Gaussian 09 GINC-KIMIK2030 CBGUSER 000298124 EM64L-G09RevD.01 20-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 272.16819999999984 0 1 AuxInfo=1/0/N:6,8,7,16,20,15,14,11,9,12,21,19,18,10,17,13,4,5,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:35OOOOO1CCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s9;s8;s10s11;s1s10;s9;s11;s12;s2s13;s3s14s17;s5s15;s16;s4s19s20;s6;s6;s7;s7;s8;s8;s14;s15;s16;s20;s1;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6848.inp" -scrdir="/scratch/" chk=000298124.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000298124 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 16 16 16 16 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 15.9949146 15.9949146 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 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 0 0 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 1 1 2 2 3 3 4 4 5 6 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 13 14 14 15 15 16 16 17 19 20 20 13 32 17 33 18 34 21 35 19 7 8 22 23 9 24 25 11 26 27 10 14 12 13 12 15 16 17 18 28 19 29 20 30 18 21 21 31 1.3743 0.9951 1.3799 0.998 1.3629 1.004 1.3651 1.0248 1.2292 1.5384 1.5371 1.1091 1.1083 1.503 1.1122 1.1087 1.5161 1.11 1.1126 1.4143 1.3976 1.486 1.4077 1.458 1.3573 1.3632 1.4058 1.4014 1.089 1.4419 1.1057 1.4277 1.1069 1.4119 1.5016 1.3537 1.1017 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 17 18 21 7 7 7 8 8 22 6 6 6 9 9 24 6 6 6 11 11 26 7 7 10 9 9 12 8 8 12 10 10 11 1 1 10 9 9 18 11 11 19 12 12 20 2 2 13 3 3 14 5 5 15 16 16 21 4 4 19 1 2 3 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 32 33 34 35 8 22 23 22 23 23 9 24 25 24 25 25 11 26 27 26 27 27 10 14 14 12 13 13 12 15 15 11 16 16 10 17 17 18 28 28 19 29 29 20 30 30 13 18 18 14 17 17 15 21 21 21 31 31 19 20 20 111.9016 109.7833 110.8803 110.285 113.9517 109.4092 108.9653 108.4436 109.6341 106.1453 111.3742 109.9002 109.4789 109.4526 111.3314 105.1165 112.0717 108.896 110.0037 111.1825 109.8233 104.5989 118.8033 120.2238 120.9618 120.5835 118.5271 120.8819 116.0603 116.2171 127.7218 116.5679 115.6413 127.7365 124.786 114.0792 121.1348 119.79 121.4763 118.7332 131.8555 117.7439 110.4002 130.6641 116.6786 112.6571 124.5029 116.35 119.147 117.5979 121.9916 120.4082 122.8246 114.31 122.8246 127.5542 115.7036 116.7361 112.9206 116.4134 130.666 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 32 32 33 33 34 34 35 35 8 8 8 22 22 22 23 23 23 7 7 7 22 22 22 23 23 23 6 6 24 24 25 25 6 6 26 26 27 27 7 7 14 14 7 7 10 10 9 9 13 13 9 9 12 12 8 8 15 15 8 8 12 12 10 10 11 11 1 1 10 10 9 9 28 28 11 11 29 29 12 12 30 30 2 2 13 13 5 5 15 15 16 16 31 31 1 1 2 2 3 3 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 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 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 13 13 17 17 18 18 21 21 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 10 10 10 10 14 14 14 14 12 12 12 12 13 13 13 13 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 18 18 18 18 21 21 21 21 21 21 21 21 10 17 13 18 14 17 19 20 9 24 25 9 24 25 9 24 25 11 26 27 11 26 27 11 26 27 10 14 10 14 10 14 12 15 12 15 12 15 12 13 12 13 18 28 18 28 11 16 11 16 1 17 1 17 10 16 10 16 19 29 19 29 20 30 20 30 2 18 2 18 3 17 3 17 5 21 5 21 21 31 21 31 3 14 3 14 4 20 4 20 4 19 4 19 -7.0412 172.9608 -1.4979 178.5866 179.7071 0.2515 -2.0814 177.8453 -38.2568 83.2106 -161.8145 83.3143 -155.2183 -40.2434 -161.0381 -39.5708 75.4041 -50.7405 -174.1707 71.7423 -172.8449 63.7249 -50.3621 71.6746 -51.7556 -165.8426 69.5691 -109.2325 -52.1585 129.0399 -167.9333 13.2651 72.3335 -107.9728 -165.5314 14.1623 -50.2517 129.442 4.1204 -176.8634 -177.0871 1.9291 178.0377 -1.713 -0.7377 179.5116 -60.01 117.5213 120.9971 -61.4716 178.2999 -1.7023 -2.6869 177.3109 6.5433 -170.6422 -173.1093 9.7052 178.7895 -0.9816 -1.5583 178.6705 177.883 -1.944 -4.9093 175.2637 0.3785 -179.7082 -179.6195 0.2938 179.815 -0.7203 -0.4276 179.0371 174.3042 -8.1489 -5.9119 171.635 -3.5775 177.353 176.255 -2.8145 0.3009 -179.1398 -179.6194 0.9399 4.4714 -175.4421 -173.2667 6.8199 -178.1459 1.7651 0.9153 -179.1737 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 202 210 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= 11935 NPrTT= 61908 LenC2= 10570 LenP2D= 34715. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 1.74D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 202 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00384 0.00721 0.01215 0.01319 0.01455 0.01632 0.01693 0.01720 0.01770 0.01889 0.01921 0.01950 0.01967 0.01976 0.01989 0.02036 0.02065 0.02086 0.02098 0.02112 0.02133 0.02183 0.02281 0.02394 0.03197 0.03592 0.04283 0.04766 0.05406 0.05708 0.05985 0.06524 0.07873 0.08283 0.09281 0.09363 0.10970 0.12599 0.14680 0.15978 0.15999 0.16011 0.16017 0.16078 0.16201 0.17220 0.18189 0.19685 0.21832 0.22229 0.23061 0.23606 0.23905 0.24231 0.24430 0.24869 0.24998 0.25018 0.25039 0.25353 0.26414 0.27009 0.27843 0.27905 0.29959 0.31032 0.32326 0.32370 0.32574 0.32696 0.32732 0.32776 0.32930 0.33048 0.33298 0.33521 0.34940 0.35029 0.36723 0.37593 0.39339 0.40002 0.41829 0.42600 0.43210 0.44571 0.45221 0.45673 0.47011 0.47985 0.48392 0.49029 0.49683 0.51112 0.51743 0.52113 0.55509 0.57323 0.77779 RFO step: Lambda=-1.58323059D-06. 1 2 0.00098569 0.00000050 0.00000062 0.00000054 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 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 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 2.67229 1.87324 2.65842 1.87351 2.63668 1.87793 2.59152 1.94138 2.46320 2.94223 2.94313 2.09154 2.09198 2.87107 2.09279 2.08704 2.88750 2.08641 2.09039 2.70673 2.66717 2.83658 2.68721 2.75122 2.64783 2.67127 2.65945 2.66660 2.06681 2.72329 2.07631 2.68568 2.07691 2.66807 2.80919 2.63245 2.07300 1.93666 1.90862 1.90424 1.80455 1.96822 1.91945 1.90085 1.88410 1.91630 1.87255 1.95856 1.89424 1.90769 1.91099 1.92675 1.86287 1.97283 1.90159 1.88998 1.92101 1.90420 1.87128 2.07220 2.10945 2.10152 2.12613 2.05823 2.09854 2.03243 2.02328 2.22745 2.06644 2.02066 2.19594 2.18443 1.97908 2.11920 2.10506 2.10880 2.06930 2.32112 2.02244 1.93953 2.30159 2.00161 1.97908 2.14231 2.04610 2.09475 2.09846 2.09724 2.08747 2.12825 1.99111 2.16379 2.24319 2.03354 2.00622 1.94675 2.08209 2.25423 -0.05825 3.05036 -0.01097 3.12261 3.13452 -0.00089 0.00112 -3.12583 -0.73173 1.38247 -2.87524 1.37220 -2.79678 -0.77130 -2.86355 -0.74935 1.27613 -0.82169 -2.96318 1.29017 -2.94574 1.19596 -0.83388 1.30141 -0.84008 -2.86992 1.23009 -1.90530 -0.87445 2.27334 -2.92039 0.22740 1.31922 -1.81498 -2.83332 0.31566 -0.78455 2.36443 0.04720 -3.11999 -3.10057 0.01543 3.12677 -0.02208 -0.00852 3.12582 -0.92376 2.20049 2.24401 -0.91493 3.09754 -0.00857 -0.06923 3.10785 -0.02232 3.13854 3.11088 -0.01145 -3.12730 -0.00212 0.02265 -3.13535 3.13648 -0.05467 -0.02393 3.06810 0.01801 -3.11536 3.12800 -0.00537 -3.14114 -0.00570 0.00755 -3.14019 3.13764 0.00555 0.01188 -3.12021 0.02821 -3.13783 -3.06432 0.05283 0.01424 -3.12121 -3.13514 0.01260 -0.00293 3.12220 3.12983 -0.02823 3.13197 0.00795 0.01450 -3.10952 0.00014 0.00004 0.00010 -0.00002 0.00012 -0.00002 0.00036 0.00021 -0.00001 0.00006 0.00001 -0.00001 -0.00001 0.00000 -0.00003 -0.00001 0.00003 -0.00002 -0.00002 0.00003 0.00000 0.00009 0.00015 -0.00002 0.00011 0.00016 -0.00001 -0.00002 0.00002 -0.00004 -0.00002 -0.00004 0.00000 -0.00003 -0.00032 0.00008 0.00000 0.00002 0.00001 0.00001 0.00049 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00004 -0.00001 -0.00001 -0.00002 -0.00002 0.00003 -0.00003 -0.00001 0.00000 0.00001 0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00005 -0.00002 0.00007 0.00003 0.00000 -0.00003 0.00002 0.00007 -0.00009 0.00012 -0.00008 -0.00004 0.00003 0.00000 -0.00003 0.00002 -0.00002 0.00000 0.00003 0.00000 -0.00003 -0.00005 0.00001 0.00004 0.00004 -0.00003 -0.00001 0.00022 -0.00032 0.00010 0.00004 -0.00001 -0.00003 -0.00019 0.00025 -0.00007 -0.00002 -0.00006 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00003 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00001 0.00002 0.00001 0.00002 0.00000 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00004 -0.00006 -0.00002 -0.00004 0.00000 0.00000 0.00002 -0.00001 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00002 -0.00002 0.00000 -0.00004 0.00003 0.00003 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00004 0.00003 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00020 0.00011 0.00011 0.00012 0.00015 0.00012 0.00011 0.00028 0.00051 -0.00002 0.00012 -0.00002 -0.00002 -0.00003 -0.00002 -0.00001 -0.00005 -0.00004 0.00003 0.00004 -0.00003 -0.00017 0.00015 -0.00017 0.00014 0.00034 -0.00002 -0.00014 -0.00003 -0.00021 0.00000 -0.00014 0.00004 -0.00002 -0.00078 0.00014 0.00003 0.00003 -0.00021 -0.00032 0.00097 -0.00011 -0.00004 -0.00001 -0.00003 0.00011 0.00009 -0.00007 -0.00004 -0.00001 -0.00006 0.00008 0.00011 0.00002 0.00001 -0.00007 0.00002 -0.00005 0.00007 -0.00004 -0.00011 0.00016 -0.00012 -0.00019 0.00032 0.00011 -0.00006 -0.00006 0.00007 0.00001 -0.00009 0.00027 -0.00030 0.00000 -0.00004 -0.00007 0.00012 -0.00001 -0.00005 0.00006 -0.00003 -0.00008 0.00008 0.00001 -0.00007 0.00006 -0.00001 0.00001 0.00000 0.00023 -0.00043 0.00021 0.00001 0.00015 -0.00017 -0.00007 0.00010 -0.00004 0.00054 -0.00040 0.00047 0.00013 -0.00008 0.00022 0.00052 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0.00008 0.00001 -0.00009 0.00004 -0.00009 0.00006 0.00011 -0.00004 -0.00010 -0.00016 0.00004 0.00013 0.00018 -0.00011 -0.00007 0.00044 -0.00069 0.00025 0.00012 -0.00001 -0.00011 -0.00040 0.00063 -0.00023 -0.00064 -0.00142 0.00005 -0.00003 -0.00016 0.00018 0.00050 0.00066 0.00002 -0.00007 0.00018 0.00000 -0.00008 0.00017 0.00020 0.00012 0.00037 -0.00009 0.00003 -0.00027 -0.00018 -0.00006 -0.00036 -0.00028 -0.00016 -0.00046 0.00006 -0.00003 0.00013 0.00003 -0.00005 -0.00015 0.00012 0.00053 -0.00007 0.00034 0.00034 0.00075 -0.00001 0.00051 0.00009 0.00061 -0.00018 -0.00023 -0.00028 -0.00033 -0.00002 -0.00038 -0.00054 -0.00090 -0.00128 -0.00044 -0.00078 0.00006 -0.00002 0.00037 -0.00048 -0.00009 -0.00056 -0.00047 -0.00010 -0.00001 0.00058 -0.00039 0.00020 -0.00078 0.00060 0.00069 -0.00013 -0.00005 0.00011 -0.00023 0.00015 -0.00018 0.00072 0.00002 0.00064 -0.00007 0.00004 -0.00014 0.00100 0.00082 0.00014 0.00047 0.00006 0.00039 -0.00021 -0.00039 0.00044 0.00027 -0.00053 -0.00033 -0.00035 -0.00015 2.67256 1.87331 2.65861 1.87348 2.63691 1.87792 2.59190 1.94169 2.46333 2.94240 2.94318 2.09150 2.09196 2.87110 2.09273 2.08702 2.88762 2.08636 2.09033 2.70679 2.66719 2.83674 2.68742 2.75115 2.64804 2.67153 2.65945 2.66658 2.06685 2.72315 2.07626 2.68555 2.07691 2.66802 2.80859 2.63259 2.07300 1.93673 1.90870 1.90436 1.80603 1.96812 1.91959 1.90078 1.88407 1.91624 1.87268 1.95867 1.89418 1.90763 1.91090 1.92660 1.86313 1.97269 1.90150 1.88988 1.92104 1.90417 1.87162 2.07214 2.10954 2.10149 2.12602 2.05822 2.09867 2.03248 2.02329 2.22739 2.06648 2.02083 2.19573 2.18469 1.97889 2.11910 2.10514 2.10881 2.06921 2.32116 2.02234 1.93959 2.30170 2.00157 1.97898 2.14214 2.04614 2.09488 2.09863 2.09714 2.08740 2.12869 1.99042 2.16405 2.24330 2.03353 2.00612 1.94635 2.08272 2.25400 -0.05889 3.04893 -0.01092 3.12258 3.13436 -0.00071 0.00162 -3.12516 -0.73172 1.38240 -2.87506 1.37220 -2.79686 -0.77113 -2.86335 -0.74923 1.27649 -0.82178 -2.96315 1.28989 -2.94592 1.19590 -0.83425 1.30113 -0.84024 -2.87038 1.23015 -1.90534 -0.87433 2.27337 -2.92044 0.22726 1.31934 -1.81445 -2.83339 0.31600 -0.78421 2.36519 0.04719 -3.11948 -3.10048 0.01604 3.12659 -0.02231 -0.00880 3.12549 -0.92378 2.20011 2.24346 -0.91583 3.09626 -0.00902 -0.07001 3.10790 -0.02234 3.13891 3.11039 -0.01154 -3.12786 -0.00258 0.02256 -3.13536 3.13706 -0.05507 -0.02374 3.06733 0.01861 -3.11467 3.12787 -0.00542 -3.14104 -0.00592 0.00770 -3.14037 3.13837 0.00558 0.01252 -3.12027 0.02825 -3.13797 -3.06332 0.05365 0.01438 -3.12074 -3.13508 0.01299 -0.00314 3.12181 3.13027 -0.02796 3.13144 0.00761 0.01415 -3.10968 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000493 0.000072 0.006503 0.000986 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.403938e-06 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 1 1 2 2 3 3 4 4 5 6 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 13 14 14 15 15 16 16 17 19 20 20 13 32 17 33 18 34 21 35 19 7 8 22 23 9 24 25 11 26 27 10 14 12 13 12 15 16 17 18 28 19 29 20 30 18 21 21 31 1.4141 0.9913 1.4068 0.9914 1.3953 0.9938 1.3714 1.0273 1.3035 1.557 1.5574 1.1068 1.107 1.5193 1.1075 1.1044 1.528 1.1041 1.1062 1.4323 1.4114 1.5011 1.422 1.4559 1.4012 1.4136 1.4073 1.4111 1.0937 1.4411 1.0987 1.4212 1.0991 1.4119 1.4866 1.393 1.097 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = 0.0002|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0001|-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 13 17 18 21 7 7 7 8 8 22 6 6 6 9 9 24 6 6 6 11 11 26 7 7 10 9 9 12 8 8 12 10 10 11 1 1 10 9 9 18 11 11 19 12 12 20 2 2 13 3 3 14 5 5 15 16 16 21 4 4 19 1 2 3 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 32 33 34 35 8 22 23 22 23 23 9 24 25 24 25 25 11 26 27 26 27 27 10 14 14 12 13 13 12 15 15 11 16 16 10 17 17 18 28 28 19 29 29 20 30 30 13 18 18 14 17 17 15 21 21 21 31 31 19 20 20 110.9623 109.3557 109.105 103.3933 112.7708 109.9761 108.9105 107.9511 109.7958 107.2894 112.217 108.5318 109.3027 109.4918 110.3946 106.7344 113.0349 108.9532 108.2876 110.0657 109.1024 107.2167 118.7282 120.8624 120.4085 121.8182 117.9282 120.2373 116.4496 115.9252 127.6236 118.3983 115.7755 125.8179 125.1583 113.393 121.4212 120.6112 120.8254 118.5622 132.9904 115.8771 111.1271 131.8713 114.6837 113.3932 122.7451 117.233 120.0203 120.2327 120.1632 119.6032 121.9397 114.0821 123.9762 128.5251 116.5135 114.9482 111.5406 119.295 129.158 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0005|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0001 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 32 32 33 33 34 34 35 35 8 8 8 22 22 22 23 23 23 7 7 7 22 22 22 23 23 23 6 6 24 24 25 25 6 6 26 26 27 27 7 7 14 14 7 7 10 10 9 9 13 13 9 9 12 12 8 8 15 15 8 8 12 12 10 10 11 11 1 1 10 10 9 9 28 28 11 11 29 29 12 12 30 30 2 2 13 13 5 5 15 15 16 16 31 1 1 2 2 3 3 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 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 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 13 13 17 17 18 18 21 21 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 10 10 10 10 14 14 14 14 12 12 12 12 13 13 13 13 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 18 18 18 18 21 21 21 21 21 21 21 10 17 13 18 14 17 19 20 9 24 25 9 24 25 9 24 25 11 26 27 11 26 27 11 26 27 10 14 10 14 10 14 12 15 12 15 12 15 12 13 12 13 18 28 18 28 11 16 11 16 1 17 1 17 10 16 10 16 19 29 19 29 20 30 20 30 2 18 2 18 3 17 3 17 5 21 5 21 21 31 21 31 3 14 3 14 4 20 4 20 4 19 4 -3.3375 174.7725 -0.6286 178.9123 179.5949 -0.0509 0.0644 -179.0967 -41.9253 79.2097 -164.7389 78.6211 -160.2439 -44.1925 -164.0696 -42.9346 73.1168 -47.0794 -169.7776 73.9211 -168.7784 68.5234 -47.7779 74.5652 -48.133 -164.4343 70.4789 -109.1658 -50.1024 130.2529 -167.3262 13.0292 75.5858 -103.9906 -162.3374 18.0862 -44.9516 135.472 2.7042 -178.7622 -177.6494 0.8841 179.1507 -1.2653 -0.4879 179.096 -52.9274 126.0786 128.5723 -52.4217 177.4759 -0.4912 -3.9664 178.0665 -1.2788 179.825 178.2402 -0.656 -179.1808 -0.1213 1.298 -179.6425 179.7069 -3.1325 -1.3713 175.7893 1.0318 -178.4967 179.2211 -0.3075 -179.9742 -0.3265 0.4325 -179.9197 179.7736 0.3182 0.6807 -178.7747 1.6162 -179.7843 -175.5728 3.0268 0.816 -178.8321 -179.63 0.722 -0.1678 178.8887 179.326 -1.6175 179.4489 0.4553 0.8311 -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 = -0.0001|-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 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 0 272.16819999999984 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.13220 0.85957 0.93735 0.89368 1.05923 1.14043 1.28727 0.27679 0.37403 0.48805 1.13222 0.85955 0.93934 0.89778 1.16095 1.04057 1.27548 0.39983 0.27117 0.48514 1.13226 0.85947 0.94643 0.89352 1.02519 1.16085 1.28498 0.25805 0.36703 0.49611 1.13229 0.85945 0.94753 0.89958 1.00139 1.22855 1.22860 0.21208 0.45022 0.45142 1.13242 0.85927 0.96493 0.86303 1.09293 1.18536 1.13245 0.22877 0.41991 0.39383 1.17431 0.81420 0.72816 0.59866 0.90743 0.88150 0.86619 0.18449 0.15856 0.08252 1.17422 0.81412 0.71816 0.70765 0.91627 0.88664 0.88905 0.24547 0.15626 0.15257 1.17423 0.81409 0.71849 0.73143 0.91757 0.87799 0.89031 0.23016 0.14609 0.16421 1.17433 0.81379 0.75138 0.40267 0.92310 0.88790 0.79435 -0.21509 -0.18722 0.12856 1.17417 0.81377 0.73422 0.45231 0.89244 0.90500 0.86434 -0.06975 -0.04430 0.21073 1.17443 0.81370 0.76184 0.39058 0.94003 0.84909 0.78581 -0.15221 -0.08916 0.02143 1.17429 0.81370 0.74752 0.45747 0.91213 0.87077 0.84443 -0.08173 0.05056 -0.00070 1.17429 0.81385 0.76006 0.32195 0.90898 0.81989 0.85449 0.04674 0.06036 0.17974 1.17426 0.81401 0.74291 0.55658 0.92418 0.90584 0.83115 0.20730 0.25441 0.26398 1.17434 0.81383 0.75013 0.57861 0.92737 0.87620 0.83418 0.12485 0.24429 0.25209 1.17438 0.81386 0.75143 0.55764 0.92923 0.86384 0.82832 0.11228 0.19374 0.12183 1.17421 0.81397 0.75501 0.31454 0.89570 0.82407 0.88588 0.15471 0.06295 0.20501 1.17434 0.81391 0.77183 0.29567 0.77536 0.94669 0.84961 -0.01423 0.02728 0.16231 1.17443 0.81375 0.78703 0.30375 0.89290 0.84104 0.81563 0.06998 0.13229 0.09800 1.17429 0.81401 0.74749 0.53317 0.91780 0.87195 0.86243 0.05919 0.19079 0.18191 1.17449 0.81374 0.78234 0.36333 0.83283 0.84437 0.85112 -0.02673 0.12646 0.08401 0.51355 0.26082 0.51397 0.26253 0.51084 0.25961 0.51425 0.24927 0.51388 0.25337 0.50744 0.24559 0.51406 0.21523 0.50812 0.24332 0.51179 0.22496 0.50757 0.24495 0.46905 0.14160 0.46543 0.13702 0.46742 0.14791 0.44572 0.16648 -1.1378 -0.5275 -0.4299 1.3257 -143.7625 -111.2214 -121.8006 2.5751 4.8546 1.8177 -18.1677 14.3734 3.7942 2.5751 4.8546 1.8177 -57.2493 -24.1462 -14.3051 -18.6955 -47.7491 0.0647 -7.1009 -10.6078 -10.3600 -0.2465 -6323.0741 -1639.7836 -563.2760 32.0826 133.3170 -16.7144 61.1745 -47.6921 28.6143 -1290.4173 -1184.0151 -350.0758 86.2394 -22.1877 -10.1487 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 0 272.16819999999984 AuxInfo=1/0/N:6,8,7,16,20,15,14,11,9,12,21,19,18,10,17,13,4,5,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:35OOOOO1CCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s9;s8;s10s11;s1s10;s9;s11;s12;s2s13;s3s14s17;s5s15;s16;s4s19s20;s6;s6;s7;s7;s8;s8;s14;s15;s16;s20;s1;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.732203 0.000000 4.789301 2.757124 0.000000 6.330618 8.931614 10.186217 0.000000 6.917644 9.392646 10.258830 2.523399 0.000000 5.541810 6.486426 5.883444 6.870621 5.719220 0.000000 5.055021 5.752021 4.982576 6.881491 6.265271 1.556960 0.000000 4.721703 6.130688 6.175799 6.037825 4.848139 1.557436 2.593607 0.000000 3.783278 4.232969 3.725533 7.023435 6.759929 2.553678 1.519305 2.917357 0.000000 2.517484 3.769557 4.250311 6.032781 6.034349 3.203987 2.540050 2.850923 1.432340 0.000000 4.148640 6.097413 6.598970 4.567297 3.750376 2.573472 2.982470 1.528001 3.152244 2.539970 0.000000 2.996719 5.004661 5.750605 4.589748 4.565320 3.253354 2.955182 2.536945 2.563561 1.501051 1.455883 0.000000 1.414116 2.470083 3.716948 6.683748 6.981561 4.487136 3.834269 3.981065 2.445739 1.422009 3.684703 2.534772 0.000000 4.220838 3.703508 2.433248 8.349173 8.161445 3.565454 2.549584 4.069566 1.411407 2.467832 4.507339 3.852757 2.813095 0.000000 5.195036 7.383571 7.997737 3.730730 2.400685 3.475352 4.084002 2.483977 4.498138 3.880214 1.401172 2.563890 4.956992 5.876980 0.000000 3.040273 5.342304 6.460593 3.744888 4.485401 4.560583 4.065026 3.886548 3.628841 2.469148 2.554702 1.413573 3.039991 4.797911 3.138734 0.000000 2.358086 1.406775 2.433075 8.066483 8.343696 5.127550 4.346447 4.885223 2.827296 2.467638 4.893077 3.835941 1.407320 2.439871 6.232841 4.374072 0.000000 3.675255 2.406289 1.395272 8.813117 8.869065 4.756669 3.848027 4.928532 2.451857 2.855044 5.232474 4.355462 2.441749 1.411102 6.627025 5.105185 1.411879 0.000000 5.681024 8.119899 8.996141 2.363794 1.303469 4.809617 5.194099 3.900059 5.547642 4.756270 2.606490 3.274192 5.696905 6.941704 1.441102 3.217215 7.060210 7.602862 0.000000 4.149538 6.628155 7.875122 2.385523 3.681319 5.483846 5.156666 4.723514 4.960567 3.859745 3.216601 2.588401 4.404220 6.185629 3.173803 1.421202 5.752354 6.525030 2.601093 0.000000 5.209537 7.754197 8.892456 1.371373 2.343119 5.582716 5.584297 4.733623 5.681622 4.696605 3.233980 3.232722 5.425726 7.016854 2.584773 2.535075 6.812226 7.508713 1.486558 1.393033 0.000000 6.038906 6.615410 5.711160 7.918183 6.662326 1.106793 2.196935 2.170977 2.963240 3.809959 3.496103 4.138989 4.917145 3.593058 4.410462 5.503396 5.316286 4.761752 5.799865 6.501389 6.621158 0.000000 6.433396 7.532508 6.892782 6.779075 5.403713 1.107027 2.183309 2.195206 3.479809 4.084614 2.946995 3.840125 5.441240 4.523926 3.439206 5.005912 6.157658 5.778838 4.676858 5.710016 5.595571 1.782915 0.000000 5.197900 6.223844 5.705637 6.116045 5.674595 2.178677 1.107457 2.984803 2.158148 2.761850 2.851662 2.741994 4.122877 3.319545 3.735596 3.572887 4.833745 4.515476 4.620657 4.492005 4.892024 3.077520 2.394097 0.000000 5.920341 6.222347 4.955331 7.850879 7.209676 2.186471 1.104412 3.523005 2.167368 3.450807 4.064890 4.029087 4.607019 2.646337 5.098222 5.063243 4.850507 4.051773 6.194547 6.149092 6.589553 2.429885 2.598322 1.774973 0.000000 5.572936 7.053623 7.122076 6.266461 4.672230 2.182110 3.527832 1.104083 3.995831 3.919330 2.170582 3.446763 4.967586 5.079914 2.554660 4.696654 5.870173 5.925531 3.970724 5.322402 5.065950 2.547293 2.443764 3.877716 4.346298 0.000000 4.136739 5.310023 5.461261 6.629538 5.646265 2.174961 2.935090 1.106187 2.728134 2.569273 2.159800 2.703153 3.394262 3.637090 3.289640 4.079263 4.157013 4.266417 4.633323 5.091289 5.297918 2.401762 3.080882 3.551709 3.810262 1.779224 0.000000 5.313045 4.564439 2.647917 9.162959 8.840034 3.777857 2.775429 4.613940 2.184100 3.464271 5.233180 4.743891 3.906610 1.093709 6.551660 5.723061 3.422398 2.159441 7.670344 7.072144 7.837007 3.600670 4.626485 3.620037 2.419707 5.544262 4.277903 0.000000 6.071448 8.136901 8.578585 4.461636 2.528035 3.511251 4.470758 2.577759 5.078738 4.656641 2.124694 3.500969 5.767338 6.412037 1.098735 4.222266 6.966309 7.249486 2.103668 4.244869 3.494851 4.305255 3.276579 4.247364 5.390753 2.186875 3.476829 6.979869 0.000000 2.684287 4.753405 5.995866 4.489864 5.534194 5.169326 4.395377 4.651177 3.691804 2.550626 3.487922 2.122191 2.736348 4.626961 4.218708 1.099054 3.915262 4.723715 4.288482 2.113780 3.438628 6.040646 5.712676 3.947221 5.282671 5.562665 4.682335 5.581028 5.290927 0.000000 4.502494 6.925572 8.339592 2.534823 4.437840 6.486585 6.010114 5.781953 5.713062 4.591184 4.291956 3.505097 4.923575 6.835403 4.252410 2.148284 6.195476 7.047718 3.524015 1.096985 2.105481 7.501342 6.721508 5.297900 6.947784 6.411695 6.089737 7.736922 5.308036 2.348016 0.000000 0.991278 3.718802 5.634288 5.417649 6.027380 5.402739 5.065473 4.414146 4.007978 2.599122 3.604340 2.539131 1.996333 4.727971 4.471525 2.413741 3.213071 4.422726 4.823517 3.349248 4.324414 6.020402 6.189433 5.072464 6.036808 5.180958 3.985060 5.813833 5.383505 2.319198 3.762475 0.000000 2.223456 0.991420 3.739899 8.511255 9.113046 6.829823 6.179929 6.270110 4.682184 3.924052 6.062436 4.935806 2.508929 4.408055 7.253066 5.099070 1.971402 3.235788 7.864625 6.272564 7.405572 7.055003 7.850024 6.551047 6.780668 7.149178 5.463240 5.357428 8.051616 4.502504 6.496421 3.189113 0.000000 4.675170 2.224251 0.993757 10.464136 10.678342 6.637995 5.776538 6.752959 4.411600 4.670550 7.080974 6.143599 3.847323 3.250799 8.468929 6.733658 2.446222 1.960097 9.401724 8.124357 9.204238 6.501238 7.677534 6.448618 5.852535 7.688240 5.959411 3.612027 9.097853 6.183849 8.510348 5.602892 3.203721 0.000000 7.000177 9.606126 10.757621 1.027334 1.809853 6.930793 7.142257 6.080810 7.439403 6.531254 4.717206 5.039838 7.288607 8.810978 3.629304 4.428046 8.683698 9.368107 2.188971 3.186096 1.894402 7.953765 6.717745 6.402523 8.100851 6.134644 6.763918 9.577423 4.131348 5.290779 3.515585 6.067185 9.212674 11.082736 0.000000 0.6323489 0.1845033 0.1539593 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= 230 230 230 230 230 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 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= 11935 NPrTT= 61908 LenC2= 10522 LenP2D= 34456. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 1.78D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 230 230 230 230 230 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -992.598547692572 -992.718842512818 -0.120294820247 -992.838835385012 -0.119992872194 -989.653950896387 3.184884488625 -992.692131273515 -3.038180377128 -992.941711314835 -0.249580041320 -992.952475614071 -0.010764299236 -992.955006775692 -0.002531161621 -992.955655286210 -0.000648510518 -992.955688577299 -0.000033291089 -992.955689566596 -0.000000989297 -992.955853082912 -0.000163516316 -992.955853443416 -0.000000360505 -992.955853116590 0.000000326826 -992.955853634472 -0.000000517882 -992.955853676274 -0.000000041802 -992.955853677259 -0.000000000985 -992.955853677568 -0.000000000308 -992.955853677602 -0.000000000035 -992.955853677649 -0.000000000047 -992.955853678 20 9.892040147872e+02 -5.621873855884e+03 1.988938509882e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411476709. IVT= 191408 IEndB= 191408 NGot= 939524096 MDV= 534873228 LenX= 534873228 LenY= 534816143 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.47644785e-01 -2.07522211e-01 -1.69130007e-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 8 8 8 8 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 0.016604430 -0.023634063 -0.011548731 -0.003732463 -0.022683377 -0.009821306 -0.031840998 -0.012768277 -0.004517966 0.023374797 -0.002387682 -0.000717996 0.079264295 0.018149391 -0.028920183 -0.000305227 0.014531843 -0.001347885 0.002484726 0.002494640 0.013551718 -0.002772007 -0.000412876 -0.014840473 -0.002991873 0.006417535 0.004575288 -0.002846152 0.002899756 0.000474393 -0.024917983 -0.003140617 0.001600066 -0.015061013 0.021682374 -0.019442790 -0.012328023 0.011590032 0.007632480 0.000419600 0.000188274 -0.000696918 0.030087073 0.008846667 -0.006322428 0.015479864 -0.030975068 0.020986937 0.002835838 0.019674771 0.008223678 0.015687983 0.000672107 -0.000223273 -0.062349047 -0.022256704 0.029315669 -0.029799463 -0.012361641 0.015455755 0.020838842 0.011731286 -0.011025678 0.000492675 -0.001434369 -0.000568784 0.000367133 -0.000397145 -0.000542608 0.000092853 0.000524173 -0.003006988 0.000127127 -0.002072832 -0.002227965 0.001329337 -0.001662156 0.003940578 0.000720225 0.001116499 0.004667778 -0.001554315 0.001990905 0.001178947 -0.002434918 -0.003558320 0.001526305 0.001419828 0.004893564 -0.003106547 0.001513942 0.002197351 -0.003204923 -0.004273571 -0.000802615 0.001515154 -0.004528204 0.003813534 0.001941571 0.004612267 0.007881779 0.003047890 -0.016017578 -0.000748740 0.002449236 0.079264295 0.015343780 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -992.974718571776 -992.974739763653 -0.000021191877 -992.974732389214 0.000007374438 -992.974740798658 -0.000008409444 -992.974741303663 -0.000000505005 -992.974741316662 -0.000000012998 -992.974741324120 -0.000000007458 -992.974741324354 -0.000000000234 -992.974741324375 -0.000000000022 -992.974741324396 -0.000000000021 -992.974741324 10 9.883081174791e+02 -5.579852744760e+03 1.968234243259e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411476709. IVT= 191408 IEndB= 191408 NGot= 939524096 MDV= 534873228 LenX= 534873228 LenY= 534816143 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= 28441 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 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 -18.816177 -18.808948 -18.807947 -18.798018 -18.754742 -9.998223 -9.992674 -9.984683 -9.977783 -9.974853 -9.955391 -9.952078 -9.946536 -9.939734 -9.932210 -9.929669 -9.927623 -9.915459 -9.913397 -9.910083 -9.909800 -1.005131 -1.002442 -0.984513 -0.967268 -0.932386 -0.812511 -0.782425 -0.753053 -0.724241 -0.721105 -0.686752 -0.677933 -0.639603 -0.616582 -0.604291 -0.588669 -0.567425 -0.538131 -0.530621 -0.519526 -0.505573 -0.494527 -0.473531 -0.469811 -0.455626 -0.433887 -0.416000 -0.411038 -0.410267 -0.398311 -0.395611 -0.393823 -0.386740 -0.370456 -0.365943 -0.355566 -0.348867 -0.343569 -0.341459 -0.329579 -0.326417 -0.325014 -0.319519 -0.316848 -0.314046 -0.310852 -0.305792 -0.296982 -0.271651 -0.254924 -0.226915 -0.220136 -0.201575 -0.191146 -0.114304 -0.102943 -0.035100 -0.034130 0.000858 0.034503 0.044340 0.057984 0.063615 0.077958 0.083609 0.087722 0.094813 0.099544 0.102403 0.105819 0.109782 0.121836 0.137477 0.141852 0.144968 0.158367 0.159187 0.163599 0.168796 0.178584 0.181821 0.187178 0.193978 0.200483 0.200951 0.221120 0.225731 0.232696 0.243376 0.247610 0.254445 0.262201 0.266120 0.270848 0.276336 0.280982 0.288368 0.300077 0.312148 0.320210 0.324479 0.332308 0.335106 0.339494 0.349338 0.353736 0.359942 0.370456 0.373912 0.377266 0.381862 0.387433 0.392978 0.396626 0.408830 0.417045 0.429250 0.429752 0.434594 0.442179 0.450284 0.454925 0.456526 0.469135 0.476504 0.487367 0.497168 0.502745 0.513508 0.522643 0.528380 0.533673 0.558533 0.563825 0.570987 0.576714 0.600395 0.613429 0.616204 0.618298 0.636058 0.648198 0.657930 0.666284 0.688404 0.711407 0.724905 0.738241 0.744466 0.760095 0.775103 0.791895 0.799658 0.817230 0.824245 0.834349 0.861847 0.867267 0.875271 0.891741 0.911650 0.923620 0.938081 0.948196 0.966313 0.972801 0.982610 0.990273 1.009229 1.016190 1.041363 1.051593 1.059046 1.066677 1.082782 1.092131 1.107900 1.115620 1.121898 1.133854 1.137258 1.186649 1.192385 1.202465 1.230407 1.239845 1.318279 1.346222 1.362871 1.418620 1.492310 1.670637 1.694430 1.737061 1.747581 1.765727 22.240123 22.413316 22.515711 22.534611 22.565827 22.574678 22.597892 22.606660 22.640647 22.666545 22.674284 22.678264 22.713530 22.730879 22.735933 22.799876 41.494337 41.509674 41.510965 41.526881 41.557115 29.116936 29.117350 29.115959 29.116873 29.118145 15.954432 15.954434 15.954616 15.955228 15.953689 15.955134 15.953964 15.954100 15.953875 15.953003 15.952568 15.954619 15.956027 15.958344 15.956408 15.953545 2.461806 2.456949 2.586599 2.718591 2.697659 1.505896 1.593282 1.520080 1.668637 1.639385 1.701552 1.845097 1.608815 1.713389 1.620977 1.631641 1.664985 1.628337 1.562556 1.599936 1.648728 1.642093 1.453235 1.843231 1.486256 1.385717 1.278868 1.251513 1.280908 1.309967 1.340614 1.323601 1.554756 2.081837 1.745417 1.706100 1.531082 1.861309 1.510323 1.889651 1.723945 1.589344 1.778731 1.946057 2.050787 1.954920 1.456230 1.374109 1.597101 1.545692 2.370720 1.701564 1.789485 1.864748 1.609214 1.782833 1.766983 1.710727 1.849833 1.732285 1.635087 1.947643 1.816161 1.576427 1.677674 1.402704 1.572938 1.473010 1.227645 1.703890 1.477191 1.407052 1.328831 1.326557 1.550566 1.298974 1.712212 1.158920 1.985626 1.683868 2.437414 1.401427 1.895990 1.917594 1.724691 1.374571 1.605530 1.968250 1.523125 1.498909 1.419430 1.406290 1.502204 1.750312 1.479390 1.423787 1.659239 1.872389 1.589709 1.362518 1.750150 1.996454 1.712332 1.884593 1.761436 2.054580 1.695718 1.986879 2.293175 1.858672 1.902960 2.119283 1.843612 2.178187 2.301938 2.428094 1.792508 1.973738 2.062792 1.831885 1.923454 2.152073 2.059998 2.165908 2.330293 2.366084 2.055832 1.993232 2.343082 2.132141 2.299982 1.961813 2.233816 2.183605 2.115536 2.925604 2.880826 2.293039 2.110328 2.797385 2.427479 2.565759 2.252063 2.404143 2.508897 2.353624 2.211888 2.454636 2.409001 2.431880 2.496269 2.599924 2.640956 2.600657 2.518422 2.665598 2.647573 2.680562 2.941809 2.704378 2.948529 2.822405 2.854906 2.682726 2.923186 2.922362 2.920041 2.675646 3.059483 2.838120 2.916181 2.922227 2.767048 2.804490 2.789052 2.854094 2.794819 2.825962 2.824702 2.856314 2.878006 2.875820 2.861907 2.734286 3.105927 2.917325 2.938745 2.882025 2.848969 2.883477 2.920275 5.098534 5.018399 5.156670 5.088753 5.083158 57.413650 57.409142 57.414445 57.403703 57.411476 57.407369 57.405276 57.397575 57.403594 57.400140 57.398981 57.380172 57.400705 57.393536 57.385625 57.389292 105.846300 105.846734 105.844263 105.844508 105.841326 9.883081174791D+02 PT3001.200S 2018-04-20T22:55:48.000+02:00 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 O O O O 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 -0.448600 -0.462040 -0.423887 -0.411105 -0.272895 -0.396027 -0.660416 -0.664573 0.526238 0.067072 0.504468 0.211555 0.059642 -0.674618 -0.575895 -0.346542 -0.086063 0.197215 0.071188 -0.353032 0.154036 0.225632 0.223504 0.229550 0.236482 0.232757 0.246970 0.270714 0.248567 0.263251 0.247474 0.389355 0.397554 0.384675 0.387794 0.00000 -9.99822 -9.99267 -9.98468 -9.97778 -9.97485 -9.95539 -9.95208 -9.94654 -9.93973 -9.93221 -9.92967 -9.92762 -9.91546 -9.91340 -9.91008 -9.90980 -1.00513 -1.00244 -0.98451 -0.96727 -0.93239 -0.81251 -0.78243 -0.75305 -0.72424 -0.72111 -0.68675 -0.67793 -0.63960 -0.61658 -0.60429 -0.58867 -0.56742 -0.53813 -0.53062 -0.51953 -0.50557 -0.49453 -0.47353 -0.46981 -0.45563 -0.43389 -0.41600 -0.41104 -0.41027 -0.39831 -0.39561 -0.39382 -0.38674 -0.37046 -0.36594 -0.35557 -0.34887 -0.34357 -0.34146 -0.32958 -0.32642 -0.32501 -0.31952 -0.31685 -0.31405 -0.31085 -0.30579 -0.29698 -0.27165 -0.25492 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1.08278 1.09213 1.10790 1.11562 1.12190 1.13385 1.13726 1.18665 1.19239 1.20246 1.23041 1.23985 1.31828 1.34622 1.36287 1.41862 1.49231 1.67064 1.69443 1.73706 1.74758 1.76573 22.24012 22.41332 22.51571 22.53461 22.56583 22.57468 22.59789 22.60666 22.64065 22.66655 22.67428 22.67826 22.71353 22.73088 22.73593 22.79988 41.49434 41.50967 41.51096 41.52688 41.55711 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 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 -18.81618 -18.80895 -18.80795 -18.79802 -18.75474 -9.99822 -9.99267 -9.98468 -9.97778 -9.97485 -9.95539 -9.95208 -9.94654 -9.93973 -9.93221 -9.92967 -9.92762 -9.91546 -9.91340 -9.91008 -9.90980 -1.00513 -1.00244 -0.98451 -0.96727 -0.93239 -0.81251 -0.78243 -0.75305 -0.72424 -0.72111 -0.68675 -0.67793 -0.63960 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.13225 0.85952 0.93991 0.90308 1.06179 1.11712 1.28732 0.28427 0.38014 0.49672 1.13225 0.85954 0.94034 0.90251 1.15766 1.02415 1.28443 0.40459 0.26702 0.49938 1.13230 0.85945 0.94849 0.90041 1.01709 1.15004 1.28920 0.27726 0.35155 0.50425 1.13234 0.85937 0.95283 0.90444 1.00596 1.20922 1.22973 0.21864 0.41736 0.46212 1.13254 0.85918 0.96714 0.89861 1.04388 1.20798 1.10886 0.25099 0.44426 0.42160 1.17434 0.81421 0.72828 0.60974 0.90262 0.87628 0.86185 0.17437 0.15428 0.09351 1.17424 0.81414 0.71859 0.71009 0.91550 0.88036 0.88618 0.24162 0.15656 0.15248 1.17425 0.81411 0.71928 0.72870 0.91673 0.87552 0.88705 0.22906 0.14340 0.16360 1.17438 0.81382 0.75071 0.42885 0.91326 0.88364 0.78498 -0.20579 -0.18201 0.14270 1.17423 0.81380 0.73398 0.48281 0.88475 0.89698 0.85605 -0.07161 -0.09344 0.22464 1.17448 0.81374 0.75918 0.44115 0.92318 0.85152 0.77331 -0.13414 -0.08038 0.03800 1.17436 0.81375 0.74657 0.49158 0.90098 0.87026 0.82086 -0.09146 -0.01520 0.03051 1.17435 0.81385 0.75757 0.36586 0.90640 0.80364 0.84694 0.06394 0.04903 0.18794 1.17429 0.81404 0.74285 0.56527 0.91636 0.90598 0.82445 0.19510 0.24296 0.26602 1.17438 0.81388 0.75169 0.57733 0.91455 0.88278 0.81602 0.12134 0.22619 0.25023 1.17440 0.81391 0.75118 0.57104 0.92916 0.87417 0.80127 0.12722 0.18814 0.15632 1.17426 0.81396 0.75486 0.34242 0.89161 0.81571 0.88051 0.13960 0.04446 0.20883 1.17439 0.81393 0.76981 0.32168 0.76713 0.94298 0.84115 -0.00942 0.01095 0.17264 1.17449 0.81381 0.78186 0.34555 0.87372 0.85799 0.78828 0.04623 0.08832 0.14226 1.17432 0.81405 0.74877 0.53762 0.90891 0.89506 0.83010 0.05613 0.16847 0.20835 1.17450 0.81379 0.78129 0.38068 0.83721 0.86823 0.80659 -0.03104 0.07937 0.13305 0.51408 0.25953 0.51408 0.26216 0.51194 0.25478 0.51520 0.24954 0.51559 0.25142 0.51015 0.24276 0.51140 0.22249 0.50998 0.24612 0.51476 0.20563 0.50928 0.24404 0.47160 0.13706 0.46783 0.13281 0.47255 0.14081 0.44382 0.17608 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 O O O O 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 -0.462115 -0.471879 -0.430033 -0.392010 -0.335043 -0.389488 -0.649757 -0.651702 0.495455 0.097803 0.439946 0.257791 0.030478 -0.647304 -0.528393 -0.386810 -0.066223 0.194764 0.087496 -0.341777 0.156320 0.226387 0.223759 0.233277 0.235262 0.232983 0.247088 0.266111 0.243895 0.279602 0.246677 0.391346 0.399352 0.386640 0.380096 0.00000 -7.81163003e-01 -1.97541055e-01 -2.11171199e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.9855 -0.5021 -0.5367 2.1172 -152.7318 -111.1767 -122.0075 0.9936 2.7919 0.9609 -24.0932 17.4620 6.6312 0.9936 2.7919 0.9609 -95.4616 -24.4108 -22.3734 -25.6335 -50.5187 -9.8058 -1.1982 -8.4095 -10.5856 -0.6407 -6981.3576 -1741.7878 -488.1811 -3.6059 68.8931 -39.7958 65.7766 -55.3796 43.9115 -1390.6552 -1185.1987 -362.2629 82.7670 -26.1665 -16.7027 0 -992.9747413 9.123E-9 7.499E-5 -17.9126865,12.9825665,4.9301199,0.7386927,2.0756732,0.7143884 C01 [X(C16H14O5)] -0.781163 -0.1975411 -0.2111712 @ -0.000049320 -0.000132950 -0.000070361 -0.000018899 -0.000094280 -0.000048369 -0.000122437 -0.000034019 -0.000023286 0.000147835 0.000127140 -0.000094734 0.000060531 -0.000174243 0.000136709 0.000006694 0.000085414 -0.000024284 0.000035126 -0.000020843 0.000076877 -0.000012621 0.000024436 -0.000108871 -0.000028027 0.000057291 0.000010706 -0.000030041 0.000073967 0.000070077 -0.000097530 -0.000041247 0.000041497 -0.000043789 0.000105503 -0.000063661 -0.000049550 -0.000018698 0.000046819 0.000045350 -0.000053662 -0.000031949 0.000125577 -0.000036929 0.000048243 0.000148976 -0.000130509 0.000012617 0.000027532 0.000150947 0.000007342 0.000099247 0.000034407 0.000013589 -0.000187347 -0.000063479 -0.000008946 -0.000202819 0.000080433 -0.000032410 -0.000199927 0.000064132 -0.000016298 0.000020251 -0.000011581 -0.000002145 0.000010392 -0.000017910 0.000014125 -0.000009602 -0.000023637 -0.000032555 -0.000020195 -0.000009477 -0.000026061 0.000010669 0.000012406 0.000046047 0.000003643 0.000002437 0.000046341 -0.000017735 0.000008037 0.000008736 -0.000009885 -0.000021025 0.000005163 0.000011128 0.000025152 0.000055465 0.000003187 -0.000016036 -0.000015692 0.000034246 0.000010055 -0.000057514 -0.000018372 0.000016140 -0.000005303 0.000001453 0.000022625 -0.000005803 0.000326261 0.000000004 0.000027888 272.16819999999984 AuxInfo=1/0/N:6,8,7,16,20,15,14,11,9,12,21,19,18,10,17,13,4,5,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:35OOOOO1CCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s9;s8;s10s11;s1s10;s9;s11;s12;s2s13;s3s14s17;s5s15;s16;s4s19s20;s6;s6;s7;s7;s8;s8;s14;s15;s16;s20;s1;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000298124 EM64L-G09RevD.01 20-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C16H14O5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 272.16819999999984 0 1 AuxInfo=1/0/N:6,8,7,16,20,15,14,11,9,12,21,19,18,10,17,13,4,5,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:35OOOOO1CCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s9;s8;s10s11;s1s10;s9;s11;s12;s2s13;s3s14s17;s5s15;s16;s4s19s20;s6;s6;s7;s7;s8;s8;s14;s15;s16;s20;s1;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7448.inp" -scrdir="/scratch/" chk=000298124-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 000298124 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 16 16 16 16 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 15.9949146 15.9949146 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 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 0 0 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| 0.000310 0.000080 0.019081 0.006553 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.050681e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1630.3356223380 238 560 238 75 75 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 0 272.16819999999984 AuxInfo=1/0/N:6,8,7,16,20,15,14,11,9,12,21,19,18,10,17,13,4,5,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:35OOOOO1CCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s9;s8;s10s11;s1s10;s9;s11;s12;s2s13;s3s14s17;s5s15;s16;s4s19s20;s6;s6;s7;s7;s8;s8;s14;s15;s16;s20;s1;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.732202 0.000000 4.789300 2.757124 0.000000 6.330618 8.931615 10.186217 0.000000 6.917645 9.392646 10.258830 2.523399 0.000000 5.541810 6.486426 5.883443 6.870621 5.719220 0.000000 5.055021 5.752021 4.982575 6.881490 6.265271 1.556959 0.000000 4.721704 6.130688 6.175798 6.037825 4.848140 1.557437 2.593606 0.000000 3.783278 4.232968 3.725532 7.023435 6.759930 2.553679 1.519305 2.917357 0.000000 2.517484 3.769557 4.250311 6.032781 6.034348 3.203987 2.540049 2.850922 1.432340 0.000000 4.148641 6.097413 6.598970 4.567296 3.750376 2.573473 2.982470 1.528001 3.152245 2.539970 0.000000 2.996720 5.004662 5.750605 4.589748 4.565319 3.253354 2.955181 2.536945 2.563561 1.501051 1.455883 0.000000 1.414116 2.470083 3.716948 6.683749 6.981561 4.487136 3.834269 3.981065 2.445738 1.422009 3.684704 2.534772 0.000000 4.220838 3.703507 2.433247 8.349174 8.161445 3.565454 2.549584 4.069566 1.411407 2.467833 4.507340 3.852758 2.813095 0.000000 5.195038 7.383572 7.997737 3.730730 2.400684 3.475352 4.084002 2.483978 4.498139 3.880214 1.401173 2.563890 4.956993 5.876981 0.000000 3.040274 5.342304 6.460593 3.744888 4.485401 4.560583 4.065026 3.886548 3.628841 2.469148 2.554703 1.413573 3.039992 4.797912 3.138735 0.000000 2.358086 1.406775 2.433075 8.066483 8.343696 5.127550 4.346447 4.885223 2.827295 2.467639 4.893078 3.835941 1.407320 2.439871 6.232842 4.374073 0.000000 3.675256 2.406289 1.395271 8.813118 8.869065 4.756669 3.848026 4.928532 2.451856 2.855045 5.232474 4.355463 2.441749 1.411102 6.627026 5.105186 1.411879 0.000000 5.681025 8.119900 8.996141 2.363794 1.303468 4.809617 5.194099 3.900059 5.547642 4.756270 2.606490 3.274192 5.696906 6.941705 1.441102 3.217215 7.060210 7.602863 0.000000 4.149539 6.628156 7.875122 2.385522 3.681319 5.483846 5.156666 4.723515 4.960568 3.859745 3.216601 2.588401 4.404220 6.185629 3.173803 1.421203 5.752354 6.525031 2.601093 0.000000 5.209538 7.754197 8.892455 1.371374 2.343119 5.582716 5.584296 4.733622 5.681622 4.696604 3.233979 3.232722 5.425726 7.016854 2.584772 2.535074 6.812226 7.508713 1.486558 1.393033 0.000000 6.038906 6.615410 5.711160 7.918183 6.662326 1.106793 2.196935 2.170977 2.963241 3.809959 3.496103 4.138988 4.917144 3.593058 4.410462 5.503396 5.316286 4.761752 5.799865 6.501388 6.621157 0.000000 6.433397 7.532508 6.892781 6.779075 5.403713 1.107026 2.183309 2.195206 3.479810 4.084614 2.946995 3.840125 5.441240 4.523926 3.439206 5.005912 6.157658 5.778838 4.676858 5.710016 5.595571 1.782914 0.000000 5.197901 6.223844 5.705637 6.116046 5.674596 2.178677 1.107457 2.984804 2.158148 2.761850 2.851663 2.741994 4.122877 3.319545 3.735596 3.572887 4.833745 4.515476 4.620657 4.492006 4.892024 3.077520 2.394098 0.000000 5.920341 6.222348 4.955330 7.850879 7.209676 2.186471 1.104412 3.523005 2.167369 3.450808 4.064890 4.029088 4.607019 2.646338 5.098223 5.063243 4.850507 4.051773 6.194547 6.149092 6.589553 2.429885 2.598322 1.774973 0.000000 5.572937 7.053623 7.122076 6.266461 4.672229 2.182111 3.527831 1.104083 3.995831 3.919330 2.170582 3.446763 4.967587 5.079915 2.554660 4.696654 5.870174 5.925531 3.970724 5.322402 5.065949 2.547293 2.443763 3.877716 4.346298 0.000000 4.136739 5.310023 5.461261 6.629537 5.646264 2.174961 2.935090 1.106186 2.728134 2.569273 2.159799 2.703153 3.394262 3.637090 3.289640 4.079263 4.157013 4.266418 4.633323 5.091289 5.297917 2.401761 3.080881 3.551709 3.810262 1.779224 0.000000 5.313045 4.564439 2.647917 9.162960 8.840035 3.777857 2.775429 4.613940 2.184100 3.464272 5.233180 4.743892 3.906611 1.093709 6.551661 5.723062 3.422398 2.159441 7.670344 7.072144 7.837007 3.600670 4.626485 3.620037 2.419707 5.544263 4.277904 0.000000 6.071448 8.136901 8.578585 4.461635 2.528035 3.511251 4.470758 2.577759 5.078738 4.656640 2.124693 3.500969 5.767338 6.412037 1.098735 4.222266 6.966309 7.249486 2.103668 4.244868 3.494850 4.305255 3.276580 4.247364 5.390753 2.186874 3.476828 6.979870 0.000000 2.684287 4.753406 5.995866 4.489864 5.534194 5.169326 4.395376 4.651177 3.691804 2.550626 3.487922 2.122191 2.736348 4.626961 4.218709 1.099054 3.915262 4.723715 4.288482 2.113780 3.438627 6.040646 5.712677 3.947222 5.282671 5.562665 4.682335 5.581029 5.290927 0.000000 4.502494 6.925572 8.339592 2.534822 4.437840 6.486585 6.010113 5.781953 5.713062 4.591183 4.291955 3.505097 4.923575 6.835403 4.252410 2.148284 6.195476 7.047718 3.524016 1.096985 2.105480 7.501342 6.721508 5.297899 6.947784 6.411695 6.089736 7.736922 5.308036 2.348016 0.000000 0.991278 3.718802 5.634288 5.417649 6.027380 5.402739 5.065472 4.414146 4.007978 2.599122 3.604340 2.539132 1.996333 4.727971 4.471526 2.413741 3.213071 4.422726 4.823518 3.349248 4.324414 6.020402 6.189433 5.072464 6.036808 5.180959 3.985060 5.813833 5.383505 2.319198 3.762474 0.000000 2.223456 0.991419 3.739899 8.511256 9.113046 6.829823 6.179928 6.270109 4.682183 3.924052 6.062436 4.935807 2.508929 4.408055 7.253067 5.099070 1.971402 3.235789 7.864625 6.272565 7.405572 7.055002 7.850024 6.551047 6.780668 7.149178 5.463240 5.357428 8.051616 4.502504 6.496421 3.189113 0.000000 4.675170 2.224251 0.993757 10.464136 10.678341 6.637995 5.776537 6.752958 4.411599 4.670550 7.080974 6.143599 3.847323 3.250798 8.468929 6.733658 2.446221 1.960096 9.401724 8.124357 9.204237 6.501237 7.677533 6.448617 5.852535 7.688240 5.959411 3.612026 9.097852 6.183849 8.510348 5.602892 3.203721 0.000000 7.000177 9.606126 10.757621 1.027334 1.809853 6.930793 7.142257 6.080810 7.439403 6.531254 4.717205 5.039837 7.288607 8.810978 3.629304 4.428046 8.683698 9.368107 2.188971 3.186095 1.894403 7.953764 6.717745 6.402523 8.100850 6.134644 6.763917 9.577423 4.131348 5.290779 3.515584 6.067185 9.212674 11.082736 0.000000 C16H14O5 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 0 272.16819999999984 AuxInfo=1/0/N:6,8,7,16,20,15,14,11,9,12,21,19,18,10,17,13,4,5,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:35OOOOO1CCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s9;s8;s10s11;s1s10;s9;s11;s12;s2s13;s3s14s17;s5s15;s16;s4s19s20;s6;s6;s7;s7;s8;s8;s14;s15;s16;s20;s1;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6323490 0.1845032 0.1539593 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= 11935 NPrTT= 61908 LenC2= 10522 LenP2D= 34456. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 1.78D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 230 230 230 230 230 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -992.636073347891 -992.733909513134 -0.097836165243 -992.753157016707 -0.019247503572 -989.941097978843 2.812059037863 -992.775127310482 -2.834029331639 -992.952267576548 -0.177140266067 -992.968939704658 -0.016672128110 -992.973643207024 -0.004703502366 -992.974532724034 -0.000889517010 -992.974574133329 -0.000041409294 -992.974577148060 -0.000003014731 -992.974783563316 -0.000206415256 -992.974781606456 0.000001956860 -992.974784199796 -0.000002593340 -992.974784313976 -0.000000114180 -992.974784461644 -0.000000147668 -992.974784467240 -0.000000005597 -992.974784467953 -0.000000000713 -992.974784468122 -0.000000000169 -992.974784468133 -0.000000000012 -992.974784468103 0.000000000030 -992.974784468 21 9.883078632125e+02 -5.579852033113e+03 1.968233763094e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=411477101. IVT= 191800 IEndB= 191800 NGot= 939524096 MDV= 534872836 LenX= 534872836 LenY= 534815751 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= 28441 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= 939523504 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=411295726. 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= 28441 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= 1.22D-14 1.00D-09 XBig12= 1.51D+03 1.91D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.22D-14 1.00D-09 XBig12= 5.90D+02 6.17D+00. 105 vectors produced by pass 2 Test12= 1.22D-14 1.00D-09 XBig12= 1.79D+00 1.03D-01. 105 vectors produced by pass 3 Test12= 1.22D-14 1.00D-09 XBig12= 2.70D-03 4.10D-03. 87 vectors produced by pass 4 Test12= 1.22D-14 1.00D-09 XBig12= 4.52D-07 5.14D-05. 13 vectors produced by pass 5 Test12= 1.22D-14 1.00D-09 XBig12= 4.68D-11 8.24D-07. 3 vectors produced by pass 6 Test12= 1.22D-14 1.00D-09 XBig12= 9.50D-15 9.41D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 523 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 217.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 343.828 8.249 195.107 -3.153 5.576 112.655 802.532 21.934 421.528 -14.766 25.534 209.664 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3361.400S 2018-04-20T23:09:57.000+02:00 -18.81618 -18.80895 -18.80795 -18.79802 -18.75474 -9.99823 -9.99268 -9.98469 -9.97779 -9.97487 -9.95540 -9.95209 -9.94654 -9.93974 -9.93222 -9.92967 -9.92763 -9.91545 -9.91339 -9.91008 -9.90981 -1.00513 -1.00245 -0.98452 -0.96727 -0.93239 -0.81252 -0.78243 -0.75305 -0.72424 -0.72111 -0.68675 -0.67794 -0.63960 -0.61659 -0.60429 -0.58867 -0.56743 -0.53813 -0.53062 -0.51953 -0.50558 -0.49453 -0.47354 -0.46982 -0.45563 -0.43389 -0.41600 -0.41104 -0.41027 -0.39832 -0.39562 -0.39383 -0.38674 -0.37046 -0.36594 -0.35557 -0.34887 -0.34357 -0.34146 -0.32958 -0.32642 -0.32502 -0.31952 -0.31685 -0.31405 -0.31085 -0.30579 -0.29698 -0.27165 -0.25493 -0.22692 -0.22014 -0.20158 -0.19115 -0.11431 -0.10295 -0.03511 -0.03413 0.00085 0.03450 0.04433 0.05798 0.06361 0.07795 0.08361 0.08772 0.09481 0.09954 0.10240 0.10582 0.10977 0.12184 0.13748 0.14184 0.14495 0.15835 0.15918 0.16360 0.16880 0.17858 0.18182 0.18718 0.19397 0.20048 0.20094 0.22109 0.22572 0.23267 0.24335 0.24756 0.25443 0.26219 0.26611 0.27083 0.27633 0.28096 0.28835 0.30007 0.31212 0.32020 0.32447 0.33231 0.33512 0.33950 0.34933 0.35374 0.35993 0.37045 0.37392 0.37726 0.38185 0.38742 0.39296 0.39663 0.40881 0.41704 0.42925 0.42975 0.43460 0.44216 0.45027 0.45489 0.45651 0.46911 0.47649 0.48735 0.49716 0.50272 0.51352 0.52264 0.52837 0.53368 0.55853 0.56383 0.57097 0.57671 0.60039 0.61345 0.61623 0.61830 0.63606 0.64817 0.65791 0.66625 0.68842 0.71138 0.72491 0.73826 0.74446 0.76011 0.77510 0.79189 0.79965 0.81725 0.82423 0.83435 0.86183 0.86725 0.87526 0.89173 0.91163 0.92362 0.93807 0.94819 0.96632 0.97281 0.98263 0.99027 1.00922 1.01618 1.04134 1.05160 1.05903 1.06669 1.08279 1.09212 1.10789 1.11561 1.12189 1.13384 1.13725 1.18664 1.19238 1.20247 1.23040 1.23984 1.31829 1.34624 1.36288 1.41862 1.49232 1.67061 1.69441 1.73705 1.74757 1.76572 22.24012 22.41331 22.51571 22.53461 22.56582 22.57467 22.59789 22.60665 22.64065 22.66654 22.67428 22.67826 22.71352 22.73087 22.73592 22.79987 41.49433 41.50967 41.51096 41.52688 41.55712 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 O O O O 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 -0.462116 -0.471873 -0.430017 -0.392016 -0.335069 -0.389443 -0.649638 -0.651689 0.495369 0.097949 0.440302 0.257312 0.030411 -0.647229 -0.528363 -0.386806 -0.066289 0.194754 0.087581 -0.341786 0.156329 0.226354 0.223757 0.233250 0.235240 0.232962 0.247082 0.266114 0.243874 0.279585 0.246673 0.391343 0.399360 0.386648 0.380084 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 O O O O O C C C C C C C C C C C C C C C C -0.070773 -0.072513 -0.043369 -0.011932 -0.335069 0.060668 -0.181148 -0.171644 0.495369 0.097949 0.440302 0.257312 0.030411 -0.381115 -0.284489 -0.107221 -0.066289 0.194754 0.087581 -0.095113 0.156329 0.00000 7.93630525e-01 -1.50490178e-01 2.03997746e-01 3.43828293e+02 8.24898248e+00 1.95107301e+02 -3.15293247e+00 5.57595830e+00 1.12655025e+02 -6.7962 -0.0008 -0.0007 -0.0002 5.0751 13.7604 40.3288 63.7896 67.7865 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 40.3202 63.7868 67.7390 105.1054 160.7326 161.7078 164.1556 192.8589 220.9846 246.4451 260.7171 282.0614 299.7577 319.9401 329.1212 345.7263 354.3356 364.6026 391.2893 403.3674 417.2060 422.3435 439.6245 468.9660 486.7791 488.9973 506.0102 557.3006 570.0612 583.8768 618.5989 635.3680 644.3931 669.8577 718.6438 720.1827 729.8961 757.1919 767.8777 793.6846 827.9112 844.0183 861.9008 869.6784 880.1103 917.4612 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