Gaussian 09 GINC-KIMIK2100 CBGUSER 000152023 EM64L-G09RevD.01 2-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 288.2121999999998 0 1 AuxInfo=1/0/N:23,22,21,20,18,19,16,12,14,13,10,6,8,9,5,4,15,17,7,11,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:33OOOC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s4s5;s1s4;s4;s5;s5;s1s7;s8s10;s9;s9;s2s8;s6;s3s11s15;s10;s13s16;s14s18;s13;s14;s21s22;s12;s16;s18;s19;s20;s21;s22;s23;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19586.inp" -scrdir="/scratch/" chk=000152023.chk nprocshared=8 mem=21GB #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 000152023 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 12.0000000 12.0000000 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 0 0 0 0 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 (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 3 3 4 4 4 5 5 5 6 7 8 8 9 9 10 10 11 12 13 13 14 14 15 16 16 18 18 19 20 21 21 22 22 23 7 11 15 32 17 33 6 7 8 6 9 10 16 11 12 15 13 14 12 18 17 24 19 21 20 22 17 19 25 20 26 27 28 23 29 23 30 31 1.3581 1.3631 1.3682 0.9707 1.3617 0.973 1.4247 1.4019 1.4171 1.4177 1.4214 1.4134 1.4114 1.4181 1.3996 1.4086 1.413 1.4156 1.4003 1.4013 1.3831 1.0882 1.3967 1.4027 1.3988 1.4026 1.3984 1.3964 1.0885 1.3944 1.0885 1.088 1.088 1.3929 1.088 1.3928 1.088 1.0862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 17 6 6 7 6 6 9 4 4 5 1 4 4 4 12 5 5 13 5 5 12 1 7 8 8 10 9 9 19 9 9 20 2 2 8 6 6 19 3 3 11 10 10 20 13 13 16 14 14 18 13 13 23 14 14 23 21 21 22 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 32 33 7 8 8 9 10 10 5 16 16 4 11 12 15 15 13 14 14 12 18 18 17 17 10 24 24 19 21 21 20 22 22 8 17 17 19 25 25 11 15 15 20 26 26 16 27 27 18 28 28 23 29 29 23 30 30 22 31 31 109.5516 108.2846 122.3544 120.0585 117.585 120.5656 120.1763 119.258 119.2702 123.054 117.6729 121.4147 122.2647 119.4407 119.8758 120.6131 120.1773 120.3101 119.5126 119.6714 119.6367 120.6897 121.3193 118.7699 121.3357 121.202 117.4354 119.111 119.6621 121.227 119.2688 119.5978 121.1334 120.8543 118.1489 120.8825 121.8272 120.7839 117.3889 119.0862 120.8303 120.0432 120.9173 120.6029 118.4797 120.6459 120.6702 118.6838 120.6091 120.6678 118.7231 120.5665 120.6307 118.8029 120.5776 120.6255 118.7969 120.0835 119.9567 119.9598 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 32 32 33 33 7 7 8 8 6 6 8 8 6 6 7 7 9 9 10 10 6 6 10 10 6 6 9 9 4 4 5 5 4 4 4 15 15 4 4 12 12 5 5 14 14 5 5 13 13 5 5 18 18 5 5 12 12 1 1 7 7 9 9 21 21 9 9 19 19 9 9 22 22 9 9 20 20 2 2 8 8 6 6 25 25 10 10 26 26 13 13 29 29 14 14 30 30 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 21 21 21 21 22 22 22 22 15 15 17 17 6 6 6 6 7 7 7 7 8 8 8 8 6 6 6 6 9 9 9 9 10 10 10 10 16 16 16 16 11 12 12 12 12 15 15 15 15 13 13 13 13 14 14 14 14 12 12 12 12 18 18 18 18 17 17 17 17 19 19 19 19 21 21 21 21 20 20 20 20 22 22 22 22 17 17 17 17 19 19 19 19 20 20 20 20 23 23 23 23 23 23 23 23 8 17 11 15 5 16 5 16 1 11 1 11 12 15 12 15 4 16 4 16 13 14 13 14 12 18 12 18 19 25 19 25 17 10 24 10 24 2 17 2 17 19 21 19 21 20 22 20 22 8 24 8 24 20 26 20 26 3 15 3 15 16 27 16 27 23 29 23 29 18 28 18 28 23 30 23 30 3 11 3 11 13 27 13 27 14 28 14 28 22 31 22 31 21 31 21 31 37.2529 -146.5996 179.097 1.4042 178.3705 -0.9841 -2.1669 178.4785 -114.8651 174.5845 65.6597 -4.8908 2.5962 -174.3727 -177.916 5.1151 -179.3651 0.0241 0.5036 179.8928 -0.127 179.8439 -179.9969 -0.026 0.7251 -179.8169 -179.4045 0.0535 179.4759 -0.5261 0.1115 -179.8904 -1.2527 -1.3674 -179.4332 175.5786 -2.4871 176.7185 0.6767 -0.2143 -176.2561 0.0952 -179.9532 -179.8759 0.0757 -0.0264 179.9658 179.9447 -0.0632 -0.2947 177.8413 -179.7468 -1.6109 -0.0291 -179.904 179.4233 -0.4516 120.9411 -61.3475 -170.487 7.2243 0.0385 179.942 -179.9123 -0.0088 -0.0404 179.9844 179.9101 -0.065 0.0517 179.9836 -179.9403 -0.0084 0.0151 -179.9924 -179.9929 -0.0005 -5.5044 176.8248 170.6419 -7.0289 -0.1453 179.9494 179.8566 -0.0487 -0.0243 -179.9575 179.8532 -0.08 -0.0081 -179.9838 179.9675 -0.0081 0.0209 179.9965 -179.9718 0.0039 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 198 198 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 33 33 33 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= 12561 NPrTT= 66216 LenC2= 10984 LenP2D= 36356. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 9.67D-05 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00259 0.00471 0.01626 0.01852 0.01866 0.01891 0.01930 0.01968 0.01975 0.01997 0.02012 0.02022 0.02031 0.02037 0.02046 0.02063 0.02086 0.02089 0.02107 0.02111 0.02113 0.02122 0.02127 0.02135 0.02137 0.02152 0.02183 0.02199 0.02263 0.02721 0.04597 0.13289 0.15805 0.15994 0.16000 0.16000 0.16000 0.16002 0.16008 0.16077 0.16297 0.16615 0.19213 0.22131 0.22425 0.22680 0.23410 0.23522 0.23619 0.24506 0.24566 0.24870 0.24906 0.24954 0.25002 0.25259 0.25910 0.33289 0.34509 0.34986 0.34991 0.35033 0.35039 0.35040 0.35045 0.35077 0.35261 0.36376 0.38182 0.39453 0.40526 0.41502 0.41763 0.42005 0.42747 0.43565 0.43845 0.44400 0.44534 0.44811 0.45116 0.45266 0.45450 0.45565 0.45898 0.46014 0.46578 0.46647 0.49812 0.51676 0.52649 0.52807 0.53749 RFO step: Lambda=-1.12751025D-07. 1 2 0.00028565 0.00000046 0.00001379 0.00001378 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 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 2.97225 2.90018 2.67162 1.86624 2.61950 1.87934 2.72206 2.64264 2.79025 2.70188 2.71570 2.75316 2.71814 2.53738 2.70014 2.72831 2.72566 2.72655 2.66033 2.74137 2.63686 2.07694 2.72434 2.69631 2.74336 2.67750 2.70317 2.62304 2.07022 2.60884 2.07218 2.07129 2.07166 2.65755 2.07117 2.67666 2.07163 2.06961 1.96064 1.89522 2.25263 2.10985 1.91970 2.09252 2.09675 2.09372 2.07834 2.12011 2.08471 2.70815 2.23001 2.05354 2.09935 2.12951 2.09410 2.09924 2.08982 2.09684 2.06537 2.12094 2.68992 2.18248 2.12699 2.10646 2.04958 2.07196 2.08000 2.13119 2.07069 2.08171 2.13076 2.15187 1.95756 2.17321 2.10899 2.07053 2.10366 2.20514 2.14323 1.93470 2.11888 2.06496 2.09932 2.11397 2.07043 2.09876 2.11835 2.06400 2.10083 2.10499 2.07910 2.09909 2.10708 2.08235 2.09375 2.10271 2.09210 2.08837 0.30794 -2.79958 3.08143 -0.04238 -3.03656 0.09726 0.05162 -3.09775 -1.13580 -3.01556 2.05457 0.17481 -0.09866 3.00116 2.99881 -0.18455 3.13771 0.00373 0.01764 -3.11633 0.01035 -3.12422 3.13045 -0.00411 -0.03896 3.11165 3.12418 -0.00840 3.13484 -0.00554 -0.01456 3.12825 0.00740 0.07804 -3.04335 -3.02102 0.14078 -3.06751 0.03579 0.03045 3.13375 -0.01384 3.13752 3.12076 -0.01107 0.01030 -3.13827 -3.12428 0.01034 -0.01119 3.11083 3.12110 -0.04008 0.01515 -3.13362 -3.11729 0.01712 1.11070 -2.04688 2.98844 -0.16915 0.00320 -3.13097 3.13473 0.00055 0.00401 -3.14014 -3.12747 0.01156 -0.00377 3.13614 -3.13819 0.00173 -0.00254 -3.14120 3.13183 -0.00683 0.09186 -3.03441 -3.01517 0.14174 0.01105 -3.13808 -3.13178 0.00227 -0.00913 3.13418 3.13978 -0.00010 0.00384 -3.14147 -3.13515 0.00272 -0.00461 3.14070 3.13404 -0.00384 0.00001 0.00000 -0.00002 0.00001 -0.00003 0.00000 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00002 -0.00002 -0.00004 0.00001 -0.00006 0.00001 0.00001 0.00000 -0.00002 -0.00003 0.00000 -0.00003 0.00001 -0.00002 0.00001 0.00006 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00003 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00003 0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00003 0.00003 0.00004 0.00004 0.00001 0.00001 -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 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 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 0.00002 0.00003 0.00004 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 0.00000 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 0.00070 -0.00072 -0.00014 -0.00001 -0.00008 -0.00007 0.00008 -0.00008 0.00001 -0.00003 0.00002 -0.00002 -0.00012 0.00012 0.00002 -0.00013 0.00001 0.00000 -0.00001 -0.00010 -0.00017 0.00000 -0.00011 0.00002 -0.00009 0.00001 0.00015 0.00007 -0.00001 0.00004 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00000 -0.00004 -0.00007 0.00004 -0.00004 -0.00001 -0.00001 0.00003 -0.00002 0.00001 -0.00003 0.00001 -0.00014 0.00004 0.00000 -0.00002 0.00003 -0.00001 -0.00002 0.00003 -0.00004 0.00003 0.00001 0.00102 0.00003 0.00004 0.00002 -0.00005 0.00001 -0.00002 0.00002 0.00002 -0.00002 0.00000 0.00006 -0.00015 0.00008 0.00001 0.00011 -0.00012 0.00002 -0.00006 0.00005 0.00000 0.00008 -0.00008 -0.00001 0.00010 -0.00010 -0.00001 0.00008 -0.00007 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00009 0.00013 0.00108 0.00065 0.00012 0.00022 -0.00012 -0.00002 -0.00045 0.00058 -0.00023 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-0.00009 0.00007 -0.00018 0.00012 0.00000 0.00006 -0.00007 0.00000 0.00009 -0.00009 0.00001 0.00006 -0.00007 0.00000 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00113 0.00124 0.00162 0.00117 0.00054 0.00065 -0.00024 -0.00013 -0.00012 0.00134 0.00060 0.00205 0.00015 0.00008 -0.00049 -0.00056 0.00015 0.00005 0.00020 0.00009 0.00000 0.00002 -0.00004 -0.00003 -0.00008 -0.00008 -0.00003 -0.00003 -0.00016 -0.00012 -0.00005 -0.00001 -0.00305 -0.00003 0.00011 0.00005 0.00019 0.00017 0.00004 0.00009 -0.00003 -0.00004 -0.00003 -0.00006 -0.00005 0.00006 0.00003 0.00007 0.00005 0.00000 -0.00014 0.00000 -0.00014 0.00007 0.00003 0.00007 0.00003 -0.00179 -0.00138 0.00163 0.00203 0.00003 0.00002 0.00002 0.00001 0.00002 0.00000 0.00003 0.00001 -0.00002 -0.00002 0.00000 0.00001 -0.00002 0.00000 -0.00005 -0.00003 -0.00036 -0.00075 -0.00024 -0.00063 0.00001 0.00003 -0.00003 -0.00001 -0.00004 -0.00004 -0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00002 0.00000 0.00001 -0.00002 -0.00001 2.97303 2.89935 2.67155 1.86626 2.61946 1.87932 2.72215 2.64251 2.79025 2.70188 2.71572 2.75323 2.71804 2.53720 2.70016 2.72810 2.72570 2.72658 2.66033 2.74130 2.63674 2.07694 2.72424 2.69636 2.74329 2.67751 2.70341 2.62311 2.07022 2.60887 2.07218 2.07129 2.07166 2.65753 2.07117 2.67667 2.07163 2.06962 1.96066 1.89520 2.25273 2.10979 1.91962 2.09249 2.09679 2.09370 2.07833 2.12010 2.08474 2.70784 2.23021 2.05363 2.09923 2.12953 2.09409 2.09923 2.08984 2.09682 2.06538 2.12096 2.69147 2.18232 2.12694 2.10639 2.04968 2.07196 2.07997 2.13121 2.07071 2.08169 2.13076 2.15182 1.95754 2.17327 2.10899 2.07062 2.10357 2.20521 2.14305 1.93482 2.11888 2.06502 2.09926 2.11396 2.07053 2.09867 2.11836 2.06406 2.10076 2.10499 2.07908 2.09910 2.10709 2.08234 2.09376 2.10273 2.09209 2.08837 0.30907 -2.79834 3.08305 -0.04122 -3.03602 0.09791 0.05138 -3.09788 -1.13592 -3.01422 2.05516 0.17686 -0.09851 3.00125 2.99832 -0.18511 3.13786 0.00378 0.01784 -3.11624 0.01035 -3.12420 3.13041 -0.00414 -0.03904 3.11157 3.12414 -0.00843 3.13467 -0.00566 -0.01461 3.12824 0.00435 0.07801 -3.04324 -3.02097 0.14097 -3.06734 0.03583 0.03055 3.13372 -0.01388 3.13749 3.12071 -0.01111 0.01036 -3.13824 -3.12421 0.01039 -0.01119 3.11069 3.12109 -0.04021 0.01522 -3.13358 -3.11722 0.01716 1.10892 -2.04827 2.99006 -0.16712 0.00323 -3.13096 3.13475 0.00056 0.00404 -3.14014 -3.12744 0.01157 -0.00380 3.13612 -3.13818 0.00174 -0.00256 -3.14120 3.13178 -0.00686 0.09150 -3.03515 -3.01542 0.14111 0.01107 -3.13805 -3.13181 0.00226 -0.00917 3.13413 3.13978 -0.00011 0.00384 -3.14148 -3.13513 0.00273 -0.00461 3.14070 3.13402 -0.00385 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000062 0.000013 0.001833 0.000286 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.833632e-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 1 1 2 2 3 3 4 4 4 5 5 5 6 7 8 8 9 9 10 10 11 12 13 13 14 14 15 16 16 18 18 19 20 21 21 22 22 23 7 11 15 32 17 33 6 7 8 6 9 10 16 11 12 15 13 14 12 18 17 24 19 21 20 22 17 19 25 20 26 27 28 23 29 23 30 31 1.5728 1.5347 1.4138 0.9876 1.3862 0.9945 1.4405 1.3984 1.4765 1.4298 1.4371 1.4569 1.4384 1.3427 1.4289 1.4438 1.4424 1.4428 1.4078 1.4507 1.3954 1.0991 1.4417 1.4268 1.4517 1.4169 1.4305 1.3881 1.0955 1.3805 1.0965 1.0961 1.0963 1.4063 1.096 1.4164 1.0963 1.0952 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 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 15 17 6 6 7 6 6 9 4 4 5 1 4 4 4 12 5 5 13 5 5 12 1 7 8 8 10 9 9 19 9 9 20 2 2 8 6 6 19 3 3 11 10 10 20 13 13 16 14 14 18 13 13 23 14 14 23 21 21 22 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 32 33 7 8 8 9 10 10 5 16 16 4 11 12 15 15 13 14 14 12 18 18 17 17 10 24 24 19 21 21 20 22 22 8 17 17 19 25 25 11 15 15 20 26 26 16 27 27 18 28 28 23 29 29 23 30 30 22 31 31 112.3363 108.5883 129.066 120.8856 109.9905 119.8925 120.1347 119.9613 119.0802 121.4734 119.4449 155.1656 127.7701 117.6591 120.2842 122.0117 119.9828 120.2778 119.7381 120.14 118.337 121.5209 154.121 125.0471 121.8673 120.691 117.4321 118.7143 119.175 122.1082 118.6421 119.2734 122.0833 123.2929 112.1598 124.516 120.836 118.6328 120.5311 126.3454 122.798 110.8501 121.4027 118.3136 120.2824 121.1213 118.6271 120.2503 121.3728 118.2584 120.3687 120.607 119.1236 120.2692 120.7266 119.3101 119.9631 120.4765 119.8683 119.6549 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 32 32 33 33 7 7 8 8 6 6 8 8 6 6 7 7 9 9 10 10 6 6 10 10 6 6 9 9 4 4 5 5 4 4 4 15 15 4 4 12 12 5 5 14 14 5 5 13 13 5 5 18 18 5 5 12 12 1 1 7 7 9 9 21 21 9 9 19 19 9 9 22 22 9 9 20 20 2 2 8 8 6 6 25 25 10 10 26 26 13 13 29 29 14 14 30 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 21 21 21 21 22 22 22 15 15 17 17 6 6 6 6 7 7 7 7 8 8 8 8 6 6 6 6 9 9 9 9 10 10 10 10 16 16 16 16 11 12 12 12 12 15 15 15 15 13 13 13 13 14 14 14 14 12 12 12 12 18 18 18 18 17 17 17 17 19 19 19 19 21 21 21 21 20 20 20 20 22 22 22 22 17 17 17 17 19 19 19 19 20 20 20 20 23 23 23 23 23 23 23 8 17 11 15 5 16 5 16 1 11 1 11 12 15 12 15 4 16 4 16 13 14 13 14 12 18 12 18 19 25 19 25 17 10 24 10 24 2 17 2 17 19 21 19 21 20 22 20 22 8 24 8 24 20 26 20 26 3 15 3 15 16 27 16 27 23 29 23 29 18 28 18 28 23 30 23 30 3 11 3 11 13 27 13 27 14 28 14 28 22 31 22 31 21 31 21 17.6437 -160.4044 176.5529 -2.4283 -173.982 5.5725 2.9577 -177.4878 -65.0765 -172.7786 117.7179 10.0158 -5.6529 171.9541 171.8191 -10.5739 179.7774 0.2137 1.0109 -178.5528 0.5929 -179.0043 179.3616 -0.2357 -2.2321 178.2845 179.0022 -0.4812 179.6131 -0.3172 -0.834 179.2357 0.4239 4.4713 -174.3709 -173.0916 8.0662 -175.7554 2.0506 1.7449 179.5508 -0.7928 179.7665 178.8066 -0.634 0.5902 -179.8094 -179.0081 0.5924 -0.641 178.2372 178.8256 -2.2962 0.8682 -179.543 -178.6078 0.9811 63.6386 -117.2777 171.2249 -9.6914 0.1832 -179.3916 179.6066 0.0317 0.23 -179.917 -179.1908 0.6622 -0.2162 179.6877 -179.8049 0.099 -0.1453 -179.9776 179.4409 -0.3914 5.2632 -173.8588 -172.7567 8.1213 0.6333 -179.7987 -179.4377 0.1303 -0.523 179.5751 179.8962 -0.0058 0.2201 -179.993 -179.6311 0.1557 -0.2641 179.9487 179.5672 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 288.2121999999998 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1.17436 0.81362 0.77184 0.59401 0.89288 0.86072 0.78209 -0.08403 0.14452 0.06108 1.17423 0.81366 0.75204 0.42259 0.92618 0.93923 0.79885 -0.10738 -0.41595 0.21379 1.17422 0.81358 0.74963 0.45837 0.93149 0.93438 0.78945 -0.05423 -0.00894 0.21029 1.17426 0.81367 0.75859 0.38670 0.94491 0.93994 0.76971 -0.12471 -0.41343 0.18243 1.17431 0.81377 0.76552 0.56820 0.92487 0.87136 0.75538 0.02494 0.08308 0.04788 1.17424 0.81386 0.73999 0.59174 0.92804 0.92964 0.79934 0.38179 0.19250 0.28347 1.17425 0.81373 0.75967 0.37678 0.94407 0.93706 0.77914 -0.12086 -0.38866 0.19701 1.17425 0.81375 0.75892 0.37157 0.94062 0.93688 0.78174 -0.20498 -0.27390 0.19922 1.17424 0.81384 0.75967 0.33426 0.94187 0.78162 0.87927 0.16246 0.09618 0.23689 1.17433 0.81391 0.74925 0.57947 0.94294 0.93621 0.75383 0.12628 0.13347 0.22889 1.17430 0.81387 0.77795 0.24488 0.79592 0.95542 0.83773 0.03616 0.07620 0.20351 1.17431 0.81392 0.74819 0.57377 0.93497 0.94017 0.76608 0.17543 0.16720 0.24937 1.17434 0.81390 0.75053 0.57472 0.93635 0.94520 0.75063 0.19392 0.14024 0.24439 1.17434 0.81391 0.75100 0.57482 0.94404 0.93811 0.74901 0.21989 0.10528 0.24149 1.17434 0.81394 0.75307 0.55378 0.92848 0.94946 0.75444 0.08451 0.21256 0.24276 1.17434 0.81395 0.75266 0.55507 0.93177 0.94440 0.75598 0.10102 0.19061 0.24432 1.17436 0.81408 0.75358 0.52805 0.95143 0.92682 0.75440 0.14920 -0.04160 0.23808 0.52178 0.26537 0.51660 0.22229 0.52010 0.23134 0.51862 0.23321 0.51917 0.23273 0.51943 0.22858 0.51940 0.23146 0.52010 0.24183 0.48608 0.13406 0.48618 0.13611 4.8080 -4.6541 0.0906 6.6922 -127.8682 -114.7423 -137.2190 18.8510 -0.7000 -5.3018 -1.2583 11.8675 -10.6092 18.8510 -0.7000 -5.3018 153.1659 -22.6787 -1.5258 28.1261 -72.1164 2.3389 -10.7867 -2.2570 5.0385 9.2044 -7155.5448 -1784.1224 -197.2033 332.8768 -25.5311 74.7817 -41.9010 5.9045 7.4259 -1453.1965 -1356.9421 -401.4434 -30.5521 -15.9928 11.2047 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 0 288.2121999999998 AuxInfo=1/0/N:23,22,21,20,18,19,16,12,14,13,10,6,8,9,5,4,15,17,7,11,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:33OOOC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s4s5;s1s4;s4;s5;s5;s1s7;s8s10;s9;s9;s2s8;s6;s3s11s15;s10;s13s16;s14s18;s13;s14;s21s22;s12;s16;s18;s19;s20;s21;s22;s23;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.036958 0.000000 3.738247 2.720769 0.000000 2.902009 3.849045 4.379962 0.000000 5.222181 5.250760 6.604794 2.474094 0.000000 3.873555 5.043955 5.808980 1.440453 1.429771 0.000000 1.572844 4.104987 3.716011 1.398427 3.813009 2.563098 0.000000 3.782500 2.514756 3.810442 1.476539 2.894097 2.537447 2.355323 0.000000 6.334263 6.652761 8.020846 3.791312 1.437086 2.481428 5.036627 4.330819 0.000000 5.751120 4.379088 6.250217 2.861386 1.456910 2.501671 4.241353 2.479406 2.505805 0.000000 1.534707 3.586537 2.482173 2.461437 4.931513 3.810642 1.342725 2.753227 6.244062 5.075112 0.000000 5.154890 2.977596 4.982826 2.486064 2.482771 2.882036 3.670775 1.428850 3.790299 1.407788 4.180344 0.000000 6.375229 7.670600 8.667363 4.310893 2.493457 2.870497 5.310864 5.217262 1.442357 3.825407 6.619960 4.976151 0.000000 7.666713 7.263438 8.981270 4.971558 2.497565 3.802022 6.298286 5.195954 1.442829 2.892204 7.427212 4.299855 2.495341 0.000000 3.721518 1.413762 2.473026 2.532718 4.333069 3.847323 2.693878 1.443759 5.768603 3.802988 2.326825 2.512593 6.618932 6.603422 0.000000 3.957047 6.330263 6.684674 2.511443 2.476920 1.438380 3.078023 3.862061 2.853078 3.813019 4.411524 4.320231 2.464468 4.295734 5.038932 0.000000 2.855840 2.360199 1.386179 3.000780 5.264895 4.435582 2.429357 2.543841 6.674316 5.020286 1.395366 3.844950 7.300962 7.680383 1.430457 5.342189 0.000000 7.200931 5.292365 7.468413 4.311408 2.496678 3.809720 5.690444 3.812109 2.863380 1.450671 6.490073 2.494336 4.305587 2.469844 5.003907 4.972811 6.318483 0.000000 5.295510 7.496877 8.042039 3.778803 2.853280 2.458133 4.464044 4.995152 2.481294 4.310050 5.798328 5.158375 1.441658 3.802885 6.277167 1.388052 6.692195 5.163502 0.000000 8.007863 6.635817 8.696544 5.146030 2.863481 4.293057 6.537268 4.948309 2.489433 2.469281 7.494185 3.755101 3.811668 1.451723 6.240898 5.157800 7.486651 1.380538 4.970243 0.000000 7.722511 9.024676 10.090292 5.737480 3.789476 4.297177 6.718730 6.604131 2.474406 4.980164 8.035516 6.240706 1.426827 2.853643 8.018382 3.775775 8.726063 5.146059 2.510156 4.305091 0.000000 8.792492 8.678109 10.347120 6.231710 3.783687 4.948872 7.501563 6.578407 2.467492 4.309007 8.692188 5.716618 2.851186 1.416872 7.996484 5.133200 9.031106 3.768883 4.292487 2.509996 2.450422 0.000000 8.814923 9.461725 10.840740 6.549139 4.283472 5.145385 7.679109 7.176940 2.846392 5.169774 8.955115 6.544232 2.461064 2.462643 8.613360 4.925439 9.489220 4.932453 3.791445 3.803734 1.406316 1.416429 0.000000 5.975916 2.681152 5.127843 3.495817 3.463450 3.979673 4.547792 2.202875 4.652481 2.148361 4.826164 1.099069 5.933467 4.905933 2.773380 5.417417 4.201299 2.685638 6.221009 4.061637 7.126634 6.303586 7.279537 0.000000 3.240505 6.524648 6.422667 2.728509 3.460869 2.186157 2.755992 4.198871 3.948443 4.684448 4.018497 4.950200 3.460804 5.391062 5.148922 1.095513 5.151612 5.942184 2.161438 6.222150 4.668421 6.204695 5.905749 6.038302 0.000000 7.780089 5.099295 7.527179 4.944638 3.484228 4.689662 6.267401 4.142749 3.959871 2.194498 6.892458 2.716985 5.402083 3.465901 5.108994 5.946494 6.506760 1.096548 6.230885 2.152913 6.217083 4.660137 5.911655 2.442495 6.864109 0.000000 5.723912 8.461905 8.786811 4.667721 3.949330 3.453941 5.137648 5.974442 3.469020 5.406083 6.450835 6.230069 2.189502 4.680109 7.192067 2.158934 7.467589 6.230078 1.096082 5.943549 2.736311 4.925820 4.136270 7.301350 2.496764 7.306097 0.000000 9.090254 7.407970 9.613854 6.218241 3.959626 5.389193 7.611206 5.924070 3.474111 3.465480 8.532299 4.645274 4.685192 2.194607 7.152829 6.223213 8.449350 2.153601 5.940152 1.096276 4.931826 2.733436 4.144226 4.764089 7.296672 2.487723 6.861639 0.000000 8.020213 9.839523 10.691141 6.357246 4.670874 4.934311 7.182783 7.371757 3.465232 5.954195 8.516813 7.151593 2.181581 3.949651 8.751713 4.121377 9.332201 6.216338 2.739274 5.401069 1.096015 3.444484 2.175510 8.086583 4.831810 7.294960 2.507516 6.011690 0.000000 9.787265 9.277926 11.125796 7.141429 4.668256 5.924694 8.452639 7.338067 3.460415 4.945713 9.599670 6.334144 3.947417 2.174869 8.723686 6.204024 9.841003 4.113090 5.388704 2.738376 3.441012 1.096257 2.181533 6.773968 7.282816 4.820673 6.005290 2.503350 4.346609 0.000000 9.824053 10.547230 11.929416 7.628366 5.378658 6.214576 8.731332 8.272027 3.941577 6.236898 10.019319 7.621177 3.451866 3.449936 9.708099 5.899372 10.577229 5.901584 4.677329 4.684458 2.170535 2.177330 1.095193 8.327557 6.829961 6.829740 4.838444 4.839768 2.504195 2.505822 0.000000 5.692340 0.987571 3.662633 4.065643 4.999589 5.057764 4.612546 2.618081 6.331215 3.933284 4.319989 2.590275 7.469235 6.771502 2.008790 6.427616 3.208149 4.643500 7.476603 6.004691 8.762057 8.177025 9.065898 2.026853 6.775086 4.325449 8.494610 6.695370 9.643751 8.692548 10.133437 0.000000 4.619673 2.191131 0.994503 4.791006 6.801606 6.192329 4.374543 3.929949 8.231891 6.237919 3.266256 4.887316 9.017793 9.062669 2.492030 7.213934 1.946639 7.328564 8.532308 8.621619 10.428703 10.457438 11.069556 4.820025 7.077455 7.244984 9.350846 9.468385 11.106184 11.161960 12.162407 3.097523 0.000000 0.6296649 0.1667755 0.1322362 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= 241 241 241 241 241 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 12561 NPrTT= 66216 LenC2= 10881 LenP2D= 35831. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 1.21D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 241 241 241 241 241 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -992.073042855601 -992.139416424835 -0.066373569234 -991.985953924223 0.153462500612 -991.898810463903 0.087143460320 -991.898756414040 0.000054049862 -992.084193254613 -0.185436840573 -992.079933207845 0.004260046769 -991.806888174265 0.273045033580 -992.296213131406 -0.489324957141 -992.269248610610 0.026964520796 -992.249738482701 0.019510127909 -992.319340786380 -0.069602303679 -992.324207778927 -0.004866992547 -992.324289441852 -0.000081662925 -992.324343650061 -0.000054208209 -992.324463399157 -0.000119749096 -992.324496726110 -0.000033326953 -992.324526173220 -0.000029447111 -992.324533354048 -0.000007180827 -992.324533752155 -0.000000398107 -992.324533750923 0.000000001232 -992.324533756651 -0.000000005728 -992.324533757501 -0.000000000850 -992.324533757522 -0.000000000020 -992.324533757544 -0.000000000022 -992.324533758 25 9.898363210082e+02 -5.807118103774e+03 2.077992766801e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=500327116. IVT= 209616 IEndB= 209616 NGot= 2818572288 MDV= 2326151673 LenX= 2326151673 LenY= 2326088732 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= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.89162697e+00 -1.83105517e+00 3.56346312e-02 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 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.019307892 0.089451638 0.185711486 -0.023370918 -0.013582814 -0.003148936 -0.020006411 0.009522414 0.001399561 0.039631971 -0.004405733 -0.010797269 0.011151582 0.007800159 -0.000513934 -0.008035008 -0.007784925 0.002822330 0.002034978 -0.010461585 -0.071587432 0.014562911 -0.002808598 -0.003288291 -0.009975100 -0.001735671 0.000278187 -0.022296291 -0.002349406 0.001676755 0.002052087 -0.001027235 -0.085702614 0.003156786 -0.007212772 0.002440953 0.015086746 -0.001025666 -0.000531093 0.015157682 0.007940461 -0.000614405 -0.011880025 0.025924470 -0.006765383 0.015779923 0.026149182 -0.001493883 -0.007427538 -0.039120594 -0.016260812 0.035882885 -0.021833287 0.000706646 -0.035971934 0.018005304 -0.000138096 -0.028239845 -0.032555035 0.002051600 0.012409091 0.006925661 -0.000636077 0.010200286 -0.005601425 0.000222589 0.009493967 0.004081194 -0.000259302 -0.001521716 -0.006426722 -0.001704841 -0.007251992 0.000971815 -0.000863381 -0.004187070 -0.003774469 0.000217928 0.003525670 0.004003588 0.000014239 0.005194369 -0.002444669 0.000138389 -0.000913198 0.006083628 -0.000378506 0.001166749 -0.006140791 0.000374016 0.005945455 0.000996513 -0.000065544 0.005679690 -0.017004194 0.009150964 -0.007727891 -0.020560437 -0.002455842 0.185711486 0.026718472 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -992.419865152270 -992.419904119935 -0.000038967665 -992.419895699783 0.000008420152 -992.419905185991 -0.000009486208 -992.419905387689 -0.000000201698 -992.419905452128 -0.000000064440 -992.419905464229 -0.000000012101 -992.419905464494 -0.000000000265 -992.419905464556 -0.000000000062 -992.419905464598 -0.000000000042 -992.419905464585 0.000000000013 -992.419905465 11 9.876721167965e+02 -5.714748720164e+03 2.033276715608e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=500327116. IVT= 209616 IEndB= 209616 NGot= 2818572288 MDV= 2326151673 LenX= 2326151673 LenY= 2326088732 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= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.825634 -18.812030 -18.807350 -9.999045 -9.994143 -9.971014 -9.966199 -9.949427 -9.948474 -9.936278 -9.935451 -9.931813 -9.930339 -9.929395 -9.928870 -9.928622 -9.921795 -9.921335 -9.919333 -9.918743 -9.918375 -9.917903 -9.917832 -1.007932 -0.982021 -0.967107 -0.829273 -0.803061 -0.771706 -0.767371 -0.730208 -0.717992 -0.691843 -0.682279 -0.675432 -0.644624 -0.607533 -0.592603 -0.580448 -0.569551 -0.560373 -0.533403 -0.509644 -0.505013 -0.483487 -0.473327 -0.463807 -0.460895 -0.453786 -0.430682 -0.411678 -0.410894 -0.406839 -0.393767 -0.384949 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15.954875 15.954623 15.954482 15.953738 2.491563 2.674989 2.364849 1.496746 1.587572 1.574179 1.572612 1.632601 1.680633 1.655837 1.750804 1.781132 1.880987 1.684575 1.637774 1.430380 1.669338 1.688308 1.714922 1.648440 1.671931 1.426209 1.430336 1.636086 1.491374 1.481675 1.374961 1.406076 1.201382 1.497210 1.447401 1.524518 1.052415 1.491735 1.567383 1.631900 1.599124 1.568276 1.826015 1.328157 1.688691 1.929434 1.675096 1.361513 1.686921 1.581608 1.891468 1.374851 1.219695 1.198307 1.403839 1.440891 1.879382 1.808795 1.481296 1.796365 1.763897 1.502464 1.921409 1.851903 1.830342 1.935470 1.894885 1.696254 1.765503 1.819583 1.245069 1.288787 1.455501 1.752640 1.978411 1.268626 1.333134 1.287920 2.043187 1.568174 1.542683 2.065104 1.397126 1.541195 1.562113 1.325188 1.421554 1.550542 1.205550 1.419757 1.105588 1.079741 1.254840 1.102447 1.434296 1.387599 1.640632 1.573391 1.829171 1.455742 1.801599 1.476990 1.490465 1.710333 1.690051 1.628148 1.586014 1.882007 1.493293 2.191836 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57.405913 57.407203 57.401101 57.402099 57.393649 57.394384 57.386959 57.390272 57.383500 105.844019 105.845168 105.844827 9.876721167965D+02 PT6932.400S Sat Sep 2 13:26:42 2017 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 O O O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H -0.218408 -0.424874 -0.372010 0.096182 -0.019493 0.310115 -0.011102 0.482757 0.001749 0.567925 -0.029298 -0.834606 0.527816 0.501921 -0.180311 -0.438572 0.084045 -0.543421 -0.524210 -0.511897 -0.467343 -0.464113 -0.248388 0.212843 0.261105 0.248551 0.248165 0.248102 0.251988 0.249143 0.238078 0.379853 0.377710 0.00000 -9.97101 -9.96620 -9.94943 -9.94847 -9.93628 -9.93545 -9.93181 -9.93034 -9.92940 -9.92887 -9.92862 -9.92179 -9.92134 -9.91933 -9.91874 -9.91837 -9.91790 -9.91783 -1.00793 -0.98202 -0.96711 -0.82927 -0.80306 -0.77171 -0.76737 -0.73021 -0.71799 -0.69184 -0.68228 -0.67543 -0.64462 -0.60753 -0.59260 -0.58045 -0.56955 -0.56037 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90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 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0.00567 -0.00011 0.00610 0.00185 0.00557 -0.00119 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13294 0.85867 1.00268 0.95564 0.96229 0.90948 1.35315 0.31587 0.28876 0.49095 1.13226 0.85954 0.94107 0.89950 1.16865 0.99862 1.29676 0.41108 0.24335 0.50773 1.13231 0.85943 0.95081 0.89855 1.05514 1.10344 1.29699 0.31341 0.28465 0.50175 1.17428 0.81377 0.74600 0.45590 0.92281 0.87239 0.82983 -0.15168 -0.04921 0.22834 1.17429 0.81365 0.74541 0.50743 0.92347 0.91376 0.78434 -0.08255 -0.02412 0.22034 1.17431 0.81373 0.75150 0.45854 0.91285 0.92852 0.77571 -0.17640 -0.19035 0.21418 1.17436 0.81376 0.75240 0.52965 0.95628 0.76126 0.82257 -0.04425 0.07891 0.18012 1.17429 0.81383 0.74269 0.47571 0.89531 0.90871 0.81200 -0.11385 -0.39644 0.23307 1.17429 0.81364 0.74615 0.51406 0.91921 0.92047 0.78012 -0.04965 -0.04395 0.21860 1.17433 0.81377 0.75207 0.44797 0.92643 0.91421 0.76987 -0.10371 -0.42005 0.19352 1.17430 0.81390 0.75123 0.47783 0.96166 0.77633 0.82068 -0.02565 0.00612 0.17075 1.17430 0.81390 0.73918 0.61770 0.92018 0.91834 0.79218 0.36319 0.20434 0.28438 1.17434 0.81379 0.75485 0.44450 0.92673 0.91531 0.77008 -0.11020 -0.37235 0.20549 1.17434 0.81381 0.75451 0.43833 0.92702 0.91411 0.77117 -0.20032 -0.27438 0.20723 1.17436 0.81393 0.75578 0.40102 0.92195 0.75376 0.86505 0.15617 0.09077 0.23727 1.17435 0.81396 0.74849 0.58251 0.94143 0.92065 0.75918 0.15344 0.12884 0.23377 1.17432 0.81406 0.76248 0.29825 0.79445 0.91841 0.85611 0.03884 0.10200 0.20374 1.17436 0.81396 0.74862 0.57446 0.92918 0.92556 0.76393 0.17556 0.15557 0.25422 1.17437 0.81395 0.75011 0.57835 0.92818 0.93253 0.75160 0.17685 0.14131 0.24709 1.17438 0.81396 0.75030 0.57368 0.94012 0.91826 0.75364 0.20376 0.10619 0.24801 1.17437 0.81399 0.75166 0.56698 0.91429 0.94227 0.75524 0.08568 0.20832 0.24978 1.17437 0.81399 0.75086 0.57222 0.92168 0.93375 0.75640 0.09741 0.19128 0.25197 1.17440 0.81413 0.75343 0.53704 0.94297 0.91480 0.75185 0.14374 -0.03435 0.24376 0.51697 0.26413 0.51418 0.22822 0.51616 0.24419 0.51488 0.24235 0.51519 0.24549 0.51557 0.23745 0.51558 0.24103 0.51581 0.25404 0.47672 0.14057 0.47114 0.13923 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 O O O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H -0.270413 -0.458563 -0.396476 0.157574 0.023987 0.337399 -0.025059 0.454664 0.007059 0.531584 0.072842 -0.827671 0.477447 0.474185 -0.170067 -0.456622 0.037352 -0.515409 -0.494341 -0.482310 -0.462587 -0.463926 -0.241763 0.218904 0.257597 0.239656 0.242772 0.239323 0.246979 0.243392 0.230150 0.382709 0.389631 0.00000 1.47776769e+00 -1.77163622e+00 3.14784653e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.7561 -4.5030 0.8001 5.9183 -128.4606 -115.6824 -137.1509 18.1617 -2.3460 -2.6288 -1.3626 11.4155 -10.0529 18.1617 -2.3460 -2.6288 149.0368 -43.5600 13.4412 31.3259 -69.3170 19.5545 -16.8051 1.5399 10.3963 9.6481 -7517.8642 -1979.6808 -164.9126 333.5346 -52.0393 156.8587 2.1213 -33.0110 23.4143 -1550.3049 -1406.5333 -425.3206 -35.0803 -33.2116 1.8137 0 -992.4199055 3.849E-9 3.668E-5 -1.0130713,8.4871806,-7.4741092,13.5027732,-1.7441997,-1.9544513 C01 [X(C20H10O3)] 1.4777677 -1.7716362 0.3147847 @ 0.000046377 0.000038577 -0.000016109 0.000021166 0.000016622 -0.000040695 0.000020165 -0.000011853 -0.000030760 -0.000010830 0.000072579 0.000070392 0.000006080 0.000007647 0.000003448 0.000025590 0.000031306 0.000002408 -0.000098639 -0.000145788 -0.000120982 -0.000030214 -0.000015811 -0.000039641 -0.000006123 -0.000001742 0.000001442 0.000012085 -0.000027634 -0.000003161 -0.000008190 0.000046942 0.000171973 0.000008051 -0.000022405 0.000010230 -0.000032792 0.000037152 -0.000002101 -0.000009351 -0.000032197 -0.000000844 0.000060579 -0.000064020 0.000020268 -0.000040133 -0.000029292 0.000000625 -0.000023269 0.000064717 -0.000068365 -0.000031567 0.000015194 -0.000003169 0.000049596 -0.000022274 0.000004948 0.000025338 0.000027435 0.000000339 0.000019364 -0.000007968 0.000003525 0.000005054 0.000003991 0.000001092 -0.000005728 0.000006201 -0.000000495 -0.000010691 0.000004529 -0.000008506 0.000007165 0.000005062 0.000000981 0.000006743 -0.000001991 -0.000002617 -0.000009567 0.000003900 0.000001358 -0.000004428 -0.000004216 -0.000001645 -0.000001967 0.000002211 0.000001272 -0.000000647 -0.000000618 -0.000000621 0.000001039 0.000001154 0.000001051 0.000000753 -0.000001606 0.000029336 0.000008992 0.000004195 0.000015023 288.2121999999998 AuxInfo=1/0/N:23,22,21,20,18,19,16,12,14,13,10,6,8,9,5,4,15,17,7,11,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:33OOOC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s4s5;s1s4;s4;s5;s5;s1s7;s8s10;s9;s9;s2s8;s6;s3s11s15;s10;s13s16;s14s18;s13;s14;s21s22;s12;s16;s18;s19;s20;s21;s22;s23;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2100 CBGUSER 000152023 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C20H10O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 288.2121999999998 0 1 AuxInfo=1/0/N:23,22,21,20,18,19,16,12,14,13,10,6,8,9,5,4,15,17,7,11,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:33OOOC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s4s5;s1s4;s4;s5;s5;s1s7;s8s10;s9;s9;s2s8;s6;s3s11s15;s10;s13s16;s14s18;s13;s14;s21s22;s12;s16;s18;s19;s20;s21;s22;s23;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21261.inp" -scrdir="/scratch/" chk=000152023-Freq.chk nprocshared=8 mem=21GB #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 000152023 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 12.0000000 12.0000000 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 0 0 0 0 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 (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| 0.000180 0.000038 0.011140 0.002092 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.416382e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1701.3799416267 250 592 250 77 77 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 33 33 33 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 0 288.2121999999998 AuxInfo=1/0/N:23,22,21,20,18,19,16,12,14,13,10,6,8,9,5,4,15,17,7,11,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:33OOOC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s4s5;s1s4;s4;s5;s5;s1s7;s8s10;s9;s9;s2s8;s6;s3s11s15;s10;s13s16;s14s18;s13;s14;s21s22;s12;s16;s18;s19;s20;s21;s22;s23;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.036958 0.000000 3.738247 2.720769 0.000000 2.902010 3.849045 4.379963 0.000000 5.222181 5.250759 6.604794 2.474093 0.000000 3.873555 5.043954 5.808980 1.440452 1.429771 0.000000 1.572845 4.104986 3.716011 1.398427 3.813009 2.563099 0.000000 3.782501 2.514755 3.810442 1.476539 2.894097 2.537447 2.355323 0.000000 6.334264 6.652761 8.020846 3.791312 1.437087 2.481428 5.036628 4.330820 0.000000 5.751121 4.379087 6.250217 2.861385 1.456910 2.501671 4.241354 2.479407 2.505806 0.000000 1.534707 3.586537 2.482173 2.461438 4.931514 3.810642 1.342725 2.753227 6.244063 5.075112 0.000000 5.154890 2.977596 4.982826 2.486064 2.482771 2.882036 3.670775 1.428850 3.790300 1.407788 4.180345 0.000000 6.375229 7.670600 8.667364 4.310892 2.493457 2.870497 5.310865 5.217263 1.442357 3.825408 6.619960 4.976152 0.000000 7.666713 7.263437 8.981270 4.971557 2.497565 3.802022 6.298286 5.195955 1.442829 2.892204 7.427212 4.299855 2.495341 0.000000 3.721518 1.413762 2.473026 2.532719 4.333070 3.847323 2.693877 1.443759 5.768603 3.802988 2.326825 2.512594 6.618933 6.603422 0.000000 3.957047 6.330263 6.684674 2.511443 2.476920 1.438380 3.078024 3.862062 2.853078 3.813020 4.411524 4.320231 2.464468 4.295734 5.038932 0.000000 2.855841 2.360199 1.386179 3.000781 5.264895 4.435582 2.429357 2.543840 6.674316 5.020287 1.395367 3.844949 7.300962 7.680383 1.430457 5.342189 0.000000 7.200931 5.292364 7.468413 4.311407 2.496678 3.809720 5.690443 3.812109 2.863380 1.450670 6.490073 2.494336 4.305588 2.469844 5.003907 4.972812 6.318483 0.000000 5.295510 7.496876 8.042038 3.778803 2.853280 2.458133 4.464044 4.995153 2.481294 4.310050 5.798328 5.158374 1.441658 3.802885 6.277167 1.388051 6.692195 5.163501 0.000000 8.007863 6.635817 8.696545 5.146030 2.863482 4.293057 6.537268 4.948310 2.489434 2.469281 7.494185 3.755101 3.811668 1.451723 6.240899 5.157801 7.486651 1.380538 4.970243 0.000000 7.722511 9.024676 10.090293 5.737480 3.789477 4.297177 6.718731 6.604132 2.474406 4.980164 8.035517 6.240706 1.426827 2.853643 8.018383 3.775775 8.726063 5.146059 2.510157 4.305091 0.000000 8.792492 8.678109 10.347121 6.231710 3.783687 4.948873 7.501564 6.578408 2.467492 4.309008 8.692188 5.716618 2.851186 1.416872 7.996485 5.133200 9.031106 3.768884 4.292487 2.509996 2.450422 0.000000 8.814923 9.461725 10.840741 6.549139 4.283472 5.145385 7.679109 7.176940 2.846392 5.169774 8.955116 6.544232 2.461064 2.462643 8.613360 4.925439 9.489220 4.932453 3.791445 3.803734 1.406317 1.416428 0.000000 5.975917 2.681152 5.127844 3.495816 3.463450 3.979673 4.547792 2.202875 4.652482 2.148360 4.826164 1.099069 5.933467 4.905933 2.773381 5.417417 4.201299 2.685638 6.221009 4.061636 7.126634 6.303586 7.279537 0.000000 3.240504 6.524647 6.422666 2.728508 3.460869 2.186157 2.755992 4.198871 3.948443 4.684449 4.018496 4.950199 3.460804 5.391062 5.148922 1.095513 5.151612 5.942184 2.161438 6.222150 4.668422 6.204695 5.905750 6.038301 0.000000 7.780090 5.099295 7.527180 4.944637 3.484228 4.689662 6.267401 4.142749 3.959871 2.194498 6.892458 2.716985 5.402084 3.465901 5.108995 5.946494 6.506760 1.096548 6.230885 2.152913 6.217083 4.660137 5.911654 2.442495 6.864109 0.000000 5.723912 8.461904 8.786811 4.667721 3.949329 3.453941 5.137648 5.974443 3.469019 5.406083 6.450835 6.230069 2.189501 4.680108 7.192067 2.158934 7.467590 6.230077 1.096082 5.943549 2.736310 4.925819 4.136270 7.301349 2.496765 7.306096 0.000000 9.090255 7.407970 9.613855 6.218240 3.959626 5.389193 7.611206 5.924070 3.474111 3.465480 8.532299 4.645275 4.685192 2.194607 7.152830 6.223214 8.449351 2.153602 5.940152 1.096276 4.931827 2.733436 4.144226 4.764089 7.296672 2.487724 6.861638 0.000000 8.020212 9.839522 10.691141 6.357245 4.670873 4.934311 7.182783 7.371757 3.465231 5.954195 8.516812 7.151593 2.181580 3.949651 8.751713 4.121376 9.332201 6.216338 2.739274 5.401069 1.096014 3.444484 2.175510 8.086582 4.831810 7.294959 2.507515 6.011689 0.000000 9.787265 9.277925 11.125796 7.141428 4.668255 5.924694 8.452639 7.338067 3.460414 4.945713 9.599670 6.334144 3.947417 2.174869 8.723686 6.204023 9.841003 4.113090 5.388704 2.738375 3.441012 1.096257 2.181533 6.773968 7.282815 4.820673 6.005290 2.503349 4.346609 0.000000 9.824053 10.547230 11.929416 7.628365 5.378658 6.214576 8.731332 8.272027 3.941576 6.236898 10.019319 7.621176 3.451865 3.449936 9.708099 5.899372 10.577229 5.901584 4.677329 4.684458 2.170535 2.177330 1.095193 8.327556 6.829961 6.829740 4.838443 4.839768 2.504194 2.505823 0.000000 5.692341 0.987571 3.662633 4.065643 4.999590 5.057764 4.612546 2.618081 6.331215 3.933284 4.319989 2.590275 7.469236 6.771502 2.008791 6.427617 3.208149 4.643499 7.476603 6.004691 8.762058 8.177025 9.065898 2.026853 6.775086 4.325450 8.494610 6.695370 9.643750 8.692547 10.133437 0.000000 4.619674 2.191131 0.994503 4.791005 6.801606 6.192329 4.374542 3.929948 8.231891 6.237918 3.266256 4.887315 9.017793 9.062669 2.492029 7.213934 1.946638 7.328563 8.532307 8.621619 10.428703 10.457437 11.069555 4.820024 7.077454 7.244984 9.350846 9.468385 11.106184 11.161960 12.162406 3.097523 0.000000 C20H10O3 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 0 288.2121999999998 AuxInfo=1/0/N:23,22,21,20,18,19,16,12,14,13,10,6,8,9,5,4,15,17,7,11,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:33OOOC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s4s5;s1s4;s4;s5;s5;s1s7;s8s10;s9;s9;s2s8;s6;s3s11s15;s10;s13s16;s14s18;s13;s14;s21s22;s12;s16;s18;s19;s20;s21;s22;s23;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6296649 0.1667755 0.1322362 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= 12561 NPrTT= 66216 LenC2= 10881 LenP2D= 35831. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 1.21D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 241 241 241 241 241 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -992.181473965811 -992.183583040055 -0.002109074244 -992.286856963344 -0.103273923289 -992.125286634934 0.161570328410 -992.396095059133 -0.270808424199 -992.414195360253 -0.018100301119 -992.418420798807 -0.004225438554 -992.419824939337 -0.001404140531 -992.419894430593 -0.000069491256 -992.419900976812 -0.000006546218 -992.419905951320 -0.000004974509 -992.419909053955 -0.000003102635 -992.419909296093 -0.000000242138 -992.419909138548 0.000000157545 -992.419909409706 -0.000000271158 -992.419909419889 -0.000000010184 -992.419909420468 -0.000000000578 -992.419909420609 -0.000000000142 -992.419909420665 -0.000000000056 -992.419909420616 0.000000000050 -992.419909421 20 9.876721116173e+02 -5.714748686834e+03 2.033276724170e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=500327524. IVT= 210024 IEndB= 210024 NGot= 2818572288 MDV= 2326151265 LenX= 2326151265 LenY= 2326088324 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= 31375 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 2818571704 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=500127500. 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= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.33D-14 1.00D-09 XBig12= 3.49D+03 4.42D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.33D-14 1.00D-09 XBig12= 6.21D+02 3.90D+00. 99 vectors produced by pass 2 Test12= 1.33D-14 1.00D-09 XBig12= 5.07D+00 1.84D-01. 99 vectors produced by pass 3 Test12= 1.33D-14 1.00D-09 XBig12= 4.19D-03 7.58D-03. 93 vectors produced by pass 4 Test12= 1.33D-14 1.00D-09 XBig12= 1.25D-06 6.82D-05. 25 vectors produced by pass 5 Test12= 1.33D-14 1.00D-09 XBig12= 1.63D-10 9.70D-07. 3 vectors produced by pass 6 Test12= 1.33D-14 1.00D-09 XBig12= 2.06D-14 1.05D-08. 1 vectors produced by pass 7 Test12= 1.33D-14 1.00D-09 XBig12= 1.17D-16 1.01D-09. InvSVY: IOpt=1 It= 1 EMax= 5.68D-14 Solved reduced A of dimension 518 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 277.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 487.372 0.985 260.091 -4.492 1.730 85.238 1336.702 17.837 691.906 -22.244 7.899 136.801 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2583.600S Sat Sep 2 13:32:22 2017 -18.82563 -18.81203 -18.80735 -9.99904 -9.99414 -9.97101 -9.96620 -9.94943 -9.94847 -9.93628 -9.93545 -9.93181 -9.93034 -9.92939 -9.92887 -9.92862 -9.92179 -9.92134 -9.91933 -9.91874 -9.91837 -9.91790 -9.91783 -1.00793 -0.98202 -0.96711 -0.82927 -0.80306 -0.77171 -0.76737 -0.73021 -0.71799 -0.69184 -0.68228 -0.67543 -0.64462 -0.60753 -0.59260 -0.58045 -0.56955 -0.56037 -0.53340 -0.50964 -0.50501 -0.48349 -0.47333 -0.46381 -0.46089 -0.45379 -0.43068 -0.41168 -0.41089 -0.40684 -0.39377 -0.38495 -0.38028 -0.37372 -0.36539 -0.36381 -0.36086 -0.35166 -0.34327 -0.34147 -0.34050 -0.32403 -0.32071 -0.31630 -0.31056 -0.29558 -0.29152 -0.28350 -0.26528 -0.24270 -0.23729 -0.20754 -0.20637 -0.17106 -0.11006 -0.08120 -0.06528 -0.05234 -0.04483 -0.03501 -0.00835 0.00115 0.01354 0.04723 0.04851 0.06046 0.09257 0.09574 0.10066 0.10633 0.10960 0.11518 0.12200 0.12683 0.14936 0.15449 0.15788 0.16432 0.17033 0.18709 0.18842 0.19156 0.19541 0.21078 0.21925 0.22186 0.22623 0.23017 0.24025 0.24457 0.24992 0.25790 0.26750 0.27060 0.27250 0.27901 0.28437 0.28546 0.29742 0.30904 0.31279 0.31678 0.32158 0.32679 0.33278 0.33496 0.33591 0.34099 0.34364 0.34832 0.35764 0.36004 0.36160 0.37116 0.37344 0.38014 0.38087 0.38694 0.38964 0.39573 0.39964 0.40617 0.41337 0.42107 0.42864 0.43134 0.43859 0.44057 0.45185 0.46037 0.47504 0.48315 0.48446 0.48865 0.49278 0.50163 0.52099 0.52607 0.54781 0.55106 0.55541 0.56312 0.58212 0.59323 0.60297 0.61407 0.61668 0.63080 0.63513 0.64288 0.65468 0.66023 0.67083 0.67502 0.68673 0.69792 0.70969 0.71669 0.74436 0.75521 0.77340 0.78211 0.80036 0.82403 0.83666 0.85560 0.85851 0.88347 0.89511 0.92557 0.93402 0.94388 0.95328 0.96343 0.97125 0.98411 0.99346 0.99670 1.00092 1.01097 1.03205 1.05316 1.07540 1.08031 1.08829 1.11984 1.13258 1.14019 1.15704 1.16993 1.18944 1.19596 1.21891 1.23190 1.26282 1.28358 1.29305 1.36672 1.40495 1.43458 1.45371 1.61332 1.67864 1.74283 22.19897 22.41222 22.48336 22.50419 22.51739 22.53975 22.58432 22.59998 22.60834 22.63041 22.67124 22.68195 22.69348 22.74148 22.74847 22.75148 22.76923 22.77880 22.78220 22.82219 41.46401 41.48331 41.51093 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 O O O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H -0.270413 -0.458563 -0.396477 0.157535 0.024024 0.337388 -0.025036 0.454686 0.007107 0.531539 0.072839 -0.827646 0.477421 0.474166 -0.170068 -0.456627 0.037359 -0.515399 -0.494350 -0.482324 -0.462585 -0.463918 -0.241770 0.218903 0.257594 0.239653 0.242775 0.239329 0.246978 0.243392 0.230153 0.382706 0.389629 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O O C C C C C C C C C C C C C C C C C C C C -0.270413 -0.075856 -0.006848 0.157535 0.024024 0.337388 -0.025036 0.454686 0.007107 0.531539 0.072839 -0.608743 0.477421 0.474166 -0.170068 -0.199034 0.037359 -0.275746 -0.251575 -0.242995 -0.215607 -0.220526 -0.011617 0.00000 -1.46068936e+00 1.79324040e+00 2.69034650e-01 4.87371899e+02 9.85482580e-01 2.60091354e+02 -4.49225778e+00 1.72971494e+00 8.52375278e+01 -10.0944 -0.8462 0.0001 0.0006 0.0007 5.3398 48.6339 62.0958 104.0848 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 48.6254 62.0868 104.0835 118.5883 138.6996 156.2619 179.4965 198.1973 217.6893 227.0101 263.2302 276.9135 280.5776 319.6428 343.2577 366.9942 406.5099 437.3291 443.2344 463.7473 471.3181 479.9331 496.4876 507.9055 514.4841 530.3677 549.9254 556.9845 570.1876 598.7125 610.5208 664.5385 670.6923 702.6884 711.5928 741.7106 748.9389 771.3376 794.2085 809.7908 814.7322 852.2279 869.4223 871.1091 893.6586 909.2379 919.3351 978.0781 980.7478 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