.94151 2.09483 2.24471 1.79478 1.97897 1.92428 1.95346 1.94099 1.87232 1.84598 1.89969 1.95429 1.90921 1.96989 1.88369 2.10055 2.07265 2.10977 2.05252 2.04429 2.18619 2.12486 2.08382 2.07430 2.08674 2.18961 2.00599 2.08377 2.17748 2.02153 2.11811 2.06452 2.10037 2.10248 2.10770 2.07265 2.10245 2.11165 2.06877 1.96856 1.90947 1.96071 1.86330 1.88327 1.87366 2.13792 2.10121 2.04368 2.11887 2.06409 2.10014 2.10785 2.08219 2.09313 2.07110 2.10828 2.10366 3.07873 -1.24076 0.93870 0.00548 3.08276 -3.10135 -0.02406 0.26750 2.38018 -1.80347 -2.91250 -0.79982 1.29972 -0.04238 3.07705 3.14092 -0.02283 1.80563 -1.26469 -0.27616 2.93670 -2.38432 0.82854 -1.57741 2.65600 0.57493 0.43004 -1.61973 2.58239 2.55409 0.50431 -1.57675 0.04607 -3.07326 3.11093 -0.00840 -0.42686 1.61651 -2.56930 -2.55688 -0.51352 1.58386 1.63237 -2.60745 -0.51008 0.08507 -3.07611 -3.03389 0.08812 -3.12665 -0.00590 -0.00733 3.11341 -0.06362 3.03122 3.09932 -0.08903 -0.10990 2.99976 3.01043 -0.16309 -0.00052 -3.10012 3.11893 0.01933 1.29716 -2.91502 -0.83599 -1.88929 0.18172 2.26075 0.05478 -3.11579 -3.05767 0.05495 3.12960 -0.04194 -0.04290 3.06874 -0.05315 3.11550 3.10971 -0.00482 0.02872 -3.13928 -3.08447 0.03072 -0.02714 3.12902 3.08596 -0.04106 0.00179 3.13696 -3.11079 0.02438 -0.01606 -3.13939 3.11066 -0.01267 0.02891 -3.13089 -3.10622 0.01716 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00002 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 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 0.00000 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 0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 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 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00002 0.00003 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00004 0.00001 0.00000 -0.00001 0.00003 0.00002 -0.00002 0.00001 -0.00001 -0.00002 0.00001 0.00000 -0.00003 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00003 0.00006 -0.00003 0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00004 0.00004 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-0.00006 -0.00032 -0.00023 -0.00002 -0.00005 0.00017 0.00013 -0.00007 0.00001 -0.00016 -0.00008 0.00016 0.00007 0.00019 0.00010 -0.00003 -0.00001 0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00003 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00002 -0.00001 0.00001 0.00002 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00003 -0.00001 0.00004 -0.00001 -0.00001 0.00003 -0.00002 0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00001 0.00002 -0.00003 0.00004 -0.00002 0.00000 -0.00003 -0.00001 0.00003 0.00000 0.00003 -0.00002 0.00002 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00002 -0.00004 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00002 0.00001 -0.00002 0.00002 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00040 0.00037 0.00039 0.00001 0.00004 -0.00001 0.00002 0.00011 0.00017 0.00015 0.00013 0.00018 0.00017 -0.00003 -0.00004 -0.00005 -0.00006 -0.00015 -0.00018 -0.00012 -0.00015 -0.00012 -0.00015 0.00022 0.00024 0.00025 0.00019 0.00021 0.00022 0.00019 0.00020 0.00022 0.00002 0.00000 0.00005 0.00004 -0.00019 -0.00021 -0.00022 -0.00023 -0.00025 -0.00026 -0.00023 -0.00026 -0.00026 0.00001 0.00001 0.00002 0.00002 -0.00001 -0.00004 -0.00002 -0.00005 0.00002 0.00000 0.00003 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00003 -0.00002 -0.00002 -0.00001 -0.00014 -0.00013 -0.00010 -0.00016 -0.00015 -0.00011 -0.00003 -0.00003 -0.00002 -0.00002 0.00002 0.00002 0.00002 0.00001 0.00000 -0.00001 0.00003 0.00002 0.00002 0.00003 0.00002 0.00003 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00002 0.00001 0.00000 0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00002 -0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00000 0.00002 0.00001 0.00000 0.00003 0.00001 -0.00001 0.00001 0.00002 0.00001 0.00000 0.00002 0.00000 0.00000 0.00004 -0.00002 -0.00001 0.00003 0.00002 0.00001 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00002 0.00002 -0.00001 0.00000 -0.00002 -0.00001 0.00002 0.00001 0.00002 -0.00002 -0.00002 0.00003 -0.00002 0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00000 -0.00002 -0.00004 0.00004 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00002 0.00006 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00057 0.00057 0.00057 -0.00001 -0.00020 0.00004 -0.00015 0.00008 0.00011 0.00010 0.00002 0.00005 0.00005 -0.00019 -0.00032 -0.00013 -0.00026 -0.00005 0.00016 -0.00006 0.00015 -0.00003 0.00018 0.00009 0.00009 0.00011 0.00011 0.00011 0.00013 0.00008 0.00008 0.00010 0.00020 0.00034 -0.00003 0.00011 -0.00011 -0.00013 -0.00014 -0.00013 -0.00015 -0.00016 -0.00015 -0.00016 -0.00017 0.00048 0.00027 0.00060 0.00040 0.00016 0.00000 0.00003 -0.00013 -0.00043 -0.00074 -0.00020 -0.00051 -0.00057 -0.00067 -0.00080 -0.00089 0.00010 0.00038 -0.00004 0.00024 0.00107 0.00105 0.00112 0.00077 0.00076 0.00082 0.00034 0.00017 0.00043 0.00025 -0.00009 -0.00028 -0.00018 -0.00037 -0.00029 -0.00019 -0.00012 -0.00002 0.00010 0.00000 0.00027 0.00017 -0.00014 -0.00005 -0.00031 -0.00022 -0.00002 -0.00005 0.00017 0.00014 -0.00007 0.00001 -0.00016 -0.00007 0.00015 0.00007 0.00018 0.00009 2.81080 1.87514 2.64253 2.88000 2.69270 2.86357 2.94471 2.09792 2.66499 2.94615 2.08894 2.09356 2.09118 2.08762 2.75366 2.73038 2.74802 2.79629 2.66890 2.07120 2.87994 2.74310 2.71147 2.60130 2.06918 2.72502 2.70070 2.07176 2.09202 2.08490 2.08738 2.65138 2.05238 2.64160 2.07247 2.68444 2.07080 2.06975 1.88901 1.93184 2.10357 2.24715 1.86763 1.97227 1.90064 1.79539 1.97458 1.95128 1.94151 2.09483 2.24470 1.79477 1.97898 1.92425 1.95348 1.94098 1.87232 1.84596 1.89968 1.95431 1.90922 1.96991 1.88366 2.10053 2.07268 2.10975 2.05254 2.04429 2.18617 2.12485 2.08382 2.07430 2.08672 2.18957 2.00603 2.08375 2.17748 2.02155 2.11810 2.06452 2.10037 2.10247 2.10769 2.07266 2.10245 2.11166 2.06877 1.96856 1.90947 1.96068 1.86329 1.88325 1.87372 2.13790 2.10121 2.04370 2.11886 2.06409 2.10014 2.10785 2.08219 2.09313 2.07110 2.10828 2.10366 3.07930 -1.24019 0.93927 0.00547 3.08257 -3.10131 -0.02421 0.26757 2.38028 -1.80337 -2.91248 -0.79977 1.29977 -0.04257 3.07674 3.14079 -0.02309 1.80558 -1.26454 -0.27622 2.93685 -2.38435 0.82872 -1.57732 2.65609 0.57505 0.43015 -1.61963 2.58251 2.55417 0.50439 -1.57665 0.04627 -3.07292 3.11091 -0.00829 -0.42697 1.61638 -2.56944 -2.55701 -0.51366 1.58370 1.63222 -2.60761 -0.51025 0.08555 -3.07584 -3.03328 0.08852 -3.12649 -0.00590 -0.00730 3.11328 -0.06405 3.03048 3.09911 -0.08954 -0.11048 2.99909 3.00964 -0.16398 -0.00042 -3.09974 3.11889 0.01957 1.29822 -2.91397 -0.83487 -1.88851 0.18248 2.26157 0.05513 -3.11562 -3.05724 0.05520 3.12951 -0.04223 -0.04308 3.06837 -0.05344 3.11532 3.10959 -0.00484 0.02881 -3.13928 -3.08420 0.03089 -0.02728 3.12897 3.08565 -0.04128 0.00177 3.13691 -3.11062 0.02452 -0.01613 -3.13938 3.11051 -0.01274 0.02906 -3.13083 -3.10604 0.01726 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000005 0.004251 0.000691 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.746309e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 2 2 3 3 3 4 5 5 5 6 6 7 7 8 8 9 9 10 11 11 12 12 13 13 14 15 15 15 16 16 17 17 18 18 19 3 31 4 5 7 4 6 20 9 6 21 22 23 24 8 12 10 11 10 25 15 13 16 14 26 14 17 27 28 29 30 18 32 19 33 19 34 35 1.4874 0.9923 1.3984 1.524 1.4249 1.5153 1.5583 1.1102 1.4102 1.559 1.1054 1.1079 1.1066 1.1047 1.4572 1.4448 1.4542 1.4797 1.4123 1.096 1.524 1.4516 1.4349 1.3765 1.095 1.442 1.4291 1.0963 1.107 1.1033 1.1046 1.403 1.0861 1.3979 1.0967 1.4205 1.0958 1.0953 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 4 4 5 1 1 1 4 4 6 2 2 3 2 2 2 6 6 21 3 3 3 5 5 23 2 2 8 7 7 10 4 4 10 8 8 9 8 8 13 7 7 14 11 11 14 12 12 13 10 10 10 28 28 29 11 11 18 13 13 19 16 16 19 17 17 18 1 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 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 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 31 5 7 7 4 6 20 6 20 20 3 9 9 6 21 22 21 22 22 5 23 24 23 24 24 8 12 12 10 11 11 10 25 25 9 15 15 13 16 16 14 26 26 14 17 17 13 27 27 28 29 30 29 30 30 18 32 32 19 33 33 19 34 34 18 35 35 108.2299 110.6874 120.5262 128.7506 107.0061 113.0024 108.898 102.8693 113.1353 111.8006 111.2404 120.0249 128.6123 102.8331 113.3866 110.2529 111.9251 111.2106 107.2761 105.7668 108.844 111.9724 109.3899 112.8665 107.9272 120.3527 118.7543 120.8807 117.601 117.1292 125.2592 121.7453 119.3941 118.8486 119.5611 125.4552 114.9347 119.3911 124.7606 115.8251 121.359 118.288 120.3421 120.4633 120.7621 118.7543 120.4616 120.9889 118.5318 112.7904 109.4047 112.3402 106.7592 107.9037 107.3531 122.4939 120.3906 117.0945 121.4021 118.2635 120.3291 120.7708 119.3006 119.9276 118.6652 120.7953 120.5311 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 31 31 31 5 5 7 7 4 4 4 7 7 7 4 4 5 5 1 1 6 6 20 20 1 1 1 4 4 4 20 20 20 2 2 3 3 2 2 2 21 21 21 22 22 22 2 2 12 12 2 2 8 8 7 7 11 11 7 7 10 10 4 4 25 25 8 8 8 9 9 9 8 8 16 16 8 8 13 13 7 7 26 26 11 11 17 17 11 11 14 14 11 11 32 32 13 13 33 33 16 16 34 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 3 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 3 3 3 4 4 4 4 5 5 5 5 5 5 7 7 7 7 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 9 9 9 9 6 6 6 6 6 6 6 6 6 8 8 8 8 12 12 12 12 10 10 10 10 11 11 11 11 10 10 10 10 15 15 15 15 15 15 13 13 13 13 16 16 16 16 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 4 6 20 3 9 3 9 6 21 22 6 21 22 8 12 8 12 2 9 2 9 2 9 5 23 24 5 23 24 5 23 24 10 25 10 25 3 23 24 3 23 24 3 23 24 10 11 10 11 14 26 14 26 9 15 9 15 13 16 13 16 8 15 8 15 28 29 30 28 29 30 14 17 14 17 18 32 18 32 13 27 13 27 12 27 12 27 19 33 19 33 19 34 19 34 18 35 18 35 17 35 17 176.3981 -71.0903 53.7838 0.314 176.6293 -177.694 -1.3786 15.3264 136.3741 -103.3312 -166.874 -45.8262 74.4685 -2.4283 176.3022 179.9615 -1.3081 103.455 -72.4616 -15.8226 168.2607 -136.6116 47.4717 -90.3791 152.1774 32.9412 24.6395 -92.8039 147.9598 146.3384 28.8949 -90.3413 2.6398 -176.0849 178.2433 -0.4814 -24.4571 92.6191 -147.2102 -146.4986 -29.4224 90.7483 93.5278 -149.396 -29.2253 4.8742 -176.2479 -173.829 5.049 -179.1436 -0.3381 -0.4201 178.3854 -3.6451 173.676 177.5779 -5.101 -6.2971 171.8735 172.4851 -9.3443 -0.03 -177.6237 178.7015 1.1077 74.3216 -167.0186 -47.8987 -108.2481 10.4118 129.5317 3.1389 -178.5214 -175.1914 3.1483 179.3126 -2.4032 -2.4582 175.826 -3.0453 178.5051 178.1735 -0.2761 1.6453 -179.8675 -176.7273 1.7599 -1.5551 179.2796 176.8125 -2.3528 0.1025 179.7344 -178.235 1.3969 -0.9203 -179.874 178.2279 -0.7258 1.6564 -179.387 -177.9732 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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10.406210 7.656548 9.822961 8.336354 8.795554 10.024877 6.242111 5.474589 7.809842 6.452730 3.995835 5.872619 3.460635 4.642254 6.441387 3.446653 2.172867 2.190500 1.095262 10.428220 8.751716 9.020524 10.256268 10.951291 8.599961 6.784837 4.752945 6.259602 7.506434 5.918598 11.382420 4.312820 2.512451 2.523703 0.000000 0.8687417 0.2399144 0.1933819 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= 215 216 216 216 216 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 10731 NPrTT= 55062 LenC2= 9675 LenP2D= 31929. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 1.87D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 216 216 216 216 216 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -769.385340833427 -769.492638557725 -0.107297724298 -769.681718093761 -0.189079536035 -769.691361574866 -0.009643481105 -769.697925625248 -0.006564050382 -769.699110725364 -0.001185100116 -769.699132805432 -0.000022080068 -769.699137700989 -0.000004895557 -769.699323171126 -0.000185470137 -769.699323390814 -0.000000219688 -769.699323409262 -0.000000018447 -769.699323664280 -0.000000255019 -769.699323671933 -0.000000007652 -769.699323672237 -0.000000000305 -769.699323672307 -0.000000000069 -769.699323672347 -0.000000000041 -769.699323672 16 7.671383545083e+02 -4.476304929038e+03 1.596629581903e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081689. IVT= 169136 IEndB= 169136 NGot= 939524096 MDV= 632987080 LenX= 632987080 LenY= 632937355 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.56359486e-01 1.61420866e-01 5.36418716e-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 8 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 0.003761163 -0.014010031 -0.035689101 -0.011579585 -0.002021621 -0.001800237 0.004741028 0.013692278 0.022720970 -0.008698185 0.014321549 -0.003336653 0.000951075 -0.000353012 0.004603106 -0.006449516 0.009642923 0.010445513 -0.010065476 -0.008915490 0.000400649 -0.004342187 -0.016402658 0.000538012 0.002384926 0.004200569 -0.000111381 -0.006168794 -0.025952103 0.002116828 0.002627567 -0.017531204 0.000714754 0.025743582 0.029118863 -0.001725805 0.013901316 -0.004107748 -0.000229898 -0.035024346 0.026357028 0.000000379 0.000914938 -0.013828925 0.000402597 0.019468097 -0.006925032 -0.000286515 0.017139566 0.001253436 -0.000619194 -0.007687658 -0.011413660 0.000651323 0.014523201 0.019580387 -0.001184770 -0.003958697 -0.007031132 0.008617909 0.002005372 0.008412367 0.000356263 -0.000436933 0.005623581 -0.005927965 -0.000915269 0.000736613 0.005615477 -0.008020049 0.000614865 -0.001526143 0.001781745 -0.006786826 -0.000116669 -0.005659791 0.002403036 -0.000001662 0.004906795 0.003364527 -0.000342634 0.011997921 -0.002146034 0.000092780 -0.008172836 0.001785005 -0.000073026 0.011907924 -0.002384042 -0.000658387 -0.016421553 0.001521477 -0.003836557 -0.013160346 -0.005034289 0.000567462 -0.001400463 0.006316299 -0.000210369 0.002429421 -0.005819883 0.000133201 0.006976045 0.001718886 -0.000300255 0.035689101 0.010359151 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -769.723315764290 -769.723328360126 -0.000012595837 -769.723328271781 0.000000088346 -769.723328399929 -0.000000128148 -769.723328410707 -0.000000010779 -769.723328412005 -0.000000001297 -769.723328411989 0.000000000015 -769.723328411992 -0.000000000003 -769.723328412 8 7.657471319916e+02 -4.429276355055e+03 1.573971856260e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081689. IVT= 169136 IEndB= 169136 NGot= 939524096 MDV= 632987080 LenX= 632987080 LenY= 632937355 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= 24753 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.754033 -9.952041 -9.918879 -9.918699 -9.914806 -9.913013 -9.911434 -9.903667 -9.903278 -9.902578 -9.902230 -9.901653 -9.900982 -9.899846 -9.899345 -9.899188 -9.898629 -9.896642 -9.889813 -0.918703 -0.800509 -0.778351 -0.742223 -0.732553 -0.689491 -0.684016 -0.661061 -0.650982 -0.626453 -0.601817 -0.563459 -0.557071 -0.542819 -0.522606 -0.501534 -0.471832 -0.456970 -0.453935 -0.442810 -0.428754 -0.412341 -0.403449 -0.391620 -0.384594 -0.375697 -0.369350 -0.361387 -0.360141 -0.347515 -0.346350 -0.335768 -0.331873 -0.326672 -0.317828 -0.310820 -0.303554 -0.298456 -0.285768 -0.278146 -0.273045 -0.266923 -0.245512 -0.228635 -0.214447 -0.197010 -0.184544 -0.066617 -0.058861 -0.022553 -0.004448 0.027913 0.053513 0.087317 0.091057 0.092561 0.098699 0.108533 0.112785 0.116098 0.122493 0.126570 0.133677 0.135319 0.141530 0.149977 0.153169 0.161907 0.173266 0.179525 0.179946 0.183907 0.192412 0.195422 0.209611 0.213645 0.220349 0.230786 0.233278 0.246300 0.249186 0.250824 0.255533 0.266992 0.268903 0.275806 0.287107 0.294467 0.300715 0.306286 0.314049 0.315813 0.326933 0.327169 0.339112 0.340550 0.347469 0.351342 0.353786 0.361340 0.362530 0.369545 0.376542 0.377982 0.387724 0.392762 0.394622 0.397870 0.411263 0.417506 0.423461 0.426759 0.430957 0.438934 0.445083 0.455104 0.458059 0.474348 0.478888 0.489254 0.491268 0.501821 0.514526 0.518291 0.536898 0.548796 0.563257 0.574096 0.580141 0.590328 0.604149 0.610872 0.620508 0.629143 0.654062 0.655728 0.666503 0.676540 0.693538 0.712850 0.738472 0.762319 0.783047 0.794931 0.830439 0.850553 0.866469 0.881231 0.902735 0.907731 0.927424 0.930924 0.953837 0.966284 0.980201 0.988561 0.997789 1.010218 1.019255 1.026103 1.046971 1.062932 1.095084 1.103041 1.119100 1.123265 1.135446 1.163832 1.172351 1.196163 1.199257 1.219658 1.241516 1.254095 1.259850 1.276023 1.307968 1.329765 1.409025 1.424012 1.444422 1.464267 1.501418 1.697428 22.280192 22.466149 22.522325 22.557316 22.576613 22.608308 22.618327 22.624701 22.651842 22.661962 22.682956 22.697171 22.718028 22.765011 22.766931 22.789814 22.798931 22.850912 41.504538 29.118761 15.959714 15.954844 15.954216 15.955626 15.953358 15.952851 15.951824 15.955029 15.955259 15.954252 15.952955 15.953612 15.956980 15.953560 15.957052 15.951451 15.953212 15.955156 2.509119 1.474679 1.495795 1.494704 1.498893 1.597057 1.564288 1.501235 1.635925 1.614725 1.541994 1.508052 1.474315 1.400614 1.531581 1.392215 1.481023 1.156515 1.339530 1.297380 1.244768 1.298604 1.163881 1.335452 1.256534 1.077314 1.317587 1.369329 1.351369 1.274059 1.016658 1.240853 1.276802 1.360005 1.349260 1.359879 1.240064 1.432671 1.558924 1.527550 1.226837 1.748367 1.159905 1.185354 2.189779 1.256806 1.245609 1.398079 1.454391 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0.65844 -0.23212 -2.80358 0.36842 0.07297 -0.24629 0.94053 -0.90145 -0.55028 -1.13447 -0.53842 -0.04249 -1.12400 -1.82640 1.36772 -0.32027 -1.53423 0.02458 -0.05015 -0.10054 0.03314 -0.02850 -0.05421 0.04370 0.00453 -0.01117 0.00308 -0.00499 0.01387 -0.00418 0.04058 0.02418 -0.10485 0.02704 0.03099 -0.02145 0.00002 1 O 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 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 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 1 O 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 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 1.13241 0.85941 0.94920 0.92171 1.01767 1.33556 1.06683 0.26019 0.53475 0.36688 1.17437 0.81366 0.75189 0.45715 0.92092 0.90779 0.76239 -0.07067 0.01466 0.21839 1.17446 0.81399 0.73836 0.63514 0.88859 0.90169 0.75042 0.16660 0.17379 0.04767 1.17434 0.81376 0.75590 0.40609 0.89505 0.93552 0.77975 -0.12880 -0.24679 0.21268 1.17425 0.81419 0.72183 0.65383 0.84893 0.90285 0.92480 0.09405 0.17077 0.21435 1.17432 0.81417 0.72468 0.63668 0.88806 0.84867 0.91633 0.16924 0.06885 0.24478 1.17432 0.81373 0.74733 0.50179 0.92243 0.91150 0.78052 -0.07794 -0.21670 0.21587 1.17435 0.81374 0.74405 0.53941 0.89987 0.90681 0.78231 -0.12458 -0.08347 0.22494 1.17436 0.81390 0.74921 0.58315 0.91889 0.93740 0.76477 0.22242 0.27829 0.25021 1.17440 0.81386 0.75074 0.42382 0.91398 0.89070 0.76523 -0.09598 -0.22961 0.20480 1.17436 0.81374 0.74748 0.50805 0.90699 0.91072 0.77442 -0.10697 -0.12115 0.20908 1.17435 0.81393 0.74858 0.57561 0.94126 0.92077 0.76039 0.11665 0.14262 0.25057 1.17435 0.81380 0.75412 0.45563 0.92405 0.91261 0.76932 -0.10785 -0.31730 0.19966 1.17436 0.81394 0.74923 0.57611 0.93635 0.92208 0.76195 0.19527 0.13355 0.25108 1.17419 0.81422 0.72164 0.76104 0.93649 0.87534 0.91868 0.27889 0.18961 0.22700 1.17436 0.81394 0.75256 0.54978 0.92214 0.93868 0.76017 0.01246 0.16984 0.25384 1.17437 0.81398 0.75148 0.56770 0.91536 0.93718 0.76264 0.08235 0.19618 0.25354 1.17440 0.81410 0.75250 0.53676 0.92794 0.92043 0.76041 0.06890 0.07993 0.24596 1.17440 0.81413 0.75292 0.54264 0.94071 0.91185 0.75770 0.14189 -0.02074 0.23899 0.51730 0.27143 0.51315 0.26463 0.51006 0.24726 0.51260 0.26710 0.51282 0.26597 0.51685 0.23770 0.51828 0.24012 0.51630 0.24796 0.51032 0.26424 0.51423 0.23962 0.50894 0.24644 0.49147 0.17285 0.52239 0.23207 0.51696 0.24226 0.51665 0.25818 0.51629 0.25442 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 O 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 -0.444604 0.049422 -0.290718 0.402497 -0.519857 -0.485780 0.227146 0.122562 -0.692611 0.388066 0.183275 -0.444731 0.421610 -0.513924 -0.897118 -0.347768 -0.454777 -0.281319 -0.254480 0.211265 0.222216 0.242675 0.220294 0.221208 0.245447 0.241608 0.235741 0.225437 0.246148 0.244616 0.335685 0.245534 0.240777 0.225169 0.229288 0.00000 -5.16829677e-01 1.70486822e-01 5.52101557e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3136 0.4333 1.4033 1.9705 -87.6701 -98.7551 -118.6640 -2.5881 -5.1551 -2.6781 14.0263 2.9413 -16.9676 -2.5881 -5.1551 -2.6781 -57.3124 8.7962 -1.4331 15.2938 7.8038 9.3189 -2.6471 3.8335 -1.2753 -0.3523 -4473.4197 -1556.4712 -230.6135 62.7117 28.6143 49.1564 -11.0547 5.5588 6.3897 -1128.3895 -1036.4306 -329.2142 -36.1347 0.6354 -3.7510 0 -769.7233284 7.978E-9 4.782E-6 10.4282103,2.1867823,-12.6149925,-1.9241667,-3.8327052,-1.991088 C01[X(C18H16O1)] -0.5168297 0.1704868 0.5521016 @ -0.000003118 0.000001477 0.000007732 0.000005684 0.000008683 -0.000000456 -0.000001048 0.000001154 -0.000010749 -0.000001361 0.000000928 0.000003184 -0.000004850 -0.000000061 0.000003731 0.000003552 0.000001131 0.000007139 0.000001024 -0.000010502 -0.000004671 -0.000002970 -0.000004605 0.000011390 -0.000005157 -0.000000178 0.000003993 0.000011970 -0.000002933 -0.000000902 0.000001000 -0.000004529 0.000005791 -0.000002903 0.000008664 0.000001710 -0.000006203 -0.000010988 -0.000005482 0.000004663 0.000004422 0.000000107 -0.000012831 0.000000674 -0.000016933 -0.000004440 -0.000004523 -0.000003852 0.000007087 0.000003583 -0.000003134 -0.000002750 -0.000003603 -0.000000817 0.000006882 0.000004525 -0.000003111 0.000000298 0.000000421 0.000006058 0.000002738 0.000002494 0.000002022 0.000002222 0.000000288 0.000001352 -0.000001343 0.000002433 0.000002271 -0.000003842 0.000002648 0.000002590 -0.000001571 0.000000778 -0.000000426 0.000002684 0.000000177 -0.000001919 0.000001245 -0.000000094 -0.000001913 0.000001609 0.000000214 0.000005742 -0.000003748 -0.000001557 0.000001288 -0.000004237 -0.000001048 -0.000003503 -0.000004283 0.000003865 -0.000002920 0.000011673 0.000004037 0.000001726 0.000000415 -0.000001462 -0.000001623 0.000000085 -0.000003728 -0.000002447 0.000001824 -0.000002785 -0.000002966 232.1919999999999 AuxInfo=1/0/N:15,19,18,17,16,14,12,5,6,9,10,13,11,2,7,4,3,8,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3/rA:35OC3CC3CCC3C3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHHH/rB:;s1;s2s3;s2;s3s5;s2;s7;s4;s8s9;s8;s7;s11;s12s13;s10;s11;s13;s16;s17s18;s3;s5;s5;s6;s6;s9;s12;s14;s15;s15;s15;s1;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000170444 EM64L-G09RevD.01 6-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C18H16O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 232.1919999999999 0 1 AuxInfo=1/0/N:15,19,18,17,16,14,12,5,6,9,10,13,11,2,7,4,3,8,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3/rA:35OC3CC3CCC3C3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHHH/rB:;s1;s2s3;s2;s3s5;s2;s7;s4;s8s9;s8;s7;s11;s12s13;s10;s11;s13;s16;s17s18;s3;s5;s5;s6;s6;s9;s12;s14;s15;s15;s15;s1;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30962.inp" -scrdir="/scratch/" chk=000170444-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 000170444 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 16 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 15.9949146 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000048 0.000011 0.002166 0.000624 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -6.556014e-08 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1319.8339982514 222 520 222 66 66 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 35 35 35 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 0 232.1919999999999 AuxInfo=1/0/N:15,19,18,17,16,14,12,5,6,9,10,13,11,2,7,4,3,8,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3/rA:35OC3CC3CCC3C3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHHH/rB:;s1;s2s3;s2;s3s5;s2;s7;s4;s8s9;s8;s7;s11;s12s13;s10;s11;s13;s16;s17s18;s3;s5;s5;s6;s6;s9;s12;s14;s15;s15;s15;s1;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.259030 0.000000 1.487421 2.405604 0.000000 2.413930 1.398355 1.515325 0.000000 3.274534 1.524026 2.485770 2.404949 0.000000 2.540098 2.410128 1.558272 2.403386 1.559035 0.000000 4.491476 1.424917 3.755063 2.451518 2.659248 3.803357 0.000000 5.030641 2.500441 4.377399 2.872490 3.960725 4.842412 1.457178 0.000000 3.209994 2.432633 2.636695 1.410247 3.739199 3.784320 2.827932 2.477058 0.000000 4.461717 2.853588 3.910349 2.465619 4.363287 4.811884 2.490304 1.454202 1.412313 0.000000 6.473412 3.822527 5.847937 4.348745 5.163947 6.206534 2.505888 1.479739 3.868625 2.605522 0.000000 5.551772 2.469561 4.863422 3.756435 3.075020 4.520917 1.444843 2.524308 4.270129 3.824548 2.876737 0.000000 7.207800 4.284245 6.577637 5.166411 5.343753 6.627911 2.860247 2.530823 5.002373 3.895905 1.451591 2.446806 0.000000 6.786312 3.739270 6.141236 4.908693 4.451361 5.887556 2.460173 2.910075 5.144124 4.356990 2.511765 1.376538 1.442009 0.000000 5.494186 4.369338 5.111074 3.805514 5.867713 6.198986 3.933906 2.647336 2.476293 1.524004 3.194476 5.159071 4.631020 5.433671 0.000000 7.447758 5.068766 6.856249 5.342545 6.487330 7.398131 3.856592 2.582541 4.545338 3.143222 1.434853 4.302947 2.445522 3.780967 3.030068 0.000000 8.610850 5.711682 8.002162 6.576836 6.728871 8.041662 4.288519 3.846671 6.316039 5.102862 2.504335 3.733628 1.429140 2.470743 5.564090 2.809187 0.000000 8.792806 6.298868 8.210238 6.695528 7.643294 8.661635 4.987936 3.866505 5.945085 4.542942 2.488036 5.123799 2.824127 4.264022 4.322635 1.403045 2.424262 0.000000 9.323518 6.584900 8.730898 7.242083 7.762049 8.960760 5.177775 4.379422 6.724202 5.378295 2.900637 4.908274 2.465424 3.763372 5.457012 2.454750 1.397873 1.420537 0.000000 2.124746 3.273712 1.110167 2.202411 3.408844 2.223872 4.546173 4.987353 2.958626 4.313113 6.449845 5.724428 7.296957 6.965631 5.331513 7.324764 8.702604 8.703477 9.335624 0.000000 4.334243 2.209528 3.406207 3.270810 1.105417 2.222507 2.973599 4.361511 4.533559 4.988755 5.378813 2.982672 5.339778 4.292340 6.509324 6.735813 6.648467 7.787067 7.764734 4.177391 0.000000 3.333378 2.172313 3.030880 3.030841 1.107860 2.215340 3.087626 4.401705 4.291208 4.861849 5.524209 3.270007 5.575494 4.584555 6.330285 6.884836 6.918568 7.987389 8.013859 4.071588 1.782326 0.000000 3.426713 2.927338 2.183279 2.916743 2.191049 1.106602 4.204847 5.195032 4.187892 5.174530 6.506659 4.883358 6.927395 6.208669 6.532476 7.649452 8.310675 8.894229 9.204955 2.385075 2.397542 3.070534 0.000000 2.662117 3.346841 2.221891 3.336110 2.233718 1.104715 4.721155 5.814286 4.692809 5.774487 7.169035 5.304263 7.518614 6.680140 7.133725 8.391125 8.923744 9.644177 9.895876 2.794210 2.807148 2.444547 1.788168 0.000000 3.251491 3.419937 2.902899 2.169645 4.571193 4.304523 3.922988 3.466653 1.096032 2.165564 4.763373 5.363757 5.990693 6.218342 2.617963 5.226085 7.251698 6.620732 7.533734 2.907822 5.421777 5.096786 4.675524 5.109729 0.000000 5.547352 2.664508 4.876525 4.058737 2.671533 4.208413 2.187691 3.501063 4.865073 4.674616 3.971444 1.094962 3.444607 2.148632 6.090982 5.396953 4.616710 6.187914 5.874860 5.787014 2.346232 2.724735 4.573948 4.840777 5.936095 0.000000 7.638921 4.624895 7.018199 5.878549 5.091695 6.595444 3.460575 4.005989 6.209386 5.451911 3.493157 2.156573 2.188962 1.096325 6.506335 4.632927 2.669145 4.863085 4.064647 7.875489 4.775133 5.113490 6.897978 7.302511 7.289706 2.494149 0.000000 6.315905 4.956434 5.742853 4.443812 6.454548 6.760840 4.438203 3.100164 3.161302 2.203446 3.378085 5.590912 4.816648 5.748179 1.107038 2.900821 5.608408 4.083775 5.331657 5.831898 6.971133 7.040699 6.932948 7.760471 3.269472 6.559339 6.798668 0.000000 5.206153 4.770959 4.986782 3.910934 6.184605 6.271518 4.628523 3.516183 2.506299 2.158022 4.252240 5.953097 5.669906 6.373505 1.103276 4.119953 6.642289 5.378432 6.537113 5.068328 6.939651 6.628775 6.633865 7.131932 2.173870 6.800628 7.455898 1.774012 0.000000 6.074558 4.914504 5.863356 4.523526 6.409589 6.906241 4.280039 2.931523 3.285966 2.196015 3.104227 5.333431 4.460280 5.402749 1.104601 2.726735 5.222693 3.856706 4.994585 6.209605 7.057092 6.725793 7.342098 7.795721 3.486384 6.316441 6.418743 1.788161 1.778855 0.000000 0.992282 4.086215 2.029898 3.276629 3.831517 2.803923 5.390793 5.991409 4.100908 5.405325 7.442811 6.389629 8.152016 7.665397 6.396949 8.421313 9.562490 9.772165 10.298698 2.340106 4.815749 3.853702 3.593986 2.583531 4.018042 6.278435 8.478814 7.186366 6.031531 7.008418 0.000000 7.312073 5.276715 6.742987 5.265163 6.769805 7.480603 4.264986 2.842019 4.240079 2.868645 2.194319 4.993683 3.445773 4.687301 2.292827 1.086063 3.893365 2.129817 3.416357 7.080110 7.122544 7.233149 7.708045 8.489576 4.725457 6.074711 5.612571 1.961766 3.326020 2.061628 8.265392 0.000000 9.242792 6.274403 8.639868 7.282448 7.105948 8.512475 4.885361 4.704471 7.176095 6.042059 3.484184 4.032255 2.174757 2.659311 6.609161 3.905629 1.096706 3.426582 2.169122 9.396441 6.905847 7.213559 8.778595 9.333442 8.157746 4.724744 2.386263 6.683590 7.676333 6.268950 10.168547 4.989767 0.000000 9.557245 7.220434 8.994559 7.485118 8.612874 9.550077 5.964947 4.742698 6.596736 5.192212 3.469261 6.194377 3.919658 5.359041 4.671707 2.161993 3.419434 1.095818 2.184486 9.410256 8.789415 8.984535 9.758863 10.549365 7.146162 7.265839 5.939804 4.279615 5.645997 4.147006 10.532258 2.434127 4.337517 0.000000 10.406210 7.656548 9.822961 8.336354 8.795553 10.024877 6.242111 5.474589 7.809842 6.452730 3.995835 5.872619 3.460635 4.642254 6.441386 3.446652 2.172866 2.190501 1.095262 10.428220 8.751715 9.020525 10.256267 10.951290 8.599961 6.784837 4.752945 6.259601 7.506435 5.918599 11.382421 4.312820 2.512451 2.523704 0.000000 C18H16O 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 0 232.1919999999999 AuxInfo=1/0/N:15,19,18,17,16,14,12,5,6,9,10,13,11,2,7,4,3,8,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3/rA:35OC3CC3CCC3C3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHHH/rB:;s1;s2s3;s2;s3s5;s2;s7;s4;s8s9;s8;s7;s11;s12s13;s10;s11;s13;s16;s17s18;s3;s5;s5;s6;s6;s9;s12;s14;s15;s15;s15;s1;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8687416 0.2399144 0.1933819 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= 10731 NPrTT= 55062 LenC2= 9675 LenP2D= 31929. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 1.87D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 216 216 216 216 216 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -769.437368438044 -769.527597620110 -0.090229182066 -769.698140518145 -0.170542898034 -769.712348569655 -0.014208051510 -769.721517021690 -0.009168452035 -769.723237535881 -0.001720514191 -769.723265949985 -0.000028414104 -769.723272053780 -0.000006103795 -769.723322505695 -0.000050451915 -769.723322521762 -0.000000016066 -769.723322754047 -0.000000232285 -769.723322927280 -0.000000173233 -769.723322936158 -0.000000008878 -769.723322936451 -0.000000000293 -769.723322936501 -0.000000000050 -769.723322936489 0.000000000012 -769.723322936 16 7.657471572327e+02 -4.429276316710e+03 1.573971838289e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=312082057. IVT= 169504 IEndB= 169504 NGot= 939524096 MDV= 632986712 LenX= 632986712 LenY= 632936987 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= 24753 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 939523520 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=311922918. 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.03D-14 1.00D-09 XBig12= 9.22D+02 2.11D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.03D-14 1.00D-09 XBig12= 1.74D+02 2.27D+00. 105 vectors produced by pass 2 Test12= 1.03D-14 1.00D-09 XBig12= 9.90D-01 7.20D-02. 105 vectors produced by pass 3 Test12= 1.03D-14 1.00D-09 XBig12= 3.31D-04 1.49D-03. 70 vectors produced by pass 4 Test12= 1.03D-14 1.00D-09 XBig12= 5.57D-08 2.37D-05. 7 vectors produced by pass 5 Test12= 1.03D-14 1.00D-09 XBig12= 8.94D-12 1.71D-07. 2 vectors produced by pass 6 Test12= 1.03D-14 1.00D-09 XBig12= 4.27D-15 5.01D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 499 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 210.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 327.915 -1.933 208.049 4.356 -5.800 96.230 634.142 -13.367 445.375 11.972 -20.763 160.799 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2878.800S Wed Sep 6 13:33:18 2017 -18.75403 -9.95204 -9.91888 -9.91870 -9.91481 -9.91301 -9.91144 -9.90367 -9.90328 -9.90258 -9.90223 -9.90165 -9.90098 -9.89985 -9.89934 -9.89919 -9.89863 -9.89664 -9.88981 -0.91870 -0.80051 -0.77835 -0.74222 -0.73255 -0.68949 -0.68402 -0.66106 -0.65098 -0.62645 -0.60182 -0.56346 -0.55707 -0.54282 -0.52261 -0.50153 -0.47183 -0.45697 -0.45394 -0.44281 -0.42875 -0.41234 -0.40345 -0.39162 -0.38459 -0.37570 -0.36935 -0.36139 -0.36014 -0.34752 -0.34635 -0.33577 -0.33187 -0.32667 -0.31783 -0.31082 -0.30355 -0.29846 -0.28577 -0.27815 -0.27304 -0.26692 -0.24551 -0.22863 -0.21445 -0.19701 -0.18454 -0.06662 -0.05886 -0.02255 -0.00445 0.02791 0.05351 0.08732 0.09106 0.09256 0.09870 0.10853 0.11279 0.11610 0.12249 0.12657 0.13368 0.13532 0.14153 0.14998 0.15317 0.16191 0.17327 0.17953 0.17995 0.18391 0.19241 0.19542 0.20961 0.21365 0.22035 0.23079 0.23328 0.24630 0.24919 0.25083 0.25553 0.26699 0.26890 0.27581 0.28711 0.29447 0.30072 0.30629 0.31405 0.31582 0.32694 0.32717 0.33911 0.34055 0.34747 0.35134 0.35379 0.36134 0.36253 0.36954 0.37654 0.37798 0.38772 0.39276 0.39463 0.39787 0.41126 0.41751 0.42346 0.42676 0.43096 0.43894 0.44509 0.45510 0.45806 0.47435 0.47889 0.48925 0.49127 0.50182 0.51453 0.51829 0.53690 0.54880 0.56326 0.57410 0.58014 0.59032 0.60415 0.61087 0.62051 0.62914 0.65406 0.65573 0.66650 0.67654 0.69354 0.71285 0.73847 0.76232 0.78305 0.79493 0.83044 0.85055 0.86647 0.88123 0.90273 0.90773 0.92742 0.93092 0.95384 0.96628 0.98020 0.98856 0.99779 1.01022 1.01926 1.02610 1.04697 1.06293 1.09508 1.10304 1.11910 1.12327 1.13545 1.16383 1.17235 1.19616 1.19926 1.21965 1.24152 1.25409 1.25985 1.27603 1.30797 1.32977 1.40902 1.42401 1.44442 1.46427 1.50142 1.69743 22.28019 22.46615 22.52233 22.55732 22.57661 22.60831 22.61833 22.62470 22.65184 22.66196 22.68296 22.69717 22.71803 22.76501 22.76693 22.78981 22.79893 22.85091 41.50454 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 O 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 -0.444603 0.049458 -0.290711 0.402478 -0.519860 -0.485792 0.227089 0.122521 -0.692588 0.388062 0.183309 -0.444702 0.421633 -0.513913 -0.897115 -0.347759 -0.454770 -0.281329 -0.254486 0.211264 0.222214 0.242674 0.220296 0.221208 0.245442 0.241606 0.235741 0.225433 0.246145 0.244613 0.335685 0.245522 0.240773 0.225171 0.229289 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O C C C C C C C C C C C C C C C C C C -0.108917 0.049458 -0.079447 0.402478 -0.054972 -0.044288 0.227089 0.122521 -0.447146 0.388062 0.183309 -0.203095 0.421633 -0.278172 -0.180924 -0.102237 -0.213997 -0.056158 -0.025197 0.00000 -5.19224230e-01 -1.62077166e-01 -5.52401877e-01 3.27915004e+02 -1.93270772e+00 2.08049416e+02 4.35639915e+00 -5.79954827e+00 9.62300826e+01 -6.4931 -4.1976 -2.4161 -0.0007 0.0002 0.0004 30.6978 60.6723 71.4608 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 30.6776 60.6642 71.4464 125.4327 138.4641 179.4658 215.1110 246.5626 265.2085 272.4844 291.5304 316.9882 335.6616 347.3732 400.8309 412.7858 435.1629 463.1398 485.9644 499.6576 533.3053 547.3327 570.5826 604.7091 617.4147 640.5567 676.6488 717.5914 742.2626 756.3957 762.2505 789.3853 815.4786 827.1268 844.6578 859.3228 882.9737 890.9372 897.4874 948.8607 954.1313 971.0798 980.4640 981.4639 990.5600 1025.4297 1028.7465 1041.4192 1044.8734 1050.3377 1092.2272 1140.3371 1151.0366 1159.3967 1172.7750 1179.7502 1185.7591 1228.3827 1233.7523 1251.9655 1271.3530 1277.4033 1297.1350 1303.8772 1312.7250 1350.9895 1367.2098 1390.1929 1396.1981 1401.9039 1415.2863 1433.3203 1448.9488 1458.9277 1462.7716 1486.1569 1495.3211 1503.8342 1540.2900 1591.7023 1602.3719 1620.7071 1634.6798 2967.2662 2969.5690 2985.0173 3004.6830 3039.7006 3052.1496 3069.8847 3078.2662 3119.4802 3124.1482 3128.4222 3133.1083 3153.3300 3158.0923 3245.3840 3538.7330 3.6149 4.3706 3.5034 4.6871 2.3975 4.1679 3.6540 4.3025 1.1835 2.8967 5.0251 2.8316 1.4636 2.4653 3.2282 2.8139 4.8999 4.4246 4.0371 3.5555 3.6708 6.4712 3.6774 4.2936 3.9142 3.2159 5.2398 2.8542 2.9271 2.4172 1.7213 3.0935 2.0111 3.9731 2.1947 4.5332 1.7274 1.5834 2.0840 3.0667 1.3918 4.6840 1.7359 1.8065 1.3723 2.3733 1.9545 1.9978 1.6046 2.2742 3.0284 1.7063 1.2494 1.4503 1.2279 1.1207 1.2290 1.5479 2.0543 1.3548 1.7264 1.6742 2.0572 2.1463 1.4243 2.0253 4.3430 4.0776 4.5103 1.2746 2.1721 3.2247 1.2216 1.9370 1.1507 1.0579 1.1202 3.6665 4.3987 8.3878 6.4927 6.4182 7.1276 1.0835 1.0396 1.0604 1.0662 1.0987 1.0952 1.1032 1.0987 1.0868 1.0865 1.0914 1.0907 1.0974 1.0993 1.0895 1.0661 0.0020 0.0095 0.0105 0.0434 0.0271 0.0791 0.0996 0.1541 0.0490 0.1267 0.2516 0.1676 0.0972 0.1753 0.3056 0.2825 0.5467 0.5592 0.5617 0.5230 0.6151 1.1422 0.7054 0.9251 0.8791 0.7775 1.4135 0.8660 0.9502 0.8148 0.5893 1.1357 0.7880 1.6015 0.9225 1.9723 0.7935 0.7405 0.9890 1.6268 0.7465 2.6024 0.9832 1.0253 0.7933 1.4704 1.2187 1.2766 1.0322 1.4782 2.1286 1.3073 0.9753 1.1486 0.9950 0.9190 1.0181 1.3761 1.8424 1.2512 1.6441 1.6096 2.0394 2.1498 1.4461 2.1779 4.7831 4.6430 5.1802 1.4759 2.5634 3.9032 1.5110 2.4291 1.4507 1.3766 1.4758 4.8854 6.1486 12.5205 9.8221 9.9328 11.2218 5.6205 5.4012 5.5671 5.6713 5.9815 6.0112 6.1255 6.1341 6.2309 6.2481 6.2932 6.3084 6.4291 6.4599 6.7611 7.8658 0.1058 0.4425 1.2663 2.9814 2.5541 2.9232 2.8442 3.5040 118.4384 14.4194 1.8698 1.7688 2.7612 2.8128 0.3159 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