Gaussian 09 GINC-KIMIK2123 CBGUSER 000059401 EM64L-G09RevD.01 27-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 214.15859999999992 0 1 AuxInfo=1/0/N:12,8,5,17,15,16,13,14,6,7,10,11,9,2,4,3,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,12.3,13.3,15.2/rA:36ONNN2CCCCC3CC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2s5;s2;s5;s1s4s7;s1s3;s3;s8;s11;s11;s13;s14;s15s16;s5;s5;s6;s6;s7;s7;s8;s8;s2;s10;s10;s12;s12;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32535.inp" -scrdir="/scratch/" chk=000059401.chk nprocshared=8 mem=31GB #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 000059401 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 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 2 3 3 3 4 5 5 5 5 6 6 7 7 7 8 8 8 10 10 11 11 12 12 12 13 13 14 14 15 15 16 16 17 9 10 6 7 26 4 10 11 9 6 8 18 19 20 21 9 22 23 12 24 25 27 28 13 14 29 30 31 15 32 16 33 17 34 17 35 36 1.3574 1.4237 1.4582 1.4561 1.0201 1.3537 1.4451 1.368 1.2939 1.5277 1.5292 1.0975 1.0974 1.0969 1.0968 1.4878 1.0955 1.0955 1.5204 1.0962 1.0962 1.0947 1.095 1.4165 1.4165 1.0944 1.0947 1.0946 1.395 1.0872 1.3949 1.0882 1.3948 1.0861 1.3949 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 9 6 6 7 4 4 10 3 6 6 6 8 8 18 2 2 2 5 5 20 2 2 2 9 9 22 5 5 5 12 12 24 1 1 4 1 1 1 3 3 27 3 3 13 8 8 8 29 29 30 11 11 15 11 11 16 13 13 17 14 14 17 15 15 16 1 2 2 2 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 10 7 26 26 10 11 11 9 8 18 19 18 19 19 5 20 21 20 21 21 9 22 23 22 23 23 12 24 25 24 25 25 4 7 7 3 27 28 27 28 28 13 14 14 29 30 31 30 31 31 15 32 32 16 33 33 17 34 34 17 35 35 16 36 36 102.4941 110.8877 109.2551 109.761 110.1964 122.0207 125.0534 104.0577 111.1848 109.8526 109.7637 109.4155 109.4483 107.0845 110.3233 110.1986 109.8915 109.4804 109.0452 107.8547 107.0287 111.8868 111.3805 109.3124 108.4771 108.6766 111.5054 109.8685 109.8679 109.059 109.2028 107.2349 118.4641 115.4437 126.0921 104.7876 109.532 107.166 111.9079 113.0654 110.0995 121.4732 121.4996 117.0272 110.2556 111.0064 110.9908 108.0707 108.0901 108.3214 121.494 121.1112 117.3924 121.4868 120.4561 118.0559 119.9886 120.0403 119.971 119.9985 120.0255 119.9759 120.0048 120.0005 119.9947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 9 9 9 7 7 7 26 26 26 6 6 6 26 26 26 10 11 4 4 4 11 11 11 4 4 10 10 3 3 8 8 8 18 18 18 19 19 19 6 6 6 18 18 18 19 19 19 2 2 22 22 23 23 5 5 5 24 24 24 25 25 25 3 3 14 14 3 3 13 13 11 11 32 32 11 11 33 33 13 13 34 34 14 14 35 35 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 9 9 10 10 10 6 6 6 6 6 6 7 7 7 7 7 7 4 4 10 10 10 10 10 10 11 11 11 11 9 9 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 4 7 3 27 28 5 20 21 5 20 21 9 22 23 9 22 23 9 9 1 27 28 1 27 28 13 14 13 14 1 7 2 20 21 2 20 21 2 20 21 12 24 25 12 24 25 12 24 25 1 4 1 4 1 4 29 30 31 29 30 31 29 30 31 15 32 15 32 16 33 16 33 17 34 17 34 17 35 17 35 16 36 16 36 15 36 15 36 0.0211 179.9136 0.0102 -120.1956 120.3839 -178.5975 60.3925 -58.3282 60.2962 -60.7138 -179.4345 179.6569 -60.6213 61.2413 -59.5357 60.1862 -177.9512 0.047 -162.0966 -0.0362 118.5749 -116.4073 161.4469 -79.942 45.0758 159.43 -20.63 0.0117 179.9516 -0.0438 -179.9236 179.1309 -59.4316 58.3542 57.8676 179.3051 -62.9091 -59.6244 61.8131 179.5989 178.5568 57.5207 -60.2262 -59.9244 179.0395 61.2926 57.1276 -63.9085 178.3446 90.4849 -89.632 -30.8771 149.006 -149.2274 30.6556 179.9338 -60.3383 60.1918 -58.5591 61.1688 -178.3012 58.3303 178.0582 -61.4117 179.9582 0.5324 0.0157 -179.4101 -179.947 -0.3521 -0.0045 179.5904 -0.0126 -179.8704 179.4338 -0.424 -0.0098 179.8996 -179.6142 0.2953 -0.0023 -179.9329 179.8556 -0.075 0.0133 179.9439 -179.8962 0.0344 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 200 216 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 36 36 36 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= 9870 NPrTT= 49869 LenC2= 8232 LenP2D= 26225. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 7.81D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 200 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00114 0.00242 0.00374 0.00400 0.00492 0.00551 0.00930 0.01145 0.01541 0.01788 0.01936 0.01997 0.02013 0.02064 0.02108 0.02156 0.02157 0.02159 0.02167 0.02519 0.02777 0.03535 0.03585 0.04404 0.04850 0.04884 0.05354 0.05554 0.05577 0.05621 0.06683 0.06745 0.07591 0.08386 0.08397 0.09191 0.09897 0.10913 0.11521 0.11697 0.12241 0.12254 0.12754 0.13408 0.15875 0.15996 0.16000 0.16003 0.16006 0.16024 0.16030 0.16071 0.21075 0.21895 0.21906 0.22023 0.22047 0.22219 0.23079 0.23432 0.23669 0.24943 0.25780 0.26316 0.29567 0.29754 0.30573 0.31510 0.33822 0.33967 0.33975 0.34065 0.34076 0.34106 0.34113 0.34162 0.34259 0.34270 0.34285 0.34308 0.34403 0.34779 0.35047 0.35204 0.35268 0.35309 0.35360 0.37331 0.37789 0.39342 0.40548 0.41288 0.41432 0.44289 0.44419 0.45755 0.46529 0.46990 0.47640 0.51732 0.53913 0.65785 RFO step: Lambda=-4.75617570D-08. 1 2 3 0.00157234 0.00000217 0.00000000 0.00000248 0.00000224 0.00000224 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 A62 A63 A64 A65 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 2.70732 2.80112 2.79513 2.79706 1.94609 2.67798 2.80128 2.64256 2.47551 2.91089 2.92084 2.09215 2.09978 2.11923 2.09544 2.82150 2.11860 2.08711 2.91749 2.09615 2.09594 2.09426 2.09709 2.69262 2.69151 2.08894 2.09085 2.09037 2.66679 2.07142 2.65973 2.06513 2.67040 2.07130 2.67805 2.07147 2.06894 1.84626 1.98684 1.95410 1.93821 1.94388 2.13860 2.19988 1.85204 1.96991 1.89643 1.90847 1.92137 1.90421 1.86022 1.93603 1.96563 1.88509 1.90667 1.90856 1.85959 1.93797 1.96859 1.91014 1.89669 1.87723 1.86983 1.96682 1.90968 1.90565 1.91143 1.91102 1.85593 2.00190 2.03461 2.24656 1.77894 1.90536 1.90604 1.96859 1.96931 1.92859 2.08978 2.10560 2.08781 1.94518 1.93743 1.93671 1.88140 1.88208 1.87832 2.09100 2.10642 2.08577 2.08738 2.07709 2.11872 2.10889 2.07930 2.09500 2.11417 2.07740 2.09161 2.07713 2.10260 2.10346 0.02897 -3.12754 -0.04852 -2.13438 2.03847 3.13740 0.99422 -1.05444 0.92109 -1.22208 3.01244 -3.11951 -0.98576 1.09392 -0.89496 1.23879 -2.96472 -0.04084 -3.14125 0.05586 2.09653 -1.98593 -3.12867 -1.08800 1.11272 3.11726 -0.02639 0.02309 -3.12056 0.00664 -3.11785 3.14140 -0.96487 1.06413 1.00514 -3.10113 -1.07213 -1.01882 1.15809 -3.09610 3.14140 1.01045 -1.01421 -1.01956 3.13267 1.10802 1.01604 -1.11492 -3.13957 1.00035 -2.15861 -1.17463 1.94959 3.08985 -0.06911 3.13362 -1.05212 1.03579 -1.01960 1.07785 -3.11742 1.00908 3.10652 -1.08875 3.13753 -0.00546 -0.00203 3.13817 -3.13816 0.00503 0.00138 -3.13862 0.00114 3.14158 -3.13907 0.00137 0.00017 -3.14094 3.14013 -0.00098 0.00040 3.14070 -3.14003 0.00027 -0.00106 -3.14137 3.14005 -0.00026 0.00008 -0.00005 0.00002 0.00000 0.00000 -0.00001 0.00009 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00002 -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 0.00003 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -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 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00024 -0.00017 0.00008 0.00018 0.00002 -0.00019 0.00026 0.00004 0.00001 0.00002 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00006 -0.00007 -0.00001 0.00001 0.00000 0.00002 0.00008 -0.00005 0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00003 0.00002 0.00000 0.00000 0.00002 0.00000 0.00002 -0.00001 0.00005 -0.00005 -0.00007 0.00007 -0.00001 0.00015 -0.00009 0.00012 0.00002 -0.00002 -0.00002 -0.00001 0.00001 0.00001 -0.00003 0.00008 -0.00008 0.00003 -0.00005 0.00004 0.00008 0.00009 -0.00029 -0.00001 0.00006 0.00006 -0.00001 -0.00001 -0.00002 0.00006 -0.00001 -0.00002 -0.00011 -0.00011 0.00022 0.00001 0.00024 -0.00003 -0.00023 0.00001 0.00002 -0.00003 -0.00002 0.00005 0.00001 -0.00001 -0.00004 0.00001 0.00003 -0.00001 -0.00004 0.00002 0.00002 -0.00005 -0.00001 0.00005 0.00002 -0.00003 0.00000 0.00004 -0.00006 0.00002 -0.00002 -0.00001 0.00003 -0.00071 -0.00043 0.00110 0.00126 0.00111 -0.00060 -0.00068 -0.00073 -0.00060 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0.00002 0.00003 -0.00005 -0.00003 0.00007 0.00002 -0.00002 0.00000 0.00002 -0.00003 0.00001 0.00000 -0.00001 0.00001 -0.00091 -0.00069 0.00128 0.00151 0.00123 -0.00055 -0.00053 -0.00061 -0.00052 -0.00051 -0.00058 -0.00216 -0.00201 -0.00214 -0.00221 -0.00206 -0.00219 0.00085 -0.00227 -0.00134 -0.00115 -0.00131 0.00192 0.00212 0.00196 0.00040 0.00042 -0.00320 -0.00318 0.00006 -0.00020 0.00002 0.00003 0.00007 0.00003 0.00004 0.00007 0.00006 0.00007 0.00011 0.00042 0.00038 0.00042 0.00039 0.00034 0.00038 0.00038 0.00034 0.00038 0.00071 0.00097 0.00051 0.00076 0.00044 0.00069 0.00001 0.00004 -0.00001 0.00003 0.00006 0.00002 0.00001 0.00004 0.00000 -0.00004 -0.00017 -0.00007 -0.00019 -0.00002 0.00010 0.00001 0.00012 0.00007 0.00002 0.00019 0.00014 0.00005 -0.00002 -0.00006 -0.00014 -0.00001 0.00001 0.00004 0.00006 -0.00005 -0.00008 0.00002 0.00000 2.70760 2.80088 2.79523 2.79711 1.94611 2.67781 2.80162 2.64259 2.47550 2.91089 2.92084 2.09215 2.09980 2.11921 2.09546 2.82144 2.11856 2.08711 2.91749 2.09615 2.09596 2.09433 2.09701 2.69263 2.69151 2.08893 2.09087 2.09037 2.66681 2.07139 2.65974 2.06513 2.67040 2.07131 2.67806 2.07149 2.06893 1.84638 1.98676 1.95410 1.93825 1.94389 2.13876 2.19983 1.85215 1.96991 1.89640 1.90849 1.92137 1.90423 1.86020 1.93597 1.96567 1.88509 1.90667 1.90855 1.85963 1.93810 1.96870 1.90981 1.89667 1.87732 1.86985 1.96682 1.90968 1.90566 1.91146 1.91102 1.85589 2.00178 2.03456 2.24674 1.77891 1.90565 1.90604 1.96829 1.96928 1.92867 2.08975 2.10556 2.08788 1.94520 1.93743 1.93666 1.88141 1.88211 1.87831 2.09094 2.10644 2.08580 2.08733 2.07707 2.11879 2.10891 2.07928 2.09500 2.11419 2.07737 2.09162 2.07713 2.10259 2.10347 0.02806 -3.12823 -0.04724 -2.13288 2.03970 3.13685 0.99369 -1.05505 0.92057 -1.22259 3.01186 -3.12167 -0.98777 1.09177 -0.89717 1.23673 -2.96691 -0.03999 3.13966 0.05452 2.09538 -1.98724 -3.12675 -1.08588 1.11468 3.11766 -0.02597 0.01989 -3.12374 0.00670 -3.11805 3.14142 -0.96484 1.06419 1.00517 -3.10109 -1.07206 -1.01877 1.15816 -3.09599 -3.14136 1.01082 -1.01379 -1.01917 3.13302 1.10840 1.01641 -1.11458 -3.13920 1.00106 -2.15764 -1.17413 1.95035 3.09029 -0.06842 3.13363 -1.05209 1.03579 -1.01957 1.07790 -3.11741 1.00909 3.10656 -1.08875 3.13748 -0.00563 -0.00210 3.13798 -3.13818 0.00512 0.00138 -3.13850 0.00122 -3.14158 -3.13888 0.00151 0.00023 -3.14096 3.14007 -0.00112 0.00038 3.14071 -3.14000 0.00034 -0.00111 -3.14144 3.14007 -0.00026 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000085 0.000011 0.004764 0.001573 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.959878e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 2 2 3 3 3 4 5 5 5 5 6 6 7 7 7 8 8 8 10 10 11 11 12 12 12 13 13 14 14 15 15 16 16 17 9 10 6 7 26 4 10 11 9 6 8 18 19 20 21 9 22 23 12 24 25 27 28 13 14 29 30 31 15 32 16 33 17 34 17 35 36 1.4327 1.4823 1.4791 1.4801 1.0298 1.4171 1.4824 1.3984 1.31 1.5404 1.5456 1.1071 1.1112 1.1214 1.1089 1.4931 1.1211 1.1045 1.5439 1.1092 1.1091 1.1082 1.1097 1.4249 1.4243 1.1054 1.1064 1.1062 1.4112 1.0961 1.4075 1.0928 1.4131 1.0961 1.4172 1.0962 1.0948 -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 = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 9 6 6 7 4 4 10 3 6 6 6 8 8 18 2 2 2 5 5 20 2 2 2 9 9 22 5 5 5 12 12 24 1 1 4 1 1 1 3 3 27 3 3 13 8 8 8 29 29 30 11 11 15 11 11 16 13 13 17 14 14 17 15 15 16 1 2 2 2 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 10 7 26 26 10 11 11 9 8 18 19 18 19 19 5 20 21 20 21 21 9 22 23 22 23 23 12 24 25 24 25 25 4 7 7 3 27 28 27 28 28 13 14 14 29 30 31 30 31 31 15 32 32 16 33 33 17 34 34 17 35 35 16 36 36 105.7831 113.8378 111.9617 111.0515 111.3764 122.5325 126.044 106.1139 112.8673 108.6576 109.3475 110.0861 109.1033 106.5826 110.9262 112.6221 108.0075 109.2443 109.3527 106.5469 111.0378 112.7921 109.4428 108.6723 107.5571 107.1332 112.6907 109.4164 109.186 109.5167 109.4935 106.3369 114.7002 116.5748 128.7183 101.9258 109.1692 109.2083 112.7917 112.8332 110.5 119.7355 120.6418 119.6227 111.4509 111.0066 110.9653 107.7965 107.8355 107.6201 119.8052 120.689 119.5057 119.5978 119.0087 121.3934 120.8305 119.135 120.0344 121.1329 119.0264 119.8406 119.0108 120.47 120.5191 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 9 9 9 7 7 7 26 26 26 6 6 6 26 26 26 10 11 4 4 4 11 11 11 4 4 10 10 3 3 8 8 8 18 18 18 19 19 19 6 6 6 18 18 18 19 19 19 2 2 22 22 23 23 5 5 5 24 24 24 25 25 25 3 3 14 14 3 3 13 13 11 11 32 32 11 11 33 33 13 13 34 34 14 14 35 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 9 9 10 10 10 6 6 6 6 6 6 7 7 7 7 7 7 4 4 10 10 10 10 10 10 11 11 11 11 9 9 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 4 7 3 27 28 5 20 21 5 20 21 9 22 23 9 22 23 9 9 1 27 28 1 27 28 13 14 13 14 1 7 2 20 21 2 20 21 2 20 21 12 24 25 12 24 25 12 24 25 1 4 1 4 1 4 29 30 31 29 30 31 29 30 31 15 32 15 32 16 33 16 33 17 34 17 34 17 35 17 35 16 36 16 36 15 36 15 1.66 -179.1947 -2.7801 -122.2912 116.7956 179.7595 56.9648 -60.4151 52.7745 -70.0201 172.5999 -178.7348 -56.4798 62.6767 -51.2777 70.9773 -169.8661 -2.3399 180.0195 3.2006 120.1223 -113.7857 -179.2596 -62.3379 63.7541 178.6057 -1.5122 1.3232 -178.7947 0.3806 -178.6396 179.9889 -55.2831 60.97 57.5904 -177.6816 -61.4285 -58.3743 66.3537 -177.3932 -180.0108 57.8944 -58.1097 -58.4162 179.489 63.4849 58.2145 -63.8803 -179.8844 57.3159 -123.6793 -67.3015 111.7033 177.0355 -3.9598 179.543 -60.2821 59.3466 -58.4188 61.7561 -178.6152 57.8158 177.9907 -62.3806 179.767 -0.3131 -0.1163 179.8037 -179.8033 0.288 0.0789 -179.8299 0.0656 -180.0005 -179.8553 0.0786 0.0099 -179.9627 179.9164 -0.0562 0.0227 179.9489 -179.9107 0.0155 -0.0609 -179.987 179.9115 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 214.15859999999992 AuxInfo=1/0/N:12,8,5,17,15,16,13,14,6,7,10,11,9,2,4,3,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,12.3,13.3,15.2/rA:36ONNN2CCCCC3CC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2s5;s2;s5;s1s4s7;s1s3;s3;s8;s11;s11;s13;s14;s15s16;s5;s5;s6;s6;s7;s7;s8;s8;s2;s10;s10;s12;s12;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.115538 0.000000 2.272793 4.204407 0.000000 2.278338 3.189959 1.353694 0.000000 5.443530 2.450998 6.544136 5.525195 0.000000 4.403933 1.458165 5.613014 4.510472 1.527671 0.000000 2.406501 1.456111 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13233 0.85929 0.95516 0.87445 1.05237 1.21513 1.19032 0.22528 0.37394 0.33531 1.15939 0.83087 0.84293 0.76204 0.95770 1.15871 0.93286 0.14903 0.36451 0.08675 1.15901 0.83106 0.82300 0.67828 0.99745 1.05761 1.08231 0.12811 0.22059 0.23870 1.15988 0.83007 0.90378 0.78880 0.84931 1.04487 1.00290 -0.05190 0.23905 0.23510 1.17426 0.81419 0.72692 0.59981 0.87653 0.90509 0.89443 0.08313 0.15571 0.13920 1.17429 0.81422 0.73383 0.60726 0.80617 0.92336 0.92501 0.03597 0.16947 0.19093 1.17421 0.81418 0.73336 0.64264 0.85375 0.91293 0.92369 0.08007 0.16298 0.16731 1.17425 0.81429 0.72598 0.58626 0.86980 0.90429 0.90230 0.08299 0.14008 0.15377 1.17432 0.81386 0.78906 0.26975 0.95224 0.81302 0.80457 -0.04274 0.13622 0.14796 1.17430 0.81409 0.75931 0.59608 0.74815 0.91701 0.95490 0.07563 0.14433 0.13808 1.17430 0.81414 0.76738 0.25662 0.84604 0.85468 0.91141 -0.00062 0.02121 -0.07222 1.17422 0.81434 0.72679 0.66986 0.91377 0.90402 0.90549 0.20586 0.18906 0.19239 1.17429 0.81414 0.74622 0.51549 0.89012 0.89004 0.87091 0.12133 0.20139 0.16827 1.17431 0.81413 0.74916 0.52469 0.90120 0.85767 0.88315 0.14994 0.13709 0.19891 1.17438 0.81411 0.75562 0.51102 0.88231 0.85593 0.88475 0.11949 0.08054 0.15263 1.17439 0.81412 0.75659 0.50820 0.87557 0.86472 0.88124 0.03443 0.17631 0.12160 1.17435 0.81418 0.75228 0.50889 0.89513 0.86709 0.87387 0.16811 0.15075 0.05674 0.51535 0.26423 0.51867 0.30101 0.52290 0.29455 0.52046 0.26732 0.51808 0.27440 0.51425 0.24371 0.51941 0.28588 0.51905 0.28104 0.51238 0.24090 0.52077 0.23602 0.52087 0.24972 0.51613 0.26603 0.51555 0.27418 0.51532 0.27024 0.52208 0.25476 0.51551 0.21877 0.52076 0.25239 0.52040 0.25015 0.52082 0.25005 1.4634 2.0460 1.0749 2.7355 -95.2646 -100.7461 -98.7763 1.4572 -4.9715 3.5102 2.9978 -2.4838 -0.5140 1.4572 -4.9715 3.5102 -42.5890 8.4589 -4.1216 -36.1392 -4.1475 13.2485 -23.1981 4.9257 -10.7092 -11.8200 -9011.8392 -1085.6235 -462.9530 220.6895 -161.7277 57.7746 13.8391 -24.5642 17.0489 -1652.7628 -1561.5777 -256.7825 60.3786 7.0417 25.3384 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 214.15859999999992 AuxInfo=1/0/N:12,8,5,17,15,16,13,14,6,7,10,11,9,2,4,3,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,12.3,13.3,15.2/rA:36ONNN2CCCCC3CC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2s5;s2;s5;s1s4s7;s1s3;s3;s8;s11;s11;s13;s14;s15s16;s5;s5;s6;s6;s7;s7;s8;s8;s2;s10;s10;s12;s12;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.956776 0.000000 2.302766 4.492326 0.000000 2.310203 3.550552 1.417125 0.000000 5.234829 2.487587 6.912271 5.997082 0.000000 4.340432 1.479119 5.907483 4.850556 1.540378 0.000000 2.489104 1.480143 3.651936 2.528267 3.834392 2.479561 0.000000 6.673249 3.872630 8.356294 7.354166 1.545643 2.571417 5.049915 0.000000 1.432653 2.450870 2.180549 1.309986 4.935576 3.791417 1.493072 6.305376 0.000000 1.482290 4.284532 1.482372 2.395215 6.568071 5.726159 3.727696 8.049957 2.324844 0.000000 3.671662 5.802846 1.398384 2.468832 8.196979 7.203081 4.935982 9.639930 3.515112 2.567556 0.000000 7.725463 5.059265 9.449601 8.550956 2.571688 3.948800 6.376845 1.543869 7.506046 9.040479 10.715278 0.000000 4.377778 6.845030 2.441784 3.759618 9.183614 8.293913 6.091576 10.673507 4.610394 2.977736 1.424874 11.663793 0.000000 4.714254 6.357225 2.452404 2.886736 8.720348 7.648593 5.387028 10.086351 4.162406 3.854140 1.424287 11.219162 2.462742 0.000000 5.777541 8.151692 3.728208 4.922123 10.484339 9.587165 7.362429 11.968014 5.907069 4.388858 2.453713 12.954080 1.411205 2.830357 0.000000 6.029333 7.745944 3.729767 4.293778 10.080514 9.035667 6.792079 11.448210 5.562950 5.014470 2.447403 12.554802 2.823782 1.407469 2.438788 0.000000 6.491830 8.559437 4.242098 5.151014 10.902289 9.930902 7.677263 12.334681 6.318268 5.246904 2.843759 13.377493 2.456105 2.460052 1.413116 1.417163 0.000000 5.386118 2.706612 6.823987 5.937155 1.107116 2.165552 4.100348 2.188626 5.025730 6.577353 8.020058 2.813569 8.999811 8.482894 10.242914 9.791837 10.613485 0.000000 5.019058 2.725212 6.921284 6.190608 1.111154 2.177504 4.115430 2.178950 5.032077 6.344839 8.244698 2.798217 9.097998 8.934703 10.441160 10.296076 10.996731 1.778355 0.000000 4.591407 2.172907 6.321820 5.289470 2.183836 1.121449 2.769475 2.781193 4.148697 6.049897 7.657863 4.226398 8.725969 8.148012 10.048110 9.550989 10.430685 3.093087 2.553349 0.000000 4.938853 2.105096 6.160891 4.943809 2.175862 1.108858 2.718862 2.822967 4.095517 6.236132 7.360302 4.253223 8.563941 7.600438 9.782369 8.954953 9.970341 2.502368 3.092748 1.787604 0.000000 2.816766 2.175636 4.183765 3.179927 4.199417 2.768682 1.121115 5.237302 2.134943 4.116570 5.474032 6.634376 6.568619 5.970266 7.853759 7.361053 8.211825 4.713411 4.389240 2.585363 3.098154 0.000000 3.395908 2.121069 3.996253 2.646775 4.168185 2.757233 1.104451 5.228411 2.108069 4.429067 5.107210 6.612377 6.400704 5.261834 7.559720 6.628292 7.671957 4.318158 4.696038 3.143786 2.529825 1.790601 0.000000 6.809504 4.168584 8.627285 7.629533 2.181582 2.801003 5.183052 1.109232 6.503921 8.251669 9.957532 2.181322 10.981882 10.447878 12.310085 11.836465 12.713873 3.101002 2.533603 2.546155 3.160421 5.129634 5.434258 0.000000 7.094738 4.165607 8.561806 7.438232 2.178516 2.799032 5.182744 1.109123 6.510893 8.442678 9.785242 2.180940 10.913081 10.077898 12.155208 11.414411 12.397379 2.540015 3.093468 3.093363 2.595058 5.420858 5.124019 1.775575 0.000000 2.583852 1.029828 4.486834 3.833089 2.673788 2.094679 2.084812 4.133780 2.623604 3.944539 5.842672 5.141945 6.713634 6.604955 8.073621 7.979700 8.643986 2.951672 2.472150 2.564769 2.982108 2.561791 2.982820 4.364236 4.660025 0.000000 2.122303 5.074190 2.167579 3.167773 7.335752 6.449425 4.409250 8.775171 3.088268 1.108232 2.954178 9.787782 3.035752 4.287216 4.385243 5.316173 5.373149 7.457562 7.034885 6.615054 7.010913 4.551187 5.155014 8.865074 9.215012 4.666297 0.000000 2.123929 4.608608 2.169249 3.127114 6.681537 6.068056 4.369979 8.209684 3.050565 1.109732 2.964189 9.043547 3.071626 4.282917 4.418174 5.319311 5.391653 6.563987 6.374304 6.510997 6.631792 4.895872 5.084303 8.507739 8.660668 4.146307 1.822384 0.000000 8.720013 6.000628 10.445285 9.491683 3.535538 4.768086 7.241179 2.203115 8.450192 10.065954 11.714820 1.105418 12.698207 12.173654 13.987343 13.513301 14.377699 3.828120 3.815930 4.907169 4.946975 7.419624 7.406402 2.530079 2.525863 6.139993 10.792566 10.109802 0.000000 7.625424 5.222447 9.500945 8.730736 2.841671 4.274471 6.589543 2.198275 7.612827 8.925046 10.796703 1.106433 11.642253 11.430092 12.964867 12.772187 13.499442 3.179662 2.614337 4.459796 4.818781 6.793053 6.994426 2.545376 3.107658 5.084704 9.608892 8.865350 1.787113 0.000000 7.875397 5.213839 9.433788 8.556484 2.833600 4.268903 6.583964 2.197557 7.612301 9.095149 10.629554 1.106175 11.568947 11.083931 12.808960 12.372643 13.192375 2.623992 3.156094 4.792458 4.463263 7.012471 6.750219 3.107489 2.548301 5.335146 9.926981 9.004510 1.787349 1.785716 0.000000 4.112066 6.799897 2.691663 4.107294 9.064865 8.266148 6.170827 10.576199 4.682471 2.630763 2.196838 11.500531 1.096147 3.461622 2.171809 3.919856 3.443085 8.929810 8.847846 8.650887 8.672963 6.584332 6.655811 10.845934 10.924500 6.506009 2.487391 2.543666 12.553001 11.376281 11.443319 0.000000 4.695274 5.870524 2.678412 2.529482 8.185682 7.048257 4.840763 9.472431 3.834219 4.160613 2.175424 10.660928 3.447180 1.092821 3.923082 2.185788 3.456289 7.955603 8.519086 7.556623 6.872123 5.451121 4.524983 9.838416 9.368678 6.275380 4.712371 4.694340 11.568875 10.960992 10.532501 4.359057 0.000000 6.475571 8.986241 4.606485 5.886228 11.279755 10.443290 8.258013 12.786123 6.778110 5.021467 3.442622 13.719083 2.167737 3.926423 1.096085 3.435951 2.179176 11.039923 11.158086 10.888348 10.705293 8.717532 8.532707 13.119609 13.031745 8.817126 4.878982 4.921115 14.770793 13.665267 13.572071 2.484722 5.019113 0.000000 6.876042 8.326300 4.611778 4.936090 10.607757 9.531138 7.339596 11.912122 6.241596 5.977786 3.436709 13.045131 3.919948 2.163279 3.434090 1.096175 2.180807 10.288848 10.919401 10.063887 9.330400 7.918496 7.022568 12.322910 11.781963 8.667485 6.319182 6.315707 13.966640 13.342282 12.834679 5.016029 2.508743 4.345549 0.000000 7.582442 9.633929 5.336930 6.221646 11.960623 10.996369 8.749733 13.388176 7.405517 6.317257 3.938591 14.420570 3.448214 3.450807 2.182800 2.186974 1.094833 11.642758 12.067442 11.507101 11.005518 9.282576 8.705101 13.784160 13.427579 9.728952 6.398891 6.418534 15.419718 14.554111 14.207177 4.345286 4.361960 2.516911 2.518605 0.000000 1.6588531 0.1259525 0.1226336 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= 193 193 193 193 193 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 9870 NPrTT= 49869 LenC2= 7980 LenP2D= 25430. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 8.61D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 192 192 192 192 192 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -744.834788348251 -744.916297945366 -0.081509597115 -745.154669406177 -0.238371460812 -745.165166896903 -0.010497490726 -745.180721611916 -0.015554715013 -745.182110164451 -0.001388552535 -745.182388048220 -0.000277883769 -745.182412643763 -0.000024595543 -745.182613120845 -0.000200477082 -745.182613454704 -0.000000333859 -745.182613628625 -0.000000173921 -745.182613766901 -0.000000138276 -745.182613798619 -0.000000031718 -745.182613800719 -0.000000002100 -745.182613800937 -0.000000000218 -745.182613800967 -0.000000000030 -745.182613800962 0.000000000005 -745.182613801 17 7.429012509994e+02 -4.005256027398e+03 1.381998276104e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953602. IVT= 151326 IEndB= 151326 NGot= 4160749568 MDV= 3924360527 LenX= 3924360527 LenY= 3924316822 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.75749280e-01 8.04939718e-01 4.22901835e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.005972384 0.021988979 0.015689455 0.004927836 -0.010444708 -0.005084020 -0.032002105 0.003005171 0.013118275 0.025268826 -0.014661150 -0.027675227 0.003484357 0.002739291 -0.007463731 0.004176951 -0.011513447 0.007475963 -0.016732888 -0.003502853 0.001647538 -0.001400027 -0.001108282 0.004100126 0.056641613 -0.012782625 -0.050519534 -0.033485719 0.018752973 0.034618113 -0.024555842 -0.015181343 0.001927502 0.005938483 -0.001911866 -0.000348314 0.004033946 0.012622544 0.006810836 0.010593992 -0.002709774 -0.012927055 -0.002310338 0.000102491 0.001208481 0.003238954 0.000597654 -0.002258642 -0.015856142 -0.010302350 0.003727458 -0.004498744 -0.004078500 -0.000639179 -0.000669709 0.001790588 0.008012353 0.010836504 0.011917288 -0.002033563 -0.001635062 -0.001226130 -0.006517498 0.002734918 0.014053240 -0.002899632 0.002968752 -0.003980203 -0.003431375 0.002923839 0.007765188 -0.001069102 -0.000222867 -0.000794801 -0.007951491 -0.003030934 -0.000414142 0.010102166 -0.005926344 0.007853745 0.000801878 -0.006546369 -0.002092279 0.010214792 0.007750591 -0.002309747 -0.000109697 0.000044249 0.001055500 0.007280374 -0.002397697 -0.006870827 0.000545262 0.002647367 0.005574096 0.003595824 0.005833072 0.002258570 -0.001066298 -0.003352313 0.001678701 0.005209904 0.000090665 -0.004069101 -0.004850906 -0.005484199 -0.003801889 0.000758962 0.056641613 0.012273798 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -745.211100236311 -745.211164028523 -0.000063792212 -745.211164303101 -0.000000274578 -745.211164303923 -0.000000000822 -745.211164457312 -0.000000153389 -745.211164464437 -0.000000007126 -745.211164464882 -0.000000000445 -745.211164464939 -0.000000000056 -745.211164464967 -0.000000000028 -745.211164465 9 7.415089721118e+02 -3.946669068138e+03 1.353650725726e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953602. IVT= 151326 IEndB= 151326 NGot= 4160749568 MDV= 3924360527 LenX= 3924360527 LenY= 3924316822 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= 21736 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.815965 -14.059630 -14.042148 -13.984488 -10.005962 -9.993072 -9.950390 -9.943944 -9.919394 -9.902592 -9.902238 -9.899781 -9.894305 -9.892726 -9.892551 -9.890583 -9.881703 -1.025645 -0.912440 -0.831924 -0.806508 -0.758224 -0.716230 -0.687811 -0.672928 -0.660530 -0.625809 -0.617131 -0.560914 -0.555305 -0.539272 -0.526115 -0.516388 -0.488871 -0.463359 -0.460879 -0.438956 -0.432148 -0.415819 -0.412754 -0.399022 -0.393240 -0.383207 -0.369576 -0.366478 -0.363227 -0.354214 -0.351396 -0.347637 -0.332104 -0.325131 -0.312226 -0.307865 -0.297703 -0.293356 -0.290981 -0.286847 -0.279467 -0.262650 -0.230529 -0.220193 -0.172797 -0.161985 -0.043417 -0.030303 -0.006458 0.020425 0.064531 0.079114 0.082837 0.087224 0.091088 0.098389 0.105047 0.111376 0.119367 0.126507 0.136717 0.139229 0.143118 0.146520 0.151061 0.156994 0.162145 0.165964 0.173310 0.176722 0.181212 0.181898 0.189976 0.193901 0.200373 0.205309 0.210782 0.222168 0.225247 0.234965 0.238553 0.248649 0.258132 0.260326 0.271781 0.275757 0.280376 0.289114 0.293580 0.296176 0.305921 0.309505 0.316222 0.322793 0.337471 0.344937 0.349399 0.351243 0.360103 0.363945 0.368567 0.375278 0.381848 0.387978 0.396122 0.400238 0.407554 0.416627 0.420236 0.426126 0.433247 0.449300 0.462387 0.478094 0.480911 0.484212 0.493046 0.498934 0.504521 0.517854 0.533048 0.565900 0.571973 0.607348 0.624365 0.632953 0.648790 0.653742 0.662667 0.681640 0.713962 0.736500 0.755974 0.779378 0.802685 0.816266 0.846305 0.858810 0.869079 0.898066 0.913843 0.929399 0.936957 0.958334 0.979562 0.986075 0.987456 0.994258 1.005420 1.025975 1.031437 1.050618 1.072286 1.080002 1.081238 1.087209 1.103949 1.111262 1.132288 1.149698 1.153033 1.177030 1.191027 1.221452 1.225114 1.281022 1.299983 1.327310 1.397267 1.429499 1.483576 1.511012 1.560859 1.698734 22.282465 22.423738 22.480881 22.515314 22.557636 22.563273 22.588535 22.623745 22.639777 22.648561 22.668467 22.686232 22.776805 31.492510 31.510068 31.524470 41.501506 29.116596 22.045092 22.046575 22.048963 15.959244 15.953910 15.956826 15.957516 15.959140 15.955523 15.955887 15.956188 15.954951 15.959108 15.956333 15.957787 15.957753 2.174992 2.386213 1.768733 1.898085 1.606071 1.386311 1.656332 1.583049 1.606344 1.627336 1.699019 1.601323 1.426708 1.644396 1.529941 1.448031 1.280746 1.147881 1.456920 1.341474 1.129237 1.261587 1.177660 1.202966 1.483242 1.303839 1.193865 1.206807 1.149642 1.332409 1.320474 2.085794 1.295487 1.327584 1.429149 1.097586 1.414995 1.536393 1.220458 1.469495 1.039764 2.050053 1.571955 1.132961 1.649413 1.704375 1.827058 1.428558 1.770472 2.035040 2.207447 1.475577 1.630967 1.076412 1.201494 1.171226 1.166153 1.742635 1.528278 1.504662 1.268361 1.151714 1.301455 1.145886 1.168654 1.306934 1.418533 1.369290 1.539350 1.711389 1.047074 1.434417 1.364816 1.571846 1.407999 1.067500 1.214031 1.258851 1.315548 1.098911 1.523951 1.629792 1.640609 1.807751 1.377955 1.289113 1.460411 1.315997 1.208178 1.680458 1.568297 1.690183 1.407636 1.744903 1.350690 1.582680 1.488780 1.900285 1.820917 1.714243 1.578177 1.924166 1.849284 1.786300 1.708187 1.815792 1.783009 1.885143 1.987298 1.834239 2.063384 2.249813 2.106846 2.238898 2.183205 2.212337 2.162764 2.025845 1.973963 2.698657 2.224441 2.121299 2.188452 2.153973 2.355484 3.235443 1.892396 2.057817 2.002557 2.096756 2.696399 2.445969 2.329124 2.494878 2.666314 2.575133 2.989741 2.677565 2.798460 3.012983 2.926686 2.867941 3.029623 2.898266 2.782512 3.030624 2.982834 2.625837 2.944687 2.828501 2.776348 2.857286 2.791728 2.580231 2.578855 2.620557 2.641946 2.693377 2.702085 2.653878 2.582299 2.689478 2.616615 2.678680 2.647474 2.770494 2.790762 2.985282 3.052465 3.740765 2.957702 4.075850 3.467173 5.312420 57.411172 57.410090 57.391422 57.414891 57.409377 57.405886 57.402828 57.390275 57.391485 57.388015 57.373282 57.396256 57.380857 80.087110 80.073069 80.051122 105.844647 7.415089721118D+02 PT2605.900S 2017-05-27T12:34:00.000+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 36 O N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.213583 -0.244788 -0.216103 -0.001861 -0.369285 -0.380504 -0.465114 -0.354013 0.141738 -0.321892 0.427067 -0.695794 -0.392194 -0.390241 -0.230778 -0.207158 -0.261370 0.220419 0.180325 0.182546 0.212217 0.207516 0.242034 0.194710 0.199909 0.246722 0.243215 0.229408 0.217844 0.210274 0.214440 0.223155 0.265720 0.226849 0.229442 0.229127 0.00000 -9.99307 -9.95039 -9.94394 -9.91939 -9.90259 -9.90224 -9.89978 -9.89430 -9.89273 -9.89255 -9.89058 -9.88170 -1.02564 -0.91244 -0.83192 -0.80651 -0.75822 -0.71623 -0.68781 -0.67293 -0.66053 -0.62581 -0.61713 -0.56091 -0.55530 -0.53927 -0.52612 -0.51639 -0.48887 -0.46336 -0.46088 -0.43896 -0.43215 -0.41582 -0.41275 -0.39902 -0.39324 -0.38321 -0.36958 -0.36648 -0.36323 -0.35421 -0.35140 -0.34764 -0.33210 -0.32513 -0.31223 -0.30786 -0.29770 -0.29336 -0.29098 -0.28685 -0.27947 -0.26265 -0.23053 -0.22019 -0.17280 -0.16198 -0.04342 -0.03030 -0.00646 0.02042 0.06453 0.07911 0.08284 0.08722 0.09109 0.09839 0.10505 0.11138 0.11937 0.12651 0.13672 0.13923 0.14312 0.14652 0.15106 0.15699 0.16215 0.16596 0.17331 0.17672 0.18121 0.18190 0.18998 0.19390 0.20037 0.20531 0.21078 0.22217 0.22525 0.23497 0.23855 0.24865 0.25813 0.26033 0.27178 0.27576 0.28038 0.28911 0.29358 0.29618 0.30592 0.30950 0.31622 0.32279 0.33747 0.34494 0.34940 0.35124 0.36010 0.36395 0.36857 0.37528 0.38185 0.38798 0.39612 0.40024 0.40755 0.41663 0.42024 0.42613 0.43325 0.44930 0.46239 0.47809 0.48091 0.48421 0.49305 0.49893 0.50452 0.51785 0.53305 0.56590 0.57197 0.60735 0.62437 0.63295 0.64879 0.65374 0.66267 0.68164 0.71396 0.73650 0.75597 0.77938 0.80269 0.81627 0.84631 0.85881 0.86908 0.89807 0.91384 0.92940 0.93696 0.95833 0.97956 0.98607 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6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13244 0.85926 0.95484 0.90572 1.05452 1.24468 1.10283 0.30188 0.43424 0.29608 1.15937 0.83099 0.83489 0.76577 0.90761 1.20333 0.92889 0.11755 0.41638 0.13185 1.15914 0.83106 0.81884 0.72335 0.95670 1.14503 0.97444 0.15654 0.33696 0.18314 1.15998 0.83002 0.90706 0.79567 0.86854 0.98428 0.99843 -0.01774 0.27284 0.23068 1.17430 0.81422 0.72536 0.61595 0.86219 0.91746 0.87643 0.06693 0.18503 0.13090 1.17435 0.81426 0.73232 0.61687 0.79847 0.92696 0.89763 0.02694 0.21477 0.14308 1.17426 0.81423 0.73135 0.65512 0.82498 0.94482 0.89254 0.05258 0.21073 0.12954 1.17430 0.81431 0.72448 0.60509 0.85434 0.91161 0.88459 0.06577 0.17100 0.13701 1.17448 0.81394 0.79200 0.29936 0.93902 0.80119 0.76675 -0.03808 0.15886 0.09546 1.17446 0.81414 0.75837 0.62084 0.70550 0.95042 0.89711 0.07168 0.16584 0.10522 1.17438 0.81415 0.76912 0.28335 0.81812 0.84341 0.91929 -0.06674 0.08709 -0.07730 1.17426 0.81437 0.72505 0.68468 0.89771 0.91087 0.89109 0.19080 0.21845 0.18208 1.17431 0.81417 0.74544 0.53224 0.90667 0.84628 0.88248 0.05492 0.25058 0.17582 1.17433 0.81415 0.74893 0.53627 0.92931 0.82117 0.88000 0.10231 0.20068 0.17822 1.17442 0.81414 0.75553 0.52549 0.91173 0.80405 0.88472 0.05870 0.16738 0.11822 1.17443 0.81414 0.75627 0.52438 0.90696 0.80716 0.88517 -0.02476 0.21480 0.13560 1.17438 0.81422 0.75120 0.52650 0.92417 0.82073 0.86912 0.14730 0.18663 0.05322 0.51167 0.27220 0.51287 0.30875 0.51239 0.31152 0.51584 0.27780 0.50660 0.29232 0.50970 0.24361 0.51393 0.29411 0.51367 0.29256 0.50235 0.23020 0.51362 0.25049 0.51324 0.25149 0.51127 0.27245 0.51081 0.28030 0.51069 0.27690 0.51774 0.25765 0.51187 0.21793 0.51649 0.26300 0.51623 0.26142 0.51599 0.25809 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.286481 -0.296616 -0.285193 -0.029758 -0.368771 -0.345647 -0.430165 -0.342496 0.197018 -0.263580 0.435118 -0.689364 -0.382911 -0.385373 -0.214385 -0.194147 -0.267473 0.216133 0.178371 0.176086 0.206354 0.201079 0.246689 0.191958 0.193768 0.267443 0.235885 0.235271 0.216281 0.208891 0.212408 0.224610 0.270207 0.220505 0.222355 0.225927 0.00000 6.10938466e-01 6.38768962e-01 3.50621624e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.5529 1.6236 0.8912 2.4169 -94.1262 -104.2675 -97.6605 0.7775 -5.7605 4.6043 4.5585 -5.5828 1.0242 0.7775 -5.7605 4.6043 -38.8122 32.9116 -7.7909 -12.3392 2.3618 1.6803 -23.2398 9.7793 -8.1468 -17.7285 -10521.7315 -511.7205 -558.3240 208.2269 -188.5253 64.3907 -61.2112 -110.5825 -39.4996 -1934.9388 -1884.0630 -170.0156 83.1933 -20.6972 34.4588 0 -745.2111645 6.105E-9 2.466E-5 3.3891647,-4.1506678,0.7615031,0.5780439,-4.2827621,3.4231535 C01 [X(C13H19N3O1)] 0.6109385 0.638769 0.3506216 @ -0.000071312 0.000007922 0.000077938 -0.000018920 -0.000003642 0.000001723 -0.000017706 -0.000043966 -0.000091133 -0.000002653 -0.000002052 0.000038016 0.000003178 -0.000000362 -0.000006602 0.000013382 -0.000001068 -0.000011253 -0.000011762 0.000011708 0.000025132 -0.000001126 0.000000269 0.000009469 0.000029711 -0.000038007 -0.000102228 0.000100720 0.000078300 0.000075769 -0.000038711 -0.000009494 0.000008105 0.000006691 -0.000003028 -0.000004393 0.000019507 0.000011476 0.000023754 0.000002576 0.000004984 -0.000027613 -0.000006095 -0.000007133 -0.000012770 0.000003812 0.000004339 0.000014300 -0.000006805 0.000000046 0.000008105 -0.000001906 0.000002219 0.000002047 -0.000001304 0.000002744 0.000003844 -0.000000258 -0.000004437 -0.000004194 -0.000000620 -0.000007791 -0.000003093 -0.000009342 0.000001875 -0.000001830 0.000018645 -0.000005823 -0.000002477 -0.000000784 -0.000000989 -0.000004715 -0.000000282 -0.000001212 -0.000005189 0.000008874 0.000003849 0.000001114 -0.000017042 -0.000000342 -0.000017846 -0.000001854 -0.000000342 -0.000007664 -0.000000631 0.000000596 0.000000780 -0.000001190 0.000002132 0.000002237 -0.000002628 0.000001420 0.000000732 0.000000343 -0.000004349 -0.000004456 0.000005316 -0.000002790 0.000010032 -0.000000730 0.000003446 0.000003671 -0.000000743 -0.000003025 -0.000001729 0.000001649 0.000002528 0.000002416 214.15859999999992 AuxInfo=1/0/N:12,8,5,17,15,16,13,14,6,7,10,11,9,2,4,3,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,12.3,13.3,15.2/rA:36ONNN2CCCCC3CC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2s5;s2;s5;s1s4s7;s1s3;s3;s8;s11;s11;s13;s14;s15s16;s5;s5;s6;s6;s7;s7;s8;s8;s2;s10;s10;s12;s12;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2123 CBGUSER 000059401 EM64L-G09RevD.01 27-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C13H19N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 214.15859999999992 0 1 AuxInfo=1/0/N:12,8,5,17,15,16,13,14,6,7,10,11,9,2,4,3,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,12.3,13.3,15.2/rA:36ONNN2CCCCC3CC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2s5;s2;s5;s1s4s7;s1s3;s3;s8;s11;s11;s13;s14;s15s16;s5;s5;s6;s6;s7;s7;s8;s8;s2;s10;s10;s12;s12;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1555.inp" -scrdir="/scratch/" chk=000059401-Freq.chk nprocshared=8 mem=31GB #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 000059401 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 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000134 0.000036 0.109580 0.028803 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.151762e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1106.2981950107 208 484 208 63 63 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 36 36 36 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 214.15859999999992 AuxInfo=1/0/N:12,8,5,17,15,16,13,14,6,7,10,11,9,2,4,3,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,12.3,13.3,15.2/rA:36ONNN2CCCCC3CC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2s5;s2;s5;s1s4s7;s1s3;s3;s8;s11;s11;s13;s14;s15s16;s5;s5;s6;s6;s7;s7;s8;s8;s2;s10;s10;s12;s12;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.956776 0.000000 2.302766 4.492327 0.000000 2.310203 3.550553 1.417126 0.000000 5.234828 2.487587 6.912271 5.997082 0.000000 4.340433 1.479119 5.907484 4.850556 1.540379 0.000000 2.489104 1.480143 3.651936 2.528267 3.834391 2.479561 0.000000 6.673250 3.872630 8.356295 7.354167 1.545643 2.571418 5.049915 0.000000 1.432653 2.450871 2.180549 1.309986 4.935576 3.791417 1.493073 6.305376 0.000000 1.482290 4.284533 1.482371 2.395215 6.568071 5.726159 3.727696 8.049958 2.324844 0.000000 3.671661 5.802846 1.398383 2.468832 8.196978 7.203080 4.935982 9.639930 3.515111 2.567556 0.000000 7.725464 5.059264 9.449601 8.550957 2.571689 3.948800 6.376845 1.543869 7.506046 9.040479 10.715278 0.000000 4.377778 6.845030 2.441784 3.759618 9.183614 8.293913 6.091576 10.673508 4.610394 2.977736 1.424875 11.663794 0.000000 4.714254 6.357226 2.452404 2.886736 8.720348 7.648593 5.387029 10.086352 4.162406 3.854140 1.424287 11.219162 2.462742 0.000000 5.777541 8.151693 3.728208 4.922123 10.484339 9.587165 7.362430 11.968015 5.907069 4.388858 2.453713 12.954080 1.411205 2.830357 0.000000 6.029332 7.745944 3.729767 4.293777 10.080513 9.035667 6.792078 11.448211 5.562949 5.014469 2.447402 12.554802 2.823781 1.407468 2.438788 0.000000 6.491830 8.559437 4.242098 5.151014 10.902289 9.930902 7.677264 12.334682 6.318268 5.246904 2.843760 13.377493 2.456104 2.460051 1.413117 1.417163 0.000000 5.386118 2.706611 6.823987 5.937155 1.107116 2.165552 4.100348 2.188626 5.025730 6.577353 8.020058 2.813569 8.999811 8.482894 10.242914 9.791837 10.613485 0.000000 5.019058 2.725211 6.921284 6.190609 1.111154 2.177505 4.115430 2.178950 5.032078 6.344839 8.244697 2.798217 9.097999 8.934703 10.441160 10.296076 10.996731 1.778355 0.000000 4.591408 2.172908 6.321821 5.289471 2.183836 1.121449 2.769476 2.781193 4.148698 6.049897 7.657864 4.226398 8.725970 8.148013 10.048111 9.550989 10.430686 3.093087 2.553348 0.000000 4.938853 2.105096 6.160892 4.943810 2.175862 1.108858 2.718862 2.822967 4.095518 6.236133 7.360303 4.253222 8.563942 7.600439 9.782370 8.954953 9.970342 2.502368 3.092748 1.787605 0.000000 2.816766 2.175637 4.183766 3.179928 4.199416 2.768682 1.121116 5.237302 2.134943 4.116571 5.474032 6.634376 6.568619 5.970267 7.853760 7.361053 8.211825 4.713411 4.389239 2.585363 3.098155 0.000000 3.395908 2.121069 3.996254 2.646775 4.168185 2.757232 1.104451 5.228411 2.108069 4.429067 5.107210 6.612376 6.400705 5.261835 7.559720 6.628292 7.671958 4.318157 4.696038 3.143786 2.529826 1.790601 0.000000 6.809504 4.168584 8.627286 7.629533 2.181582 2.801004 5.183052 1.109232 6.503922 8.251669 9.957532 2.181322 10.981883 10.447879 12.310085 11.836465 12.713873 3.101002 2.533603 2.546155 3.160421 5.129635 5.434258 0.000000 7.094738 4.165607 8.561806 7.438233 2.178516 2.799032 5.182744 1.109123 6.510893 8.442677 9.785242 2.180940 10.913081 10.077899 12.155208 11.414410 12.397379 2.540016 3.093469 3.093363 2.595057 5.420857 5.124018 1.775575 0.000000 2.583852 1.029828 4.486834 3.833089 2.673788 2.094679 2.084812 4.133780 2.623605 3.944539 5.842672 5.141945 6.713634 6.604955 8.073621 7.979699 8.643987 2.951671 2.472149 2.564769 2.982108 2.561791 2.982819 4.364236 4.660025 0.000000 2.122302 5.074190 2.167579 3.167773 7.335752 6.449425 4.409250 8.775172 3.088269 1.108233 2.954178 9.787782 3.035753 4.287217 4.385243 5.316173 5.373150 7.457562 7.034885 6.615054 7.010913 4.551187 5.155015 8.865075 9.215012 4.666297 0.000000 2.123929 4.608609 2.169249 3.127115 6.681537 6.068057 4.369980 8.209685 3.050566 1.109732 2.964189 9.043547 3.071627 4.282917 4.418174 5.319310 5.391653 6.563988 6.374304 6.510997 6.631793 4.895872 5.084303 8.507740 8.660668 4.146307 1.822384 0.000000 8.720014 6.000628 10.445286 9.491683 3.535539 4.768087 7.241179 2.203114 8.450193 10.065955 11.714821 1.105418 12.698208 12.173655 13.987344 13.513301 14.377700 3.828120 3.815930 4.907169 4.946975 7.419624 7.406402 2.530079 2.525864 6.139993 10.792566 10.109802 0.000000 7.625424 5.222446 9.500945 8.730737 2.841671 4.274471 6.589542 2.198275 7.612828 8.925046 10.796703 1.106433 11.642253 11.430092 12.964867 12.772186 13.499442 3.179662 2.614337 4.459795 4.818781 6.793052 6.994425 2.545375 3.107658 5.084704 9.608892 8.865351 1.787113 0.000000 7.875397 5.213839 9.433789 8.556485 2.833601 4.268904 6.583964 2.197557 7.612302 9.095149 10.629554 1.106175 11.568948 11.083932 12.808960 12.372643 13.192376 2.623992 3.156094 4.792458 4.463263 7.012471 6.750219 3.107488 2.548302 5.335146 9.926981 9.004511 1.787349 1.785716 0.000000 4.112066 6.799897 2.691663 4.107293 9.064864 8.266147 6.170827 10.576199 4.682470 2.630762 2.196838 11.500531 1.096147 3.461622 2.171809 3.919855 3.443085 8.929810 8.847845 8.650887 8.672963 6.584332 6.655812 10.845935 10.924499 6.506009 2.487391 2.543666 12.553002 11.376281 11.443319 0.000000 4.695274 5.870524 2.678411 2.529481 8.185681 7.048256 4.840763 9.472431 3.834218 4.160612 2.175424 10.660928 3.447180 1.092822 3.923082 2.185788 3.456289 7.955603 8.519086 7.556623 6.872124 5.451121 4.524983 9.838416 9.368678 6.275380 4.712371 4.694339 11.568875 10.960992 10.532501 4.359056 0.000000 6.475570 8.986241 4.606484 5.886228 11.279754 10.443289 8.258013 12.786123 6.778109 5.021466 3.442622 13.719083 2.167736 3.926422 1.096085 3.435951 2.179176 11.039922 11.158085 10.888348 10.705293 8.717532 8.532707 13.119609 13.031744 8.817126 4.878981 4.921114 14.770793 13.665267 13.572071 2.484721 5.019112 0.000000 6.876042 8.326301 4.611778 4.936090 10.607757 9.531138 7.339596 11.912123 6.241596 5.977787 3.436709 13.045131 3.919948 2.163279 3.434090 1.096176 2.180807 10.288849 10.919402 10.063889 9.330401 7.918497 7.022569 12.322911 11.781963 8.667486 6.319182 6.315707 13.966641 13.342283 12.834679 5.016030 2.508744 4.345549 0.000000 7.582442 9.633930 5.336930 6.221646 11.960622 10.996369 8.749733 13.388176 7.405517 6.317257 3.938592 14.420569 3.448213 3.450807 2.182800 2.186974 1.094833 11.642758 12.067442 11.507102 11.005519 9.282576 8.705102 13.784161 13.427579 9.728952 6.398891 6.418534 15.419719 14.554111 14.207178 4.345286 4.361960 2.516911 2.518604 0.000000 C13H19N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 214.15859999999992 AuxInfo=1/0/N:12,8,5,17,15,16,13,14,6,7,10,11,9,2,4,3,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,12.3,13.3,15.2/rA:36ONNN2CCCCC3CC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2s5;s2;s5;s1s4s7;s1s3;s3;s8;s11;s11;s13;s14;s15s16;s5;s5;s6;s6;s7;s7;s8;s8;s2;s10;s10;s12;s12;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.6588533 0.1259525 0.1226336 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= 9870 NPrTT= 49869 LenC2= 7980 LenP2D= 25430. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 8.61D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 192 192 192 192 192 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -744.889476103285 -744.952373733367 -0.062897630082 -745.179221451726 -0.226847718359 -745.182317213121 -0.003095761395 -745.206569338373 -0.024252125253 -745.210476387978 -0.003907049604 -745.211089601606 -0.000613213628 -745.211117289209 -0.000027687603 -745.211121190089 -0.000003900880 -745.211163552715 -0.000042362626 -745.211163695368 -0.000000142653 -745.211163781336 -0.000000085967 -745.211163826609 -0.000000045274 -745.211163831623 -0.000000005013 -745.211163832507 -0.000000000885 -745.211163832515 -0.000000000008 -745.211163832541 -0.000000000026 -745.211163833 17 7.415089351755e+02 -3.946668837733e+03 1.353650543715e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=240953950. IVT= 151674 IEndB= 151674 NGot= 4160749568 MDV= 3924360179 LenX= 3924360179 LenY= 3924316474 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= 21736 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 4160748996 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=240812946. 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 9.14D-15 1.00D-09 XBig12= 5.15D+02 1.60D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 9.14D-15 1.00D-09 XBig12= 1.47D+02 2.73D+00. 108 vectors produced by pass 2 Test12= 9.14D-15 1.00D-09 XBig12= 4.07D-01 9.95D-02. 108 vectors produced by pass 3 Test12= 9.14D-15 1.00D-09 XBig12= 1.92D-04 1.04D-03. 64 vectors produced by pass 4 Test12= 9.14D-15 1.00D-09 XBig12= 5.61D-08 3.20D-05. 9 vectors produced by pass 5 Test12= 9.14D-15 1.00D-09 XBig12= 4.73D-12 2.14D-07. 2 vectors produced by pass 6 Test12= 9.14D-15 1.00D-09 XBig12= 9.36D-16 2.56D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 507 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 177.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 273.196 10.018 153.337 -22.756 5.485 105.927 422.115 30.388 305.663 -57.532 10.282 171.366 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1329.600S 2017-05-27T12:36:56.000+02:00 -18.81597 -14.05964 -14.04215 -13.98450 -10.00596 -9.99307 -9.95039 -9.94395 -9.91940 -9.90260 -9.90224 -9.89979 -9.89431 -9.89272 -9.89255 -9.89058 -9.88170 -1.02564 -0.91244 -0.83193 -0.80651 -0.75823 -0.71623 -0.68781 -0.67293 -0.66053 -0.62581 -0.61713 -0.56092 -0.55531 -0.53927 -0.52612 -0.51639 -0.48888 -0.46336 -0.46088 -0.43896 -0.43215 -0.41582 -0.41276 -0.39902 -0.39324 -0.38321 -0.36957 -0.36648 -0.36323 -0.35422 -0.35140 -0.34764 -0.33211 -0.32513 -0.31223 -0.30787 -0.29770 -0.29336 -0.29098 -0.28685 -0.27947 -0.26265 -0.23053 -0.22019 -0.17280 -0.16199 -0.04342 -0.03030 -0.00646 0.02042 0.06453 0.07911 0.08283 0.08722 0.09107 0.09838 0.10504 0.11138 0.11935 0.12651 0.13671 0.13923 0.14311 0.14652 0.15106 0.15699 0.16214 0.16596 0.17331 0.17672 0.18121 0.18189 0.18997 0.19390 0.20036 0.20531 0.21077 0.22216 0.22524 0.23487 0.23854 0.24864 0.25813 0.26031 0.27178 0.27576 0.28037 0.28911 0.29356 0.29616 0.30592 0.30950 0.31622 0.32278 0.33745 0.34492 0.34939 0.35124 0.36010 0.36394 0.36852 0.37527 0.38185 0.38798 0.39611 0.40022 0.40754 0.41660 0.42021 0.42612 0.43322 0.44928 0.46238 0.47809 0.48091 0.48421 0.49304 0.49895 0.50451 0.51784 0.53303 0.56590 0.57196 0.60734 0.62434 0.63296 0.64876 0.65371 0.66263 0.68163 0.71396 0.73649 0.75595 0.77938 0.80268 0.81627 0.84631 0.85881 0.86909 0.89807 0.91385 0.92941 0.93696 0.95835 0.97956 0.98608 0.98746 0.99426 1.00540 1.02596 1.03144 1.05061 1.07228 1.07999 1.08124 1.08721 1.10395 1.11126 1.13229 1.14970 1.15303 1.17702 1.19102 1.22145 1.22512 1.28100 1.29998 1.32729 1.39725 1.42953 1.48357 1.51098 1.56085 1.69872 22.28246 22.42374 22.48089 22.51532 22.55763 22.56327 22.58854 22.62375 22.63978 22.64856 22.66847 22.68623 22.77680 31.49251 31.51006 31.52447 41.50150 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.286423 -0.296578 -0.285119 -0.029810 -0.368711 -0.345669 -0.430258 -0.342457 0.197102 -0.263690 0.435136 -0.689393 -0.383019 -0.385387 -0.214372 -0.194124 -0.267459 0.216123 0.178348 0.176086 0.206347 0.201083 0.246704 0.191950 0.193753 0.267445 0.235896 0.235295 0.216281 0.208893 0.212413 0.224605 0.270232 0.220514 0.222335 0.225928 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O N N N C C C C C C C C C C C C C -0.286423 -0.029133 -0.285119 -0.029810 0.025760 0.036764 0.017530 0.043247 0.197102 0.207501 0.435136 -0.051806 -0.158414 -0.115155 0.006142 0.028210 -0.041532 0.00000 6.06257896e-01 6.66992647e-01 -3.03498907e-01 2.73196131e+02 1.00178208e+01 1.53336622e+02 -2.27564419e+01 5.48540818e+00 1.05926515e+02 -7.3905 -5.8194 -3.5718 -0.0010 -0.0005 0.0005 12.6431 31.7522 36.7862 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.5629 31.5789 36.3625 51.8674 70.6068 78.7856 111.3003 128.7792 132.8856 147.9287 169.3133 213.4910 227.0793 236.6056 280.7880 302.7888 346.2948 411.1216 426.1904 438.9223 489.3313 501.9338 591.4568 613.2694 661.6793 672.5683 692.8261 716.9467 736.3138 752.0258 799.2648 807.0202 819.1833 861.0938 884.0217 893.9392 927.1114 931.2002 959.4184 960.1042 978.7087 984.3253 995.8687 1022.9276 1030.1285 1042.5540 1067.1567 1079.0289 1082.3799 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