Gaussian 09 GINC-KIMIK2032 CBGUSER 000265979 EM64L-G09RevD.01 4-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 176.13049999999993 0 1 AuxInfo=1/0/N:13,14,9,11,8,7,12,10,6,5,4,3,2,1/E:(1,2)/rA:36ONNCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s2;s1;s2s5;s4;s5;s7s8;s2;s10;s3s11;s3;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6956.inp" -scrdir="/scratch/" chk=000265979.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 000265979 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 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 1 1 1 15.9949146 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 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 1.0078250 1.0078250 1.0078250 0 2 2 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 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 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 14 4 5 4 6 10 12 13 14 7 15 6 8 16 17 18 9 19 20 9 21 22 23 24 11 25 26 12 27 28 29 30 31 32 33 34 35 36 1.4571 1.4548 1.5025 1.5079 1.4987 1.5009 1.4937 1.4941 1.5407 1.1061 1.5556 1.536 1.1016 1.1047 1.1074 1.5388 1.1055 1.1071 1.5393 1.108 1.1031 1.1085 1.1052 1.5363 1.1126 1.1129 1.5382 1.1088 1.1071 1.1092 1.1142 1.1015 1.0995 1.1016 1.1019 1.0993 1.1016 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 4 4 4 6 12 12 13 1 1 1 2 2 7 1 1 1 6 6 8 2 2 2 5 5 17 4 4 4 9 9 19 5 5 5 9 9 21 7 7 7 8 8 23 2 2 2 11 11 25 10 10 10 12 12 27 3 3 3 11 11 29 3 3 3 31 31 32 3 3 3 34 34 35 1 2 2 2 3 3 3 4 4 4 4 4 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 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 5 6 10 10 13 14 14 2 7 15 7 15 15 6 8 16 8 16 16 5 17 18 17 18 18 9 19 20 19 20 20 9 21 22 21 22 22 8 23 24 23 24 24 11 25 26 25 26 26 12 27 28 27 28 28 11 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 103.6603 104.6431 112.2144 113.0864 111.1465 110.4778 110.0399 104.3875 107.8952 105.2107 110.9336 114.7765 112.8703 102.5708 107.0299 104.8776 112.7535 114.595 113.7161 104.9117 113.0677 107.5441 111.4798 112.5513 107.3124 112.4493 109.6903 107.8828 109.8011 109.6974 107.1635 110.6771 108.3908 110.8962 109.6533 110.4582 106.6553 112.4103 108.9693 109.7047 109.4668 109.8165 106.2823 111.2296 112.5616 107.343 109.415 109.3702 106.7641 111.8863 110.8889 109.0392 109.0265 110.3596 105.4471 108.8641 113.3638 109.1756 110.4525 108.6232 106.2381 108.8932 114.9381 109.0415 108.3481 107.0722 108.268 108.842 114.9989 109.0125 108.442 106.9598 108.2935 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 5 5 5 4 4 4 6 6 6 10 10 10 4 4 4 10 10 10 4 4 4 6 6 6 13 13 13 14 14 14 12 12 12 14 14 14 12 12 12 13 13 13 1 1 1 2 2 2 15 15 15 1 1 1 8 8 8 16 16 16 1 1 1 6 6 6 16 16 16 4 4 4 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 2 2 2 25 25 25 26 26 26 10 10 10 27 27 27 28 28 28 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 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 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 4 4 4 5 5 5 4 4 4 4 4 4 6 6 6 6 6 6 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 2 7 15 6 8 16 1 7 15 1 7 15 5 17 18 5 17 18 11 25 26 11 25 26 11 29 30 11 29 30 31 32 33 31 32 33 34 35 36 34 35 36 9 19 20 9 19 20 9 19 20 2 17 18 2 17 18 2 17 18 9 21 22 9 21 22 9 21 22 8 23 24 8 23 24 8 23 24 7 23 24 7 23 24 7 23 24 12 27 28 12 27 28 12 27 28 3 29 30 3 29 30 3 29 30 -44.3614 73.7013 -165.5664 41.8651 -76.9995 161.8952 27.8105 -88.1514 142.4387 -95.1787 148.8594 19.4495 -2.1616 -123.8483 117.8666 120.2609 -1.4258 -119.7109 -174.6781 62.122 -55.0691 67.2282 -55.9717 -173.1628 -79.9255 43.4311 161.6425 157.6188 -79.0246 39.1868 175.3312 -62.9286 58.8197 -61.9601 59.78 -178.4717 -61.5252 60.3403 -177.858 175.3734 -62.7611 59.0406 -55.3576 -177.8477 65.7414 58.4135 -64.0766 179.5125 -171.1703 66.3395 -50.0713 -24.0242 98.6953 -140.6625 90.7416 -146.5389 -25.8967 -137.0646 -14.3451 106.2971 60.9165 -59.3693 -176.1284 -51.1264 -171.4122 71.8287 176.2482 55.9624 -60.7967 39.314 -82.2152 161.8075 161.7417 40.2124 -75.7649 -80.74 157.7308 41.7535 -41.7019 79.543 -164.1323 77.8271 -160.9279 -44.6032 -164.9108 -43.6659 72.6588 61.2669 -60.6951 -176.3714 -173.7495 64.2886 -51.3878 -57.1287 -179.0906 65.233 -176.858 58.0635 -58.0792 -53.8341 -178.9126 64.9447 61.5374 -63.5411 -179.6838 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 216 216 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= 8256 NPrTT= 40830 LenC2= 7618 LenP2D= 25152. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 2.71D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00223 0.00292 0.00317 0.00408 0.00423 0.00448 0.00509 0.00548 0.00933 0.01364 0.01980 0.02197 0.03076 0.03542 0.03723 0.03940 0.03954 0.04191 0.04368 0.04558 0.04740 0.04823 0.04896 0.05283 0.05366 0.05432 0.05500 0.05827 0.05861 0.06825 0.06870 0.07190 0.07279 0.07666 0.07810 0.07856 0.07880 0.07923 0.08053 0.08268 0.08468 0.08787 0.09050 0.09372 0.09508 0.09755 0.11979 0.12110 0.12794 0.12940 0.13252 0.15755 0.15960 0.15999 0.16003 0.16020 0.16103 0.16306 0.17158 0.18115 0.18677 0.18715 0.22003 0.22843 0.23457 0.24843 0.25039 0.26663 0.26935 0.27350 0.28094 0.28802 0.29006 0.30130 0.31212 0.31757 0.32197 0.32323 0.32437 0.32729 0.32756 0.32774 0.32830 0.32891 0.32898 0.32998 0.33053 0.33137 0.33141 0.33211 0.33305 0.33329 0.33405 0.33466 0.33507 0.33512 0.33602 0.33741 0.33777 0.34238 0.34294 0.37197 RFO step: Lambda=-6.94189990D-08. 1 2 0.00109972 0.00000088 0.00000050 0.00000016 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 A66 A67 A68 A69 A70 A71 A72 A73 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 2.83871 2.81763 2.80587 2.84221 2.80910 2.80205 2.79029 2.79096 2.91618 2.08342 2.94990 2.91839 2.08213 2.09587 2.08904 2.93012 2.09070 2.09259 2.93332 2.09106 2.09343 2.09153 2.08951 2.91940 2.11183 2.09302 2.91251 2.09223 2.09326 2.12501 2.08934 2.08814 2.11963 2.08462 2.08754 2.11839 2.08875 1.74630 1.84512 2.01847 1.98724 1.97682 1.95092 1.94673 1.83742 1.87977 1.86478 1.96298 1.94962 1.96069 1.78931 1.89751 1.86005 1.97496 1.96804 1.96073 1.82035 1.92132 1.95407 1.92034 1.95492 1.89239 1.92797 1.91207 1.88148 1.92537 1.93094 1.88497 1.92196 1.88248 1.92386 1.92670 1.92930 1.87854 1.94008 1.89106 1.92835 1.90860 1.92658 1.86729 1.95505 1.94639 1.88106 1.90483 1.90031 1.87379 1.95716 1.92287 1.88357 1.89162 1.93946 1.86724 1.97795 1.94589 1.88823 1.90336 1.87642 1.86740 1.91122 1.97350 1.92641 1.88449 1.87963 1.88579 1.91330 1.98067 1.91539 1.88354 1.88621 1.88215 -0.78101 1.31695 -2.85617 0.77883 -1.31622 2.84978 0.45880 -1.58334 2.47633 -1.75711 2.48393 0.26042 0.03439 -2.02511 2.15174 2.26907 0.20957 -1.89676 -2.87219 1.27025 -0.78220 1.26859 -0.87216 -2.92461 -1.15435 1.00107 3.04986 2.91188 -1.21588 0.83290 3.11230 -1.06872 1.04594 -0.95173 1.15044 -3.01809 -0.98518 1.12203 -3.05422 3.06487 -1.11110 0.99583 -1.09741 3.06133 1.01426 0.91935 -1.20510 3.03101 3.13697 1.01252 -1.03455 -0.51406 1.54611 -2.63085 1.52634 -2.69668 -0.59045 -2.50734 -0.44716 1.65906 1.08253 -1.02101 -3.06743 -0.89311 -2.99665 1.24012 3.13682 1.03328 -1.01314 0.80040 -1.29721 2.94558 2.91697 0.81936 -1.22103 -1.28157 2.90401 0.86361 -0.78497 1.30222 -2.93117 1.29174 -2.90425 -0.85446 -2.91498 -0.82779 1.22200 1.10872 -0.99976 -3.03271 -3.01031 1.16440 -0.86856 -0.96996 -3.07844 1.17179 -2.94816 1.15644 -0.86241 -0.82172 -3.00031 1.26403 1.22524 -0.95334 -2.97219 0.00001 0.00002 0.00004 -0.00003 0.00003 0.00001 0.00002 0.00002 0.00001 -0.00001 0.00006 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00003 -0.00002 0.00001 -0.00001 -0.00001 0.00001 -0.00002 -0.00001 -0.00002 0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00003 0.00000 -0.00001 0.00003 0.00000 -0.00001 0.00000 0.00003 -0.00002 0.00000 0.00002 -0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00002 0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00002 0.00002 0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 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0.00013 0.00006 0.00003 0.00005 0.00002 -0.00006 -0.00004 -0.00006 0.00007 0.00009 0.00006 -0.00010 -0.00019 -0.00006 -0.00027 -0.00036 -0.00023 -0.00021 -0.00030 -0.00017 -0.00110 -0.00101 -0.00100 -0.00105 -0.00096 -0.00095 -0.00110 -0.00101 -0.00099 0.00000 0.00011 0.00005 -0.00022 -0.00003 0.00005 0.00010 0.00008 0.00002 -0.00001 0.00027 0.00004 -0.00002 -0.00002 0.00001 0.00005 0.00001 -0.00006 0.00014 -0.00006 0.00002 -0.00002 -0.00001 0.00003 -0.00001 -0.00003 -0.00008 0.00002 0.00002 0.00006 -0.00004 -0.00004 0.00012 -0.00001 -0.00004 0.00011 -0.00001 -0.00012 0.00008 0.00042 0.00003 -0.00009 -0.00003 -0.00020 0.00001 0.00006 0.00015 0.00008 -0.00023 -0.00005 0.00005 0.00009 0.00008 -0.00016 -0.00005 0.00001 -0.00008 -0.00015 0.00032 0.00004 -0.00022 0.00008 -0.00002 0.00006 -0.00014 0.00009 -0.00012 0.00012 0.00001 0.00000 -0.00013 -0.00003 0.00001 0.00014 -0.00012 0.00003 0.00007 0.00001 -0.00002 0.00002 -0.00001 -0.00013 0.00019 -0.00016 0.00009 0.00002 0.00012 0.00001 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-0.00048 -0.00132 -0.00128 -0.00122 -0.00126 -0.00123 -0.00117 -0.00137 -0.00133 -0.00127 2.83870 2.81774 2.80593 2.84200 2.80907 2.80210 2.79039 2.79104 2.91619 2.08342 2.95018 2.91842 2.08212 2.09585 2.08904 2.93017 2.09070 2.09253 2.93346 2.09099 2.09345 2.09150 2.08950 2.91943 2.11182 2.09298 2.91244 2.09224 2.09328 2.12507 2.08930 2.08810 2.11975 2.08461 2.08749 2.11850 2.08874 1.74618 1.84520 2.01889 1.98727 1.97674 1.95089 1.94653 1.83743 1.87983 1.86493 1.96306 1.94939 1.96065 1.78936 1.89760 1.86013 1.97480 1.96799 1.96074 1.82028 1.92117 1.95439 1.92038 1.95470 1.89247 1.92795 1.91213 1.88134 1.92546 1.93082 1.88509 1.92197 1.88248 1.92374 1.92667 1.92931 1.87868 1.93996 1.89109 1.92842 1.90861 1.92656 1.86732 1.95504 1.94626 1.88126 1.90468 1.90041 1.87382 1.95728 1.92288 1.88354 1.89156 1.93946 1.86718 1.97796 1.94577 1.88826 1.90351 1.87648 1.86726 1.91122 1.97333 1.92651 1.88451 1.87969 1.88579 1.91334 1.98053 1.91536 1.88360 1.88634 1.88211 -0.78112 1.31697 -2.85609 0.77880 -1.31614 2.84975 0.45906 -1.58319 2.47666 -1.75726 2.48367 0.26033 0.03416 -2.02528 2.15137 2.26948 0.21004 -1.89650 -2.87250 1.27025 -0.78227 1.26778 -0.87265 -2.92517 -1.15511 1.00043 3.04899 2.91149 -1.21616 0.83240 3.11243 -1.06867 1.04593 -0.95188 1.15020 -3.01837 -0.98507 1.12216 -3.05426 3.06529 -1.11067 0.99610 -1.09763 3.06096 1.01379 0.91921 -1.20539 3.03063 3.13655 1.01195 -1.03522 -0.51392 1.54606 -2.63093 1.52654 -2.69667 -0.59046 -2.50730 -0.44732 1.65888 1.08254 -1.02097 -3.06748 -0.89313 -2.99664 1.24003 3.13699 1.03348 -1.01303 0.80051 -1.29706 2.94564 2.91721 0.81964 -1.22084 -1.28119 2.90442 0.86394 -0.78501 1.30216 -2.93121 1.29169 -2.90432 -0.85451 -2.91487 -0.82770 1.22211 1.10846 -1.00003 -3.03290 -3.01085 1.16384 -0.86903 -0.97052 -3.07901 1.17130 -2.94948 1.15516 -0.86363 -0.82299 -3.00153 1.26286 1.22387 -0.95467 -2.97347 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000063 0.000011 0.005547 0.001100 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.304427e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 2 2 3 3 3 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 14 4 5 4 6 10 12 13 14 7 15 6 8 16 17 18 9 19 20 9 21 22 23 24 11 25 26 12 27 28 29 30 31 32 33 34 35 36 1.5022 1.491 1.4848 1.504 1.4865 1.4828 1.4766 1.4769 1.5432 1.1025 1.561 1.5443 1.1018 1.1091 1.1055 1.5506 1.1063 1.1073 1.5522 1.1065 1.1078 1.1068 1.1057 1.5449 1.1175 1.1076 1.5412 1.1072 1.1077 1.1245 1.1056 1.105 1.1217 1.1031 1.1047 1.121 1.1053 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 4 4 4 6 12 12 13 1 1 1 2 2 7 1 1 1 6 6 8 2 2 2 5 5 17 4 4 4 9 9 19 5 5 5 9 9 21 7 7 7 8 8 23 2 2 2 11 11 25 10 10 10 12 12 27 3 3 3 11 11 29 3 3 3 31 31 32 3 3 3 34 34 35 1 2 2 2 3 3 3 4 4 4 4 4 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 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 5 6 10 10 13 14 14 2 7 15 7 15 15 6 8 16 8 16 16 5 17 18 17 18 18 9 19 20 19 20 20 9 21 22 21 22 22 8 23 24 23 24 24 11 25 26 25 26 26 12 27 28 27 28 28 11 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 100.0553 105.7177 115.6499 113.8603 113.2637 111.7792 111.5394 105.2765 107.7029 106.8439 112.4705 111.7049 112.3395 102.5197 108.7193 106.5731 113.1568 112.7603 112.3417 104.2984 110.0835 111.96 110.0273 112.0088 108.4262 110.4644 109.5533 107.8009 110.3156 110.6347 108.0008 110.12 107.8583 110.2292 110.3917 110.5408 107.6324 111.1584 108.3499 110.4861 109.3545 110.3848 106.988 112.0159 111.5199 107.7769 109.1389 108.88 107.3605 112.1369 110.1721 107.9205 108.3819 111.1227 106.9851 113.328 111.4915 108.1875 109.0542 107.5109 106.9941 109.5047 113.0733 110.3753 107.9734 107.6948 108.0481 109.6242 113.4839 109.7439 107.9187 108.0718 107.8395 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 5 5 5 4 4 4 6 6 6 10 10 10 4 4 4 10 10 10 4 4 4 6 6 6 13 13 13 14 14 14 12 12 12 14 14 14 12 12 12 13 13 13 1 1 1 2 2 2 15 15 15 1 1 1 8 8 8 16 16 16 1 1 1 6 6 6 16 16 16 4 4 4 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 2 2 2 25 25 25 26 26 26 10 10 10 27 27 27 28 28 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 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 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 4 4 4 5 5 5 4 4 4 4 4 4 6 6 6 6 6 6 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 2 7 15 6 8 16 1 7 15 1 7 15 5 17 18 5 17 18 11 25 26 11 25 26 11 29 30 11 29 30 31 32 33 31 32 33 34 35 36 34 35 36 9 19 20 9 19 20 9 19 20 2 17 18 2 17 18 2 17 18 9 21 22 9 21 22 9 21 22 8 23 24 8 23 24 8 23 24 7 23 24 7 23 24 7 23 24 12 27 28 12 27 28 12 27 28 3 29 30 3 29 30 3 29 -44.7486 75.4556 -163.6464 44.6237 -75.4141 163.2804 26.2876 -90.7187 141.8833 -100.675 142.3187 14.9207 1.9703 -116.0305 123.2857 130.0083 12.0076 -108.6762 -164.5645 72.7801 -44.8168 72.6846 -49.9708 -167.5677 -66.1395 57.3573 174.7439 166.8382 -69.6649 47.7216 178.3218 -61.2329 59.928 -54.53 65.9153 -172.9237 -56.4466 64.2876 -174.9939 175.6043 -63.6615 57.057 -62.8767 175.4014 58.1129 52.6748 -69.0471 173.6643 179.735 58.013 -59.2755 -29.4537 88.5856 -150.7367 87.4526 -154.5081 -33.8304 -143.6598 -25.6205 95.0572 62.0242 -58.4997 -175.7509 -51.1714 -171.6953 71.0535 179.7263 59.2024 -58.0488 45.8594 -74.3248 168.7694 167.1302 46.946 -69.9599 -73.4285 166.3873 49.4814 -44.9756 74.6118 -167.9438 74.0114 -166.4012 -48.9568 -167.0162 -47.4288 70.0157 63.5249 -57.2818 -173.7617 -172.4779 66.7154 -49.7645 -55.5749 -176.3816 67.1385 -168.9169 66.2593 -49.4123 -47.0813 -171.905 72.4234 70.2013 -54.6225 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 176.13049999999993 AuxInfo=1/0/N:13,14,9,11,8,7,12,10,6,5,4,3,2,1/E:(1,2)/rA:36ONNCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s2;s1;s2s5;s4;s5;s7s8;s2;s10;s3s11;s3;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.338522 0.000000 6.623449 4.357800 0.000000 1.457102 1.502512 5.780192 0.000000 1.454778 2.429199 6.315128 2.289269 0.000000 2.349769 1.507915 4.778319 2.382615 1.555615 0.000000 2.424134 2.507059 6.427288 1.540669 2.855875 3.160518 0.000000 2.405087 3.259289 7.031825 2.877994 1.535977 2.574381 2.558012 0.000000 2.887771 3.000683 6.606643 2.559743 2.529488 2.954210 1.538819 1.539287 0.000000 3.190797 1.498675 3.851321 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5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 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 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 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0.26723 0.51494 0.27440 0.51487 0.28151 0.51172 0.26918 0.51530 0.27733 0.51592 0.30513 0.51017 0.24619 0.51479 0.25991 0.51599 0.28908 0.51612 0.25954 0.51502 0.25605 0.51670 0.28864 0.51501 0.26504 0.7062 0.8496 0.4464 1.1916 -88.3112 -86.9198 -84.9553 -5.3176 4.1290 -0.9656 -1.5824 -0.1910 1.7734 -5.3176 4.1290 -0.9656 1.8556 -1.3938 -4.5247 1.1241 18.7262 6.3372 -24.7751 -6.4517 -1.9485 -0.3707 -4183.1731 -743.6860 -463.4129 19.3285 -13.5307 52.5968 -4.8941 -19.8826 0.0036 -843.2455 -793.2319 -195.8781 0.9665 -19.2509 31.3054 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 0 176.13049999999993 AuxInfo=1/0/N:13,14,9,11,8,7,12,10,6,5,4,3,2,1/E:(1,2)/rA:36ONNCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s2;s1;s2s5;s4;s5;s7s8;s2;s10;s3s11;s3;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.374137 0.000000 6.699630 4.339115 0.000000 1.502179 1.484803 5.673920 0.000000 1.491025 2.420456 6.354785 2.293867 0.000000 2.380975 1.504034 4.866440 2.382582 1.561022 0.000000 2.459212 2.517447 6.164500 1.543174 2.865888 3.215901 0.000000 2.467012 3.225970 6.853822 2.880136 1.544344 2.591881 2.559525 0.000000 2.953778 2.934808 6.211260 2.541408 2.538440 2.967972 1.550554 1.552245 0.000000 3.314489 1.486510 3.882376 2.514994 3.603452 2.506112 3.773829 4.652963 4.405178 0.000000 4.665089 2.513582 2.526656 3.856649 4.586849 3.149757 4.870218 5.524407 5.212310 1.544879 0.000000 5.424762 3.062841 1.482782 4.307264 5.301906 3.905230 4.896670 5.876355 5.189279 2.560565 1.541235 0.000000 7.662316 5.355311 1.476557 6.684599 7.427538 5.904386 7.362204 8.106302 7.545245 4.540964 3.074476 2.471506 0.000000 7.502338 5.158658 1.476911 6.351269 7.117321 5.738242 6.508807 7.327061 6.457188 4.976406 3.826124 2.450506 2.441879 0.000000 2.105193 2.151965 5.977383 1.102500 3.252143 3.281588 2.211388 3.923384 3.519192 2.573623 4.042260 4.521469 6.827166 6.696043 0.000000 2.091495 3.332522 7.086587 3.251125 1.101817 2.231953 3.908191 2.211932 3.517000 4.292688 5.219691 6.114214 8.072334 7.944547 4.079741 0.000000 2.873257 2.153557 4.968704 3.108937 2.202884 1.109086 4.201131 3.502311 4.061575 2.518751 3.004662 4.114250 5.786371 6.051996 3.795822 2.410830 0.000000 3.324934 2.174333 4.536242 3.175425 2.225362 1.105471 3.617222 2.705309 2.955575 3.183711 3.384175 3.839217 5.706022 5.251706 4.145841 2.834401 1.796444 0.000000 3.424481 2.846325 5.789848 2.179036 3.831083 3.844110 1.106349 3.510722 2.195314 3.895841 4.823533 4.537414 6.990302 5.957051 2.537919 4.910018 4.819141 4.114044 0.000000 2.652168 3.445052 7.239090 2.156948 3.340450 4.053062 1.107349 2.927306 2.200139 4.603253 5.836148 5.932259 8.400027 7.576141 2.519201 4.236025 4.970809 4.549146 1.790929 0.000000 2.670054 4.058116 7.904470 3.364797 2.158131 3.521161 2.928805 1.106539 2.197921 5.436808 6.460633 6.859415 9.137962 8.371086 4.263475 2.519980 4.327654 3.774139 3.956128 2.870941 0.000000 3.433768 3.873009 6.981053 3.844130 2.189824 2.937631 3.513342 1.107794 2.200767 5.265939 5.897997 6.203287 8.268629 7.395101 4.924256 2.550031 3.753276 2.674054 4.340166 3.958684 1.787250 0.000000 3.531995 2.719363 5.289003 2.884363 2.897149 2.747959 2.170194 2.184761 1.106788 4.120901 4.619920 4.418046 6.677965 5.458826 3.870836 3.887531 3.840813 2.407735 2.429905 3.087754 3.095618 2.454910 0.000000 3.869428 4.006612 6.992536 3.498102 3.494404 4.045735 2.197020 2.197217 1.105719 5.457102 6.223196 6.041811 8.377951 7.048391 4.369291 4.366811 5.136037 3.917468 2.608226 2.484060 2.476765 2.612692 1.778401 0.000000 3.243317 2.162718 4.700415 2.914771 3.630253 2.721682 4.377277 4.937992 5.002343 1.117535 2.183484 3.514478 5.160694 5.922461 2.870755 4.065288 2.339113 3.586730 4.694988 5.059800 5.616322 5.557396 4.859888 6.087896 0.000000 3.699528 2.107553 4.193092 2.643698 4.307965 3.428926 3.795507 5.225200 4.746570 1.107577 2.172725 2.759575 4.752465 5.148420 2.284771 5.075407 3.572547 4.107969 3.701882 4.518127 5.910966 5.963535 4.548649 5.713504 1.792835 0.000000 4.767515 2.756957 2.673522 4.213157 4.363711 2.825885 5.187408 5.315931 5.224638 2.189086 1.107158 2.162735 3.295057 3.995862 4.621638 4.857205 2.505152 2.851482 5.291757 6.182662 6.307840 5.502805 4.563591 6.244925 2.566200 3.094147 0.000000 5.396489 3.444682 2.890877 4.660238 5.453660 4.070399 5.795257 6.515512 6.258083 2.160270 1.107707 2.198381 2.875512 4.288338 4.648687 5.984148 3.713155 4.392445 5.727753 6.697040 7.407273 6.915598 5.712389 7.280463 2.420738 2.527236 1.780263 0.000000 5.782359 3.532240 2.164464 4.519198 5.919923 4.655258 5.080338 6.482473 5.649297 2.855753 2.184382 1.124507 2.746624 2.818756 4.483193 6.785870 4.896774 4.743213 4.552653 6.027563 7.385231 6.943612 4.987789 6.449028 3.813365 2.598654 3.088872 2.500075 0.000000 4.942426 2.610094 2.108191 3.767427 4.718937 3.441007 4.077985 5.054063 4.229465 2.688557 2.150179 1.105630 3.405060 2.586646 4.165588 5.627487 3.931135 3.242355 3.691576 5.152767 6.045886 5.361396 3.398827 5.015851 3.749287 2.938437 2.547254 3.081252 1.792677 0.000000 8.587226 6.276401 2.119141 7.647145 8.226438 6.681936 8.254747 8.841535 8.300586 5.554846 4.047318 3.418704 1.104994 2.648166 7.859784 8.833133 6.545020 6.350208 7.879032 9.318576 9.905076 8.892623 7.363705 9.088242 6.148637 5.832203 4.064878 3.871795 3.763859 4.217708 0.000000 8.035658 5.745478 2.176351 6.940404 7.985421 6.522010 7.598576 8.657723 7.970370 4.823582 3.532728 2.797587 1.121662 2.799774 6.924060 8.694183 6.458243 6.433446 7.109981 8.584760 9.645981 8.929480 7.159921 8.774946 5.475398 4.777672 4.036321 3.193871 2.599617 3.768103 1.801126 0.000000 7.388605 5.210955 2.128697 6.567103 7.177277 5.648720 7.447116 8.040285 7.664445 4.218891 2.736936 2.738169 1.103134 3.398536 6.678223 7.708185 5.334310 5.573494 7.213133 8.456242 9.048035 8.221294 6.872943 8.587231 4.621023 4.539730 2.863376 2.251829 3.100574 3.754772 1.782950 1.800479 0.000000 7.065987 4.821717 2.120722 5.928372 6.586093 5.322063 5.873135 6.595744 5.658286 4.964452 4.034204 2.673130 3.395729 1.104677 6.402023 7.454359 5.804793 4.722505 5.328358 6.939155 7.630300 6.609008 4.621671 6.153186 5.968577 5.194508 4.115408 4.732126 3.170995 2.328412 3.647124 3.815168 4.227335 0.000000 7.901654 5.575952 2.181150 6.622189 7.699250 6.384935 6.723211 7.888112 6.871738 5.303938 4.286218 2.800754 2.787511 1.121003 6.817424 8.593099 6.745881 6.017973 6.022938 7.732289 8.880071 8.071072 5.945983 7.410820 6.293446 5.240401 4.698846 4.635784 2.709274 2.996361 3.080045 2.681451 3.819538 1.799710 0.000000 8.433026 6.101093 2.122721 7.353451 7.933090 6.519044 7.509259 8.126811 7.329968 5.902619 4.627095 3.405078 2.671752 1.105320 7.743017 8.696537 6.756431 5.930603 6.992334 8.589173 9.196475 8.078992 6.285414 7.889399 6.779920 6.152543 4.626375 4.989803 3.827231 3.598954 2.397704 3.138417 3.652854 1.788739 1.799322 0.000000 1.3706187 0.3103840 0.2897118 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= 181 181 181 181 181 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 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= 8256 NPrTT= 40830 LenC2= 7628 LenP2D= 25214. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 2.53D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 180 180 180 180 180 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -615.935558421845 -616.019872272537 -0.084313850692 -616.207596177192 -0.187723904655 -616.207801259501 -0.000205082309 -616.212686908746 -0.004885649245 -616.212779285547 -0.000092376801 -616.212797287921 -0.000018002374 -616.212974487953 -0.000177200033 -616.212974888037 -0.000000400084 -616.212974884482 0.000000003555 -616.212974979164 -0.000000094682 -616.212974983860 -0.000000004695 -616.212974983924 -0.000000000064 -616.212974983956 -0.000000000032 -616.212974983948 0.000000000008 -616.212974984 15 6.132697862257e+02 -3.384003232563e+03 1.179707884655e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136828. IVT= 122398 IEndB= 122398 NGot= 939524096 MDV= 794552989 LenX= 794552989 LenY= 794518692 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.77844464e-01 3.34269045e-01 1.75625001e-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 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 1 1 1 -0.016915400 -0.024286976 0.002145391 0.001523724 -0.013348934 0.006120225 0.003735925 0.007211818 0.018356057 0.004960137 0.010728861 0.001056654 -0.001653965 0.004981842 -0.004180981 0.006278642 0.010701314 -0.001237486 -0.001450445 -0.001971300 0.011357320 -0.008124984 0.001816346 -0.007050627 0.005211801 0.007414590 -0.001000526 0.000740412 0.000466198 0.003062550 -0.002035453 -0.001445264 0.002737386 -0.000140357 0.004147786 -0.017324793 -0.005794072 -0.000399601 -0.016821097 -0.002389493 -0.005405617 -0.015286730 0.006471230 0.004136622 -0.000131475 0.001718739 0.003892347 -0.003046503 0.000162965 -0.003530776 0.002994846 -0.003256929 -0.000891331 -0.004418097 0.000445786 -0.000790743 0.000526455 -0.000650996 -0.001453811 -0.000022809 0.000873207 -0.001895491 -0.000559383 0.000979711 0.002041055 -0.002390789 -0.000337654 -0.001112739 0.000148398 0.000259877 0.000808787 0.000076571 -0.002851450 -0.001076900 -0.002024003 0.000019447 0.001254208 -0.002998395 0.000413245 0.001503887 0.002442253 -0.000688984 -0.000947767 0.001429558 0.003064668 -0.001585235 0.005305309 0.003762634 -0.004718590 -0.001058771 0.002302226 0.000789313 -0.000836253 0.000608702 0.002795882 0.011284203 0.000279998 -0.001680974 0.000424054 -0.001945245 0.001123697 0.000359656 0.001425378 0.000508359 0.011146214 0.002996974 0.000219138 -0.000584382 0.024286976 0.005826328 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -616.220710438520 -616.220738546334 -0.000028107814 -616.220738381918 0.000000164416 -616.220738715634 -0.000000333716 -616.220738728680 -0.000000013046 -616.220738732548 -0.000000003869 -616.220738732632 -0.000000000083 -616.220738732639 -0.000000000008 -616.220738733 8 6.130389419869e+02 -3.380426643261e+03 1.178031455689e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136828. IVT= 122398 IEndB= 122398 NGot= 939524096 MDV= 794552989 LenX= 794552989 LenY= 794518692 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= 17020 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.749278 -13.987766 -13.980408 -9.961288 -9.943164 -9.918344 -9.918297 -9.904445 -9.902719 -9.902550 -9.890778 -9.889765 -9.886651 -9.886144 -0.938016 -0.826349 -0.816202 -0.717037 -0.696696 -0.690176 -0.628029 -0.623946 -0.591922 -0.568092 -0.546021 -0.519685 -0.501051 -0.490938 -0.456401 -0.425778 -0.416016 -0.406842 -0.399541 -0.393339 -0.389524 -0.377485 -0.366448 -0.358436 -0.357143 -0.352903 -0.338381 -0.336411 -0.326077 -0.315069 -0.314764 -0.302498 -0.290323 -0.286705 -0.284463 -0.281104 -0.277831 -0.263225 -0.195308 -0.167527 -0.152129 0.063865 0.077309 0.084805 0.089834 0.091114 0.106068 0.110382 0.112373 0.112915 0.119828 0.122633 0.129786 0.133769 0.141040 0.144637 0.150205 0.157816 0.162536 0.166844 0.169323 0.177317 0.181926 0.187995 0.190755 0.198606 0.199718 0.203943 0.208288 0.218730 0.220122 0.223195 0.228876 0.241616 0.245129 0.249112 0.256322 0.266799 0.271371 0.286665 0.293471 0.299315 0.316369 0.316734 0.324116 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2.664599 2.958808 2.952384 2.901766 2.979926 2.839433 2.998769 2.815308 2.917285 2.994880 2.851022 2.737033 2.661729 2.812970 2.710885 2.709352 2.764309 2.708149 2.609501 2.697716 2.709746 2.679911 2.746170 2.680267 2.787034 2.717472 2.728105 2.754051 2.766723 2.879283 3.105283 3.014748 3.022625 3.617016 3.994379 5.312394 57.410741 57.399311 57.406185 57.406207 57.403971 57.397344 57.394343 57.400870 57.391069 57.376797 57.370946 80.072091 80.073872 105.845179 6.130389419869D+02 PT1631.800S Sun Mar 4 14:23:18 2018 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 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 H H H -0.227316 -0.124122 -0.091940 -0.094067 -0.117343 -0.426315 -0.390539 -0.431922 -0.427033 -0.368942 -0.419992 -0.355239 -0.630828 -0.629294 0.231964 0.235958 0.219017 0.221048 0.206735 0.203063 0.220434 0.206138 0.221711 0.217391 0.210656 0.203611 0.219101 0.207369 0.178952 0.243637 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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 H 1S 2S 16 H 1S 2S 17 H 1S 2S 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|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 1.13249 0.85924 0.95263 0.92705 1.18891 1.21399 0.97732 0.39158 0.40284 0.20528 1.15941 0.83085 0.83044 0.75823 0.97649 1.13407 0.89910 0.15451 0.29374 0.07876 1.15941 0.83092 0.83326 0.73325 0.91402 0.89568 1.19639 0.07777 0.03981 0.40020 1.17456 0.81396 0.75483 0.54915 0.73705 0.91342 0.85058 0.05395 0.13064 0.10782 1.17449 0.81399 0.74437 0.56503 0.88021 0.85632 0.79460 0.09366 0.09039 0.10553 1.17436 0.81419 0.73440 0.62986 0.87146 0.95142 0.80395 0.09893 0.22484 0.10857 1.17430 0.81419 0.72688 0.61008 0.91974 0.85805 0.88338 0.19249 0.06079 0.14398 1.17430 0.81423 0.72575 0.61254 0.90641 0.86354 0.89050 0.19263 0.08663 0.15780 1.17429 0.81428 0.72249 0.63756 0.91521 0.88846 0.85428 0.17064 0.16162 0.07531 1.17436 0.81417 0.73253 0.63770 0.84592 0.84338 0.93112 0.05358 0.13586 0.20605 1.17429 0.81415 0.72442 0.63705 0.86344 0.89191 0.90578 0.10484 0.11979 0.18511 1.17436 0.81421 0.73215 0.61627 0.83958 0.90916 0.87323 0.07823 0.14157 0.15881 1.17430 0.81434 0.73358 0.69156 0.85596 0.88794 0.93048 0.14739 0.17122 0.21852 1.17431 0.81432 0.73465 0.68013 0.93489 0.81998 0.91529 0.22428 0.11039 0.20612 0.52113 0.25794 0.51956 0.24930 0.51491 0.27160 0.51553 0.26378 0.51244 0.28653 0.51117 0.28212 0.51199 0.26640 0.51261 0.28506 0.51396 0.26032 0.51489 0.27491 0.51304 0.28246 0.51638 0.28148 0.51204 0.26635 0.51502 0.27691 0.51052 0.32831 0.51265 0.24183 0.51344 0.26814 0.50814 0.30946 0.51571 0.25058 0.51381 0.26086 0.50881 0.30741 0.51351 0.26785 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 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 H H H -0.251341 -0.115584 -0.080722 -0.085970 -0.118574 -0.411969 -0.383888 -0.424339 -0.414131 -0.374668 -0.420775 -0.337563 -0.625283 -0.614352 0.220930 0.231137 0.213489 0.220695 0.201031 0.206710 0.221604 0.202329 0.225722 0.210202 0.204502 0.202144 0.221613 0.208071 0.161171 0.245518 0.218425 0.182397 0.233711 0.225338 0.183776 0.218644 0.00000 4.01064704e-01 2.49130417e-01 6.56341386e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0194 0.6332 0.1668 1.2116 -89.8478 -87.0726 -84.5782 -6.1521 4.0300 0.3284 -2.6816 0.0936 2.5880 -6.1521 4.0300 0.3284 11.5250 -1.8692 -6.5243 1.9274 19.2905 -4.4975 -23.4618 -7.4512 -2.9793 0.0313 -4098.2460 -791.5420 -471.9326 -17.8137 -48.6147 17.6541 -21.2615 -49.1476 -23.6964 -834.0696 -767.5661 -206.8261 3.5426 -23.8068 13.9713 0 -616.2207387 5.478E-9 2.42E-5 -1.9936917,0.0695667,1.9241251,-4.5739401,2.9961933,0.2441662 C01 [X(C11H22N2O1)] 0.4010647 0.2491304 0.0656341 @ -0.000017132 -0.000041477 0.000024694 -0.000025008 -0.000047197 -0.000035036 -0.000025539 -0.000000178 0.000011456 -0.000070095 0.000020025 -0.000020156 -0.000070699 0.000016821 -0.000020483 0.000108896 0.000016907 0.000015745 0.000012856 -0.000007221 0.000035822 -0.000035730 -0.000002617 -0.000014354 0.000013830 0.000043931 0.000037200 0.000048195 -0.000030141 0.000018199 -0.000007780 0.000032136 0.000009962 -0.000013687 -0.000026986 -0.000059785 0.000020133 0.000002316 -0.000052971 -0.000006516 0.000043991 -0.000032853 0.000022250 -0.000001869 -0.000008466 0.000006645 0.000012605 -0.000005204 0.000003545 0.000008801 0.000015278 -0.000021148 0.000013346 -0.000007959 -0.000002906 -0.000012741 0.000008701 0.000002216 -0.000019441 -0.000019972 0.000017343 -0.000003386 0.000012619 0.000010018 -0.000000870 -0.000004193 -0.000006942 -0.000003506 0.000008843 0.000000492 -0.000009190 0.000003991 -0.000000814 0.000022222 -0.000016486 0.000002063 -0.000014724 -0.000017757 0.000001857 0.000008303 -0.000011868 0.000010945 -0.000003677 -0.000018269 0.000001298 0.000008473 0.000020722 0.000002469 -0.000009056 0.000016999 -0.000008585 0.000006849 0.000007737 0.000003215 -0.000002010 0.000030205 0.000003819 0.000001441 -0.000001409 0.000003910 -0.000011316 0.000016798 0.000012344 -0.000010159 0.000036438 0.000004242 -0.000000407 0.000015810 176.13049999999993 AuxInfo=1/0/N:13,14,9,11,8,7,12,10,6,5,4,3,2,1/E:(1,2)/rA:36ONNCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s2;s1;s2s5;s4;s5;s7s8;s2;s10;s3s11;s3;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000265979 EM64L-G09RevD.01 4-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C11H22N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 176.13049999999993 0 1 AuxInfo=1/0/N:13,14,9,11,8,7,12,10,6,5,4,3,2,1/E:(1,2)/rA:36ONNCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s2;s1;s2s5;s4;s5;s7s8;s2;s10;s3s11;s3;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28931.inp" -scrdir="/scratch/" chk=000265979-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000265979 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 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 1 1 1 15.9949146 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 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 1.0078250 1.0078250 1.0078250 0 2 2 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 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| 0.000382 0.000103 0.050072 0.016035 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.935465e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 973.1354739822 184 424 184 55 55 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 0 176.13049999999993 AuxInfo=1/0/N:13,14,9,11,8,7,12,10,6,5,4,3,2,1/E:(1,2)/rA:36ONNCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s2;s1;s2s5;s4;s5;s7s8;s2;s10;s3s11;s3;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.374137 0.000000 6.699630 4.339116 0.000000 1.502179 1.484803 5.673920 0.000000 1.491025 2.420457 6.354786 2.293868 0.000000 2.380975 1.504034 4.866440 2.382582 1.561022 0.000000 2.459212 2.517447 6.164501 1.543174 2.865889 3.215900 0.000000 2.467012 3.225970 6.853823 2.880136 1.544345 2.591881 2.559525 0.000000 2.953778 2.934808 6.211261 2.541408 2.538440 2.967972 1.550554 1.552244 0.000000 3.314489 1.486510 3.882377 2.514993 3.603452 2.506113 3.773829 4.652964 4.405178 0.000000 4.665088 2.513582 2.526657 3.856648 4.586849 3.149757 4.870217 5.524407 5.212311 1.544878 0.000000 5.424762 3.062841 1.482782 4.307264 5.301907 3.905230 4.896670 5.876356 5.189279 2.560565 1.541235 0.000000 7.662316 5.355311 1.476557 6.684599 7.427539 5.904386 7.362204 8.106302 7.545245 4.540964 3.074476 2.471505 0.000000 7.502338 5.158658 1.476911 6.351269 7.117322 5.738243 6.508807 7.327062 6.457189 4.976407 3.826125 2.450506 2.441879 0.000000 2.105194 2.151966 5.977383 1.102500 3.252143 3.281589 2.211388 3.923384 3.519193 2.573623 4.042259 4.521469 6.827166 6.696043 0.000000 2.091495 3.332522 7.086587 3.251125 1.101816 2.231952 3.908190 2.211932 3.517000 4.292688 5.219691 6.114214 8.072333 7.944547 4.079741 0.000000 2.873257 2.153557 4.968705 3.108936 2.202884 1.109086 4.201131 3.502311 4.061575 2.518752 3.004662 4.114251 5.786371 6.051996 3.795822 2.410830 0.000000 3.324933 2.174333 4.536242 3.175425 2.225363 1.105471 3.617222 2.705309 2.955576 3.183711 3.384176 3.839217 5.706022 5.251707 4.145841 2.834400 1.796444 0.000000 3.424480 2.846325 5.789849 2.179036 3.831083 3.844110 1.106348 3.510721 2.195313 3.895841 4.823532 4.537414 6.990302 5.957052 2.537920 4.910017 4.819141 4.114044 0.000000 2.652169 3.445053 7.239091 2.156949 3.340451 4.053063 1.107349 2.927306 2.200139 4.603254 5.836148 5.932259 8.400027 7.576141 2.519202 4.236025 4.970810 4.549146 1.790928 0.000000 2.670054 4.058116 7.904470 3.364798 2.158131 3.521161 2.928805 1.106538 2.197920 5.436808 6.460633 6.859415 9.137962 8.371086 4.263475 2.519980 4.327653 3.774138 3.956128 2.870941 0.000000 3.433768 3.873009 6.981054 3.844131 2.189825 2.937631 3.513342 1.107795 2.200768 5.265940 5.897997 6.203288 8.268629 7.395101 4.924257 2.550031 3.753276 2.674054 4.340166 3.958685 1.787249 0.000000 3.531995 2.719363 5.289004 2.884364 2.897149 2.747959 2.170194 2.184760 1.106789 4.120901 4.619920 4.418047 6.677965 5.458826 3.870837 3.887531 3.840813 2.407735 2.429905 3.087754 3.095618 2.454910 0.000000 3.869428 4.006612 6.992537 3.498102 3.494405 4.045735 2.197020 2.197217 1.105719 5.457103 6.223196 6.041812 8.377951 7.048391 4.369292 4.366811 5.136037 3.917469 2.608226 2.484060 2.476765 2.612693 1.778402 0.000000 3.243316 2.162718 4.700416 2.914771 3.630253 2.721682 4.377277 4.937992 5.002344 1.117535 2.183484 3.514478 5.160695 5.922462 2.870755 4.065288 2.339113 3.586730 4.694988 5.059801 5.616322 5.557396 4.859889 6.087896 0.000000 3.699529 2.107553 4.193092 2.643697 4.307966 3.428927 3.795507 5.225200 4.746570 1.107577 2.172725 2.759575 4.752465 5.148420 2.284771 5.075407 3.572547 4.107970 3.701883 4.518128 5.910967 5.963535 4.548650 5.713504 1.792836 0.000000 4.767514 2.756957 2.673523 4.213156 4.363712 2.825886 5.187408 5.315931 5.224639 2.189086 1.107158 2.162735 3.295057 3.995863 4.621638 4.857205 2.505152 2.851483 5.291758 6.182662 6.307840 5.502805 4.563592 6.244926 2.566200 3.094147 0.000000 5.396489 3.444682 2.890878 4.660237 5.453661 4.070399 5.795257 6.515512 6.258083 2.160270 1.107707 2.198381 2.875512 4.288339 4.648687 5.984148 3.713155 4.392446 5.727753 6.697041 7.407273 6.915598 5.712390 7.280463 2.420739 2.527236 1.780263 0.000000 5.782359 3.532241 2.164465 4.519198 5.919924 4.655259 5.080338 6.482474 5.649297 2.855754 2.184382 1.124507 2.746624 2.818756 4.483193 6.785870 4.896775 4.743214 4.552654 6.027563 7.385231 6.943612 4.987789 6.449029 3.813366 2.598654 3.088872 2.500075 0.000000 4.942426 2.610095 2.108191 3.767427 4.718938 3.441007 4.077986 5.054063 4.229466 2.688557 2.150178 1.105629 3.405059 2.586646 4.165588 5.627487 3.931135 3.242355 3.691577 5.152768 6.045886 5.361397 3.398828 5.015852 3.749287 2.938437 2.547254 3.081252 1.792677 0.000000 8.587225 6.276400 2.119140 7.647144 8.226438 6.681936 8.254747 8.841535 8.300586 5.554846 4.047318 3.418704 1.104994 2.648165 7.859783 8.833132 6.545020 6.350208 7.879032 9.318576 9.905075 8.892623 7.363705 9.088242 6.148637 5.832202 4.064878 3.871795 3.763858 4.217707 0.000000 8.035658 5.745479 2.176351 6.940403 7.985422 6.522011 7.598576 8.657724 7.970371 4.823582 3.532729 2.797587 1.121662 2.799775 6.924060 8.694183 6.458243 6.433446 7.109982 8.584761 9.645981 8.929480 7.159922 8.774946 5.475398 4.777671 4.036322 3.193871 2.599617 3.768103 1.801125 0.000000 7.388605 5.210955 2.128696 6.567102 7.177277 5.648721 7.447116 8.040285 7.664445 4.218891 2.736936 2.738169 1.103134 3.398536 6.678223 7.708185 5.334310 5.573494 7.213133 8.456243 9.048035 8.221294 6.872943 8.587231 4.621023 4.539729 2.863376 2.251829 3.100574 3.754771 1.782950 1.800479 0.000000 7.065986 4.821717 2.120721 5.928371 6.586094 5.322063 5.873135 6.595744 5.658286 4.964452 4.034204 2.673130 3.395728 1.104676 6.402023 7.454359 5.804793 4.722505 5.328358 6.939155 7.630299 6.609008 4.621671 6.153186 5.968577 5.194508 4.115407 4.732126 3.170995 2.328412 3.647123 3.815168 4.227334 0.000000 7.901654 5.575952 2.181149 6.622189 7.699250 6.384936 6.723211 7.888112 6.871739 5.303938 4.286217 2.800754 2.787510 1.121003 6.817424 8.593098 6.745881 6.017973 6.022938 7.732290 8.880071 8.071073 5.945984 7.410821 6.293446 5.240400 4.698846 4.635784 2.709274 2.996361 3.080044 2.681451 3.819538 1.799710 0.000000 8.433026 6.101093 2.122720 7.353451 7.933091 6.519044 7.509259 8.126811 7.329969 5.902619 4.627095 3.405078 2.671752 1.105320 7.743017 8.696537 6.756431 5.930603 6.992334 8.589173 9.196475 8.078992 6.285415 7.889399 6.779921 6.152543 4.626376 4.989804 3.827231 3.598954 2.397704 3.138417 3.652854 1.788738 1.799322 0.000000 C11H22N2O 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 0 176.13049999999993 AuxInfo=1/0/N:13,14,9,11,8,7,12,10,6,5,4,3,2,1/E:(1,2)/rA:36ONNCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s2;s1;s2s5;s4;s5;s7s8;s2;s10;s3s11;s3;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3706185 0.3103839 0.2897118 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= 8256 NPrTT= 40830 LenC2= 7628 LenP2D= 25214. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 2.53D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 180 180 180 180 180 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -615.949426295015 -616.030139287155 -0.080712992140 -616.214040330108 -0.183901042953 -616.214566416243 -0.000526086135 -616.220259179138 -0.005692762895 -616.220423199640 -0.000164020502 -616.220442322071 -0.000019122431 -616.220670962983 -0.000228640912 -616.220671428157 -0.000000465174 -616.220671420775 0.000000007381 -616.220671506307 -0.000000085531 -616.220671509442 -0.000000003135 -616.220671509527 -0.000000000085 -616.220671509575 -0.000000000048 -616.220671510 14 6.130392946413e+02 -3.380427209992e+03 1.178031769858e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=148137140. IVT= 122710 IEndB= 122710 NGot= 402653184 MDV= 257681765 LenX= 257681765 LenY= 257647468 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= 17020 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= 402652636 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=148024863. 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= 17020 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= 7.10D-15 1.00D-09 XBig12= 1.14D+02 1.72D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 7.10D-15 1.00D-09 XBig12= 1.52D+01 7.47D-01. 108 vectors produced by pass 2 Test12= 7.10D-15 1.00D-09 XBig12= 2.18D-02 1.55D-02. 108 vectors produced by pass 3 Test12= 7.10D-15 1.00D-09 XBig12= 2.94D-06 1.32D-04. 47 vectors produced by pass 4 Test12= 7.10D-15 1.00D-09 XBig12= 1.80D-10 1.57D-06. 3 vectors produced by pass 5 Test12= 7.10D-15 1.00D-09 XBig12= 7.80D-15 8.99D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 482 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 130.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 148.819 -3.929 123.450 1.484 0.183 118.683 207.024 -0.176 196.587 0.176 -2.759 203.742 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1856.600S Sun Mar 4 14:31:08 2018 -18.74925 -13.98775 -13.98040 -9.96128 -9.94316 -9.91834 -9.91829 -9.90444 -9.90272 -9.90255 -9.89078 -9.88976 -9.88665 -9.88614 -0.93800 -0.82635 -0.81620 -0.71703 -0.69669 -0.69017 -0.62803 -0.62395 -0.59192 -0.56809 -0.54602 -0.51968 -0.50105 -0.49094 -0.45640 -0.42577 -0.41601 -0.40684 -0.39954 -0.39334 -0.38952 -0.37748 -0.36645 -0.35843 -0.35714 -0.35290 -0.33838 -0.33641 -0.32608 -0.31507 -0.31476 -0.30250 -0.29032 -0.28671 -0.28446 -0.28110 -0.27783 -0.26322 -0.19530 -0.16751 -0.15213 0.06387 0.07730 0.08482 0.08983 0.09112 0.10607 0.11038 0.11237 0.11291 0.11983 0.12263 0.12978 0.13377 0.14104 0.14465 0.15021 0.15782 0.16253 0.16685 0.16933 0.17732 0.18193 0.18799 0.19076 0.19860 0.19971 0.20395 0.20829 0.21873 0.22012 0.22320 0.22888 0.24162 0.24513 0.24910 0.25632 0.26680 0.27137 0.28667 0.29347 0.29932 0.31637 0.31674 0.32412 0.33569 0.34088 0.35453 0.36350 0.36828 0.37164 0.37694 0.38797 0.39361 0.39921 0.41064 0.41674 0.42963 0.43442 0.44316 0.45364 0.46394 0.46961 0.47517 0.50015 0.53323 0.53944 0.56913 0.58312 0.62177 0.64108 0.65772 0.69774 0.76072 0.79613 0.81115 0.81810 0.83940 0.86737 0.87621 0.89757 0.91948 0.93000 0.95013 0.96786 0.97924 0.98885 0.99557 1.01313 1.01933 1.03936 1.05156 1.05503 1.07449 1.08596 1.10101 1.10665 1.12615 1.13762 1.14614 1.15928 1.18235 1.18887 1.19211 1.21210 1.23884 1.24926 1.26316 1.30686 1.35748 1.38891 1.44722 1.46090 1.51986 1.62093 1.74944 22.44702 22.51002 22.55472 22.57013 22.59493 22.60185 22.61823 22.64531 22.66177 22.68247 22.68555 31.53933 31.55520 41.55771 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 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 H H H -0.251356 -0.115652 -0.080617 -0.086032 -0.118412 -0.411995 -0.383783 -0.424492 -0.414121 -0.374427 -0.420817 -0.337559 -0.625302 -0.614476 0.220919 0.231100 0.213490 0.220721 0.200995 0.206721 0.221638 0.202360 0.225721 0.210209 0.204449 0.202063 0.221612 0.208079 0.161155 0.245507 0.218417 0.182397 0.233710 0.225342 0.183768 0.218670 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 O N N C C C C C C C C C C C -0.251356 -0.115652 -0.080617 0.134887 0.112688 0.022216 0.023933 -0.000494 0.021808 0.032085 0.008874 0.069103 0.009222 0.013304 0.00000 4.00396618e-01 2.58120968e-01 2.09829138e-02 1.48819462e+02 -3.92907132e+00 1.23449558e+02 1.48354848e+00 1.82663215e-01 1.18682588e+02 -14.3512 -9.4986 -0.0008 -0.0008 -0.0008 11.9116 30.1248 35.5946 39.9699 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 30.1080 35.1698 39.2333 88.6628 125.2142 171.3342 208.8344 231.3304 241.8825 246.4041 256.8776 283.7427 336.1531 362.9566 387.1554 407.5641 420.9024 439.8621 486.1818 519.3415 590.4410 651.2728 728.4174 743.3450 794.2360 799.3504 802.3391 825.7846 851.3658 873.3505 883.1710 918.9716 946.1160 968.2877 979.3266 1000.0693 1025.1806 1033.9147 1036.3706 1074.7072 1078.0233 1081.1623 1093.2538 1098.1985 1116.0678 1119.9804 1150.6483 1151.4460 1166.5874 1186.2294 1195.7534 1218.8759 1238.9121 1253.9264 1263.8572 1264.8131 1287.4760 1293.0107 1296.4227 1309.4753 1320.6407 1329.8161 1337.9889 1345.8541 1352.1876 1365.0956 1378.3585 1417.2553 1441.3080 1444.6390 1453.9411 1459.7253 1460.7553 1463.0978 1471.6729 1473.1202 1476.9560 1481.4185 1486.0772 1488.5286 2808.7726 2835.4306 2853.0899 2880.8317 2965.7502 2984.8043 2987.0559 2989.4978 2997.0853 3011.7589 3015.0032 3025.0351 3028.8526 3029.5327 3039.7272 3049.2176 3050.4248 3060.1562 3063.0822 3070.3808 3074.8175 3083.9201 3.1868 2.9443 3.5739 3.0060 2.4509 2.5023 2.2651 1.1886 1.5509 1.8665 1.9837 1.9527 2.2437 2.1833 2.2846 2.2233 3.3538 2.9074 3.1825 3.1147 2.5960 3.4336 2.9469 3.6545 1.5568 3.1883 2.9934 2.5542 2.7633 1.7007 2.0917 2.6309 1.9990 2.9955 2.4231 1.9928 2.0514 1.6449 2.0303 1.9104 1.7730 1.7981 1.5802 1.6135 1.8256 1.5359 1.3475 1.6444 1.7138 1.6426 1.5590 1.4018 1.3136 1.4147 1.9932 1.6313 1.4371 1.2682 1.3042 1.4517 1.3702 1.4026 1.4052 1.4288 1.4454 1.4513 1.3748 1.1439 1.1667 1.0890 1.0856 1.0569 1.0630 1.0812 1.0698 1.0841 1.0492 1.0804 1.0789 1.0755 1.0704 1.0577 1.0578 1.0687 1.0620 1.0596 1.0605 1.0591 1.0637 1.0909 1.0713 1.0728 1.0907 1.0966 1.0998 1.1024 1.1005 1.0891 1.1031 1.0913 1.1009 1.1001 0.0017 0.0021 0.0032 0.0139 0.0226 0.0433 0.0582 0.0375 0.0535 0.0668 0.0771 0.0926 0.1494 0.1695 0.2018 0.2176 0.3501 0.3314 0.4432 0.4950 0.5332 0.8581 0.9212 1.1898 0.5786 1.2003 1.1353 1.0262 1.1801 0.7643 0.9612 1.3091 1.0543 1.6547 1.3692 1.1743 1.2703 1.0360 1.2848 1.3000 1.2140 1.2384 1.1128 1.1465 1.3398 1.1351 1.0511 1.2845 1.3742 1.3618 1.3133 1.2271 1.1879 1.3106 1.8758 1.5376 1.4036 1.2493 1.2915 1.4666 1.4080 1.4614 1.4821 1.5248 1.5571 1.5934 1.5389 1.3537 1.4280 1.3391 1.3521 1.3268 1.3364 1.3637 1.3651 1.3862 1.3485 1.3970 1.4038 1.4041 4.9754 5.0103 5.0732 5.2256 5.5037 5.5619 5.5749 5.5769 5.6295 5.8301 5.7379 5.7841 5.8954 5.9298 5.9871 6.0390 6.0337 6.0089 6.0979 6.0617 6.1323 6.1644 0.4121 0.4041 0.2927 1.0219 1.1785 0.3176 1.4989 0.1860 0.5778 4.0552 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