Gaussian 09 GINC-KIMIK2077 CBGUSER 000178108 EM64L-G09RevD.01 14-Sep-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 263.61499999999984 0 1 AuxInfo=1/0/N:8,9,10,19,17,16,11,7,18,13,15,14,12,6,1,5,4,3,2/E:(1,2,3)/CRV:4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,18.1,19.1/rA:36ClO1O1NNCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s4s6;s6;s6;s6;s4;s2s4;s12;s3s5s11;s5s13;s13;s15;s1s16;s17s18;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s5;s16;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4759.inp" -scrdir="/scratch/" chk=000178108.chk nprocshared=4 mem=3GB #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 000178108 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 35 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 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 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 3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 2 3 4 4 4 5 5 5 6 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 13 13 15 16 16 17 17 18 19 18 12 14 7 11 12 14 15 33 7 8 9 10 20 21 22 23 24 25 26 27 28 29 30 14 31 32 13 15 16 17 18 34 19 35 19 36 1.7206 1.2317 1.2319 1.4568 1.4458 1.3906 1.3776 1.4122 1.0171 1.545 1.538 1.538 1.54 1.0977 1.0976 1.0957 1.0957 1.0957 1.0973 1.095 1.0939 1.097 1.0954 1.0945 1.5028 1.0912 1.0947 1.49 1.4067 1.4067 1.4055 1.3944 1.0888 1.3945 1.0885 1.389 1.0868 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 11 14 14 15 7 7 7 8 8 9 4 4 4 6 6 20 6 6 6 22 22 23 6 6 6 25 25 26 6 6 6 28 28 29 4 4 4 14 14 31 2 2 4 12 12 15 3 3 5 5 5 13 13 13 18 15 15 19 1 1 16 17 17 18 4 4 4 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 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 11 12 12 15 33 33 8 9 10 9 10 10 6 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 14 31 32 31 32 32 4 13 13 15 16 16 5 11 11 13 17 17 18 34 34 19 35 35 16 19 19 18 36 36 116.9362 120.5336 122.4483 127.6456 115.8533 116.2394 110.7496 111.0233 108.2957 109.4096 108.7277 108.5716 114.266 108.335 108.0512 109.2337 110.5592 106.0524 111.0791 110.8821 111.4424 107.7255 107.762 107.7854 110.1926 111.4257 112.7888 106.6483 105.9 109.563 110.3862 111.5523 112.52 106.8932 106.2792 108.9223 106.3422 112.3963 110.9986 107.4492 110.7479 108.8396 123.8444 117.4762 118.6546 124.311 115.7858 119.327 122.5685 121.0315 116.2768 125.4921 115.5505 118.9426 120.8711 120.1078 119.0128 121.0885 120.4361 118.4518 120.0888 120.056 119.8409 119.8337 119.2176 120.9484 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 12 12 12 7 7 7 12 12 12 7 7 11 11 15 15 33 33 14 14 33 33 8 8 8 9 9 9 10 10 10 7 7 7 9 9 9 10 10 10 7 7 7 8 8 8 10 10 10 7 7 7 8 8 8 9 9 9 4 4 31 31 32 32 2 2 4 4 12 12 16 16 12 12 15 15 5 5 13 13 13 13 34 34 15 15 35 35 1 1 16 16 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 7 7 7 7 7 7 11 11 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 6 20 21 6 20 21 14 31 32 14 31 32 2 13 2 13 3 11 3 11 13 17 13 17 4 20 21 4 20 21 4 20 21 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 3 5 3 5 3 5 15 16 15 16 5 17 5 17 18 34 18 34 19 35 19 35 1 19 1 19 18 36 18 36 17 36 17 36 83.7896 -154.2004 -39.7196 -92.9996 29.0104 143.4912 105.4397 -11.8709 -134.0308 -77.8376 164.8519 42.6919 5.4112 -172.7319 -171.1966 10.6604 175.6436 -8.3577 -10.4997 165.499 -26.9172 154.5035 159.2464 -19.333 -179.2306 59.2532 -57.0833 -57.4736 -178.9899 64.6737 61.6334 -59.8829 -176.2193 -58.4592 61.2951 -178.6339 178.8411 -61.4046 58.6664 60.416 -179.8298 -59.7588 -174.7507 -56.5707 67.1415 -52.2143 65.9657 -170.3221 66.308 -175.512 -51.7998 174.7772 56.0861 -66.6798 54.3728 -64.3183 172.9158 -64.5793 176.7295 53.9637 -111.3859 72.5493 9.1695 -166.8953 127.9231 -48.1417 -139.469 31.7377 38.7926 -150.0007 -10.8804 167.655 178.2037 -3.261 -170.6847 8.2545 0.9878 179.927 -177.9966 0.2089 3.3252 -178.4694 179.9561 1.3301 1.0054 -177.6206 -1.0329 178.7466 -179.2732 0.5064 -179.938 0.2863 -1.3115 178.9128 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 207 216 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= 11628 NPrTT= 58419 LenC2= 10337 LenP2D= 33514. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 4.91D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 207 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00239 0.00253 0.00263 0.00298 0.00692 0.01085 0.01341 0.01396 0.01529 0.01740 0.01830 0.01907 0.02060 0.02080 0.02092 0.02111 0.02180 0.02191 0.02202 0.02967 0.04351 0.04471 0.04611 0.05111 0.05281 0.05350 0.05388 0.05491 0.05511 0.05526 0.05615 0.06322 0.06483 0.07320 0.10008 0.10187 0.11275 0.13212 0.14112 0.14763 0.15610 0.15717 0.15911 0.15989 0.15999 0.16000 0.16000 0.16001 0.16002 0.16011 0.16090 0.16169 0.16265 0.18548 0.20211 0.20478 0.22398 0.23111 0.24403 0.24478 0.24717 0.24892 0.24975 0.25420 0.27557 0.27981 0.28700 0.29255 0.29492 0.31295 0.31442 0.32577 0.33915 0.33986 0.34014 0.34059 0.34163 0.34195 0.34214 0.34242 0.34285 0.34323 0.34454 0.34779 0.34958 0.35000 0.35116 0.35274 0.36813 0.39224 0.40794 0.41047 0.41676 0.43655 0.44760 0.45487 0.45681 0.46781 0.47298 0.48681 0.86353 0.89507 RFO step: Lambda=-2.19284351D-07. 1 2 0.00098753 0.00000052 0.00000041 0.00000018 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 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 3.43925 2.40629 2.38590 2.80716 2.79074 2.62765 2.63887 2.69098 1.93759 2.95572 2.93487 2.93229 2.92810 2.08715 2.09365 2.08996 2.09202 2.08898 2.08991 2.09298 2.08945 2.09092 2.08559 2.08874 2.89856 2.07350 2.09190 2.86111 2.69982 2.68374 2.68754 2.64629 2.06612 2.65597 2.07119 2.66633 2.06649 2.07965 2.08121 2.11871 2.22715 1.99866 2.04989 1.85318 1.95128 1.93092 1.90365 1.91417 1.90963 2.03037 1.85798 1.87886 1.89100 1.90780 1.89367 1.94048 1.94609 1.92543 1.88687 1.88133 1.88129 1.91930 1.94991 1.94821 1.87739 1.87021 1.89572 1.92281 1.94183 1.94003 1.89927 1.88484 1.87324 1.94753 1.90631 1.92639 1.86859 1.91968 1.89365 2.13177 2.08730 2.06405 2.19382 2.00747 2.07328 2.12258 2.16130 1.99931 2.15059 2.04561 2.08578 2.10212 2.06156 2.11861 2.11653 2.08238 2.08420 2.08571 2.07817 2.11921 2.06912 2.10684 2.10722 1.51114 -2.66332 -0.63563 -1.72043 0.38830 2.41599 1.79244 -0.27006 -2.35058 -1.25717 2.96351 0.88299 0.13836 -3.01611 -3.09529 0.03342 -3.09110 0.04997 -0.08529 3.05578 -0.67328 2.52128 2.60756 -0.48108 3.09415 1.00312 -1.05741 -1.11477 3.07739 1.01686 1.01833 -1.07270 -3.13323 -1.04993 1.05715 -3.13619 3.12791 -1.04819 1.04166 1.03686 -3.13924 -1.04939 -3.04917 -0.96581 1.16073 -1.00508 1.07827 -3.07837 1.08877 -3.11106 -0.98451 3.07778 0.96986 -1.11677 1.03928 -1.06863 3.12792 -1.04811 3.12716 1.04053 -1.95667 1.18546 0.12831 -3.01275 2.18252 -0.95854 -2.41042 0.58799 0.74372 -2.54106 -0.10531 2.98216 -3.09882 -0.01135 -3.01888 0.07769 -0.00991 3.08666 3.10831 -0.04626 0.01762 -3.13694 -3.13042 0.02583 0.05769 -3.06925 -0.00235 3.13481 -3.13096 0.00621 3.13668 -0.00048 -0.01951 3.12652 0.00002 0.00003 0.00000 0.00005 -0.00002 -0.00006 0.00000 -0.00004 -0.00001 0.00003 0.00010 0.00003 0.00000 -0.00002 -0.00004 -0.00001 0.00000 0.00001 -0.00004 -0.00002 0.00001 -0.00008 -0.00001 0.00002 -0.00005 -0.00001 -0.00002 0.00003 0.00001 0.00003 -0.00003 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00000 -0.00003 0.00002 -0.00004 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00006 0.00000 -0.00001 -0.00004 -0.00003 0.00002 0.00000 -0.00001 0.00004 0.00001 -0.00002 -0.00002 -0.00001 0.00000 0.00002 0.00001 -0.00001 -0.00001 -0.00003 0.00000 0.00001 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00005 0.00001 0.00004 -0.00002 0.00003 -0.00001 0.00000 0.00000 0.00000 -0.00003 0.00004 -0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 -0.00001 0.00005 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 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 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00003 0.00004 -0.00004 0.00004 -0.00004 0.00003 -0.00001 0.00002 0.00000 0.00002 0.00002 0.00002 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00035 0.00008 -0.00003 0.00011 -0.00003 -0.00006 -0.00002 -0.00005 -0.00001 0.00010 0.00008 0.00001 0.00000 -0.00003 -0.00006 -0.00003 -0.00001 -0.00002 -0.00005 -0.00004 0.00000 -0.00006 -0.00002 -0.00002 -0.00015 -0.00005 0.00000 -0.00007 0.00002 0.00016 0.00007 -0.00011 -0.00004 -0.00002 -0.00001 0.00000 -0.00004 -0.00006 0.00007 -0.00005 0.00006 -0.00012 0.00016 0.00003 0.00003 -0.00003 -0.00004 -0.00001 0.00001 0.00011 0.00007 -0.00010 -0.00009 -0.00004 0.00006 -0.00006 -0.00007 -0.00001 0.00011 0.00004 0.00000 -0.00001 0.00001 0.00007 0.00002 -0.00009 -0.00001 0.00004 0.00005 0.00007 -0.00005 -0.00007 -0.00004 -0.00010 0.00012 -0.00006 0.00002 0.00007 -0.00004 -0.00009 -0.00007 0.00015 0.00010 -0.00005 0.00000 0.00001 0.00001 -0.00002 0.00007 -0.00007 0.00000 -0.00011 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-0.00026 0.00086 -0.00011 0.00101 0.00063 0.00090 -0.00054 -0.00027 -0.00076 -0.00096 0.00028 0.00008 0.00036 0.00014 0.00011 -0.00010 0.00013 -0.00012 0.00033 0.00009 0.00004 -0.00001 0.00026 0.00021 -0.00029 -0.00023 -0.00004 0.00001 3.43942 2.40635 2.38593 2.80728 2.79071 2.62754 2.63888 2.69092 1.93758 2.95575 2.93519 2.93238 2.92808 2.08712 2.09358 2.08995 2.09202 2.08902 2.08982 2.09295 2.08948 2.09075 2.08558 2.08879 2.89845 2.07350 2.09185 2.86122 2.69986 2.68379 2.68748 2.64626 2.06612 2.65599 2.07119 2.66631 2.06646 2.07977 2.08120 2.11858 2.22715 1.99850 2.05001 1.85309 1.95121 1.93095 1.90365 1.91423 1.90971 2.03045 1.85807 1.87893 1.89085 1.90761 1.89377 1.94048 1.94606 1.92563 1.88689 1.88125 1.88116 1.91929 1.94991 1.94823 1.87747 1.87021 1.89563 1.92268 1.94181 1.94001 1.89945 1.88487 1.87320 1.94752 1.90637 1.92643 1.86846 1.91965 1.89374 2.13159 2.08736 2.06416 2.19384 2.00760 2.07327 2.12259 2.16137 1.99922 2.15045 2.04578 2.08577 2.10209 2.06149 2.11870 2.11658 2.08230 2.08423 2.08568 2.07815 2.11927 2.06906 2.10690 2.10722 1.51123 -2.66329 -0.63540 -1.72071 0.38796 2.41584 1.79223 -0.27014 -2.35082 -1.25701 2.96380 0.88312 0.13849 -3.01614 -3.09553 0.03303 -3.08910 0.04973 -0.08362 3.05521 -0.67359 2.52071 2.60760 -0.48128 3.09511 1.00402 -1.05645 -1.11390 3.07819 1.01772 1.01927 -1.07183 -3.13229 -1.05042 1.05668 -3.13671 3.12757 -1.04852 1.04128 1.03639 -3.13970 -1.04990 -3.04933 -0.96588 1.16055 -1.00541 1.07804 -3.07871 1.08856 -3.11117 -0.98474 3.07873 0.97067 -1.11587 1.04030 -1.06776 3.12888 -1.04717 3.12795 1.04141 -1.95851 1.18591 0.12644 -3.01232 2.18066 -0.95810 -2.41067 0.58885 0.74361 -2.54005 -0.10469 2.98305 -3.09936 -0.01163 -3.01964 0.07673 -0.00963 3.08674 3.10866 -0.04612 0.01774 -3.13705 -3.13029 0.02571 0.05803 -3.06916 -0.00231 3.13480 -3.13069 0.00641 3.13639 -0.00072 -0.01955 3.12653 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000105 0.000021 0.004582 0.000988 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.213519e-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 2 3 4 4 4 5 5 5 6 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 13 13 15 16 16 17 17 18 19 18 12 14 7 11 12 14 15 33 7 8 9 10 20 21 22 23 24 25 26 27 28 29 30 14 31 32 13 15 16 17 18 34 19 35 19 36 1.82 1.2734 1.2626 1.4855 1.4768 1.3905 1.3964 1.424 1.0253 1.5641 1.5531 1.5517 1.5495 1.1045 1.1079 1.106 1.1071 1.1054 1.1059 1.1076 1.1057 1.1065 1.1036 1.1053 1.5339 1.0972 1.107 1.514 1.4287 1.4202 1.4222 1.4004 1.0933 1.4055 1.096 1.411 1.0935 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 7 7 11 14 14 15 7 7 7 8 8 9 4 4 4 6 6 20 6 6 6 22 22 23 6 6 6 25 25 26 6 6 6 28 28 29 4 4 4 14 14 31 2 2 4 12 12 15 3 3 5 5 5 13 13 13 18 15 15 19 1 1 16 17 17 18 4 4 4 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 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 11 12 12 15 33 33 8 9 10 9 10 10 6 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 14 31 32 31 32 32 4 13 13 15 16 16 5 11 11 13 17 17 18 34 34 19 35 35 16 19 19 18 36 36 119.1551 119.2448 121.393 127.6062 114.5146 117.4499 106.1794 111.8001 110.6336 109.0712 109.6739 109.4138 116.3315 106.4542 107.651 108.3462 109.3088 108.499 111.1812 111.5026 110.3193 108.1094 107.7921 107.7898 109.9678 111.7216 111.624 107.5665 107.1549 108.6168 110.1688 111.2585 111.1557 108.82 107.9931 107.329 111.5855 109.2237 110.3742 107.0623 109.9893 108.4983 122.1413 119.5933 118.2613 125.6968 115.0195 118.7902 121.6148 123.8333 114.5519 123.22 117.2049 119.5064 120.4424 118.1188 121.3871 121.2685 119.3116 119.4159 119.5026 119.0705 121.4217 118.5518 120.7128 120.7348 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 11 11 11 12 12 12 7 7 7 12 12 12 7 7 11 11 15 15 33 33 14 14 33 33 8 8 8 9 9 9 10 10 10 7 7 7 9 9 9 10 10 10 7 7 7 8 8 8 10 10 10 7 7 7 8 8 8 9 9 9 4 4 31 31 32 32 2 2 4 4 12 12 16 16 12 12 15 15 5 5 13 13 13 13 34 34 15 15 35 35 1 1 16 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 7 7 7 7 7 7 11 11 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 6 20 21 6 20 21 14 31 32 14 31 32 2 13 2 13 3 11 3 11 13 17 13 17 4 20 21 4 20 21 4 20 21 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 3 5 3 5 3 5 15 16 15 16 5 17 5 17 18 34 18 34 19 35 19 35 1 19 1 19 18 36 18 36 17 36 17 86.5817 -152.5968 -36.4189 -98.5735 22.2479 138.4259 102.6995 -15.4733 -134.6785 -72.0307 169.7966 50.5913 7.9275 -172.8106 -177.347 1.9149 -177.1071 2.8629 -4.8869 175.0831 -38.5758 144.4586 149.402 -27.5636 177.2819 57.4746 -60.585 -63.8714 176.3213 58.2617 58.3461 -61.4612 -179.5208 -60.1568 60.5703 -179.6906 179.2163 -60.0567 59.6825 59.4079 -179.8651 -60.1259 -174.7043 -55.3369 66.505 -57.587 61.7804 -176.3776 62.3821 -178.2505 -56.4085 176.3437 55.569 -63.986 59.5466 -61.2282 179.2168 -60.0522 179.173 59.618 -112.1088 67.922 7.3515 -172.6177 125.0491 -54.9201 -138.1066 33.6895 42.6121 -145.5918 -6.0341 170.8649 -177.5495 -0.6505 -172.9691 4.4511 -0.5676 176.8526 178.0929 -2.6504 1.0097 -179.7337 -179.3598 1.4798 3.3056 -175.8548 -0.1346 179.6114 -179.3905 0.3555 179.7183 -0.0277 -1.1178 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 263.61499999999984 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 1 Cl 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5.147114 3.161431 5.771936 1.551699 2.580082 2.528758 0.000000 7.487592 3.222684 6.291663 3.084887 6.075306 1.549486 2.560351 2.536390 2.531209 0.000000 6.781961 3.676522 2.470478 1.476794 2.466320 3.437352 2.554423 4.747658 3.345461 4.127447 0.000000 5.248500 1.273352 4.286316 1.390494 3.095126 3.480757 2.481607 4.714376 4.285205 3.414340 2.500745 0.000000 4.121176 2.412026 4.387106 2.493877 2.509601 4.838770 3.861947 6.167446 5.372115 4.691726 2.877901 1.514034 0.000000 7.047468 4.343406 1.262562 2.490041 1.396430 4.697191 3.489231 5.811802 4.710424 5.487041 1.533853 3.169542 3.153031 0.000000 4.638092 3.652993 3.663368 3.129051 1.424004 5.688676 4.543227 6.993016 6.014264 5.827396 2.915676 2.618728 1.428685 2.530754 0.000000 2.789891 2.835078 5.782555 3.666974 3.781428 5.666831 4.920938 7.001321 6.251472 5.142854 4.154323 2.475469 1.420175 4.540520 2.452013 0.000000 4.096965 4.779654 4.686364 4.526438 2.429432 7.052503 5.956077 8.389603 7.315788 7.070876 4.209894 3.889034 2.462768 3.696537 1.422188 2.813147 0.000000 1.819970 4.185804 6.448699 4.891229 4.239865 7.012793 6.227538 8.375732 7.483835 6.502580 5.115902 3.781631 2.448099 5.250729 2.818138 1.400358 2.421119 0.000000 2.792584 5.010233 6.009084 5.262506 3.734109 7.637947 6.686555 9.012585 7.975867 7.373610 5.164031 4.357589 2.855746 4.932078 2.464343 2.451933 1.405477 1.410963 0.000000 7.625760 2.373926 4.690032 2.087098 4.644272 2.180314 1.104474 2.671882 3.518430 2.791029 3.398550 2.520672 3.994814 4.101953 4.795681 4.929300 6.173968 6.263029 6.812401 0.000000 8.498660 3.746950 3.503982 2.105282 4.290079 2.195423 1.107914 2.714926 2.804929 3.515855 2.653800 3.279759 4.500803 3.277043 4.887808 5.711748 6.304697 6.938160 7.212789 1.795507 0.000000 9.533086 4.332468 6.568113 4.132043 6.955255 2.208256 2.735532 1.105961 3.505513 2.789820 5.237116 4.715477 6.224681 6.181174 7.130906 6.978144 8.513163 8.369462 9.071990 2.443259 3.074190 0.000000 10.283483 5.232365 5.811719 4.167736 6.761681 2.213141 2.744338 1.107051 2.790003 3.514003 4.820929 5.189154 6.596686 5.702084 7.232700 7.587006 8.651094 8.925650 9.419246 3.030910 2.497503 1.791606 0.000000 10.201219 5.395684 7.075317 4.748189 7.677377 2.196898 3.474983 1.105442 2.768276 2.782331 5.545434 5.553068 6.974528 6.724566 7.864146 7.701896 9.235785 9.077115 9.788268 3.697160 3.737672 1.786703 1.787557 0.000000 9.453852 5.540380 6.214977 4.189850 6.845901 2.191555 3.535094 2.745436 1.105933 2.789769 4.405638 5.203784 6.294629 5.797410 7.017113 7.044353 8.283519 8.279109 8.857982 4.347603 3.792233 3.767757 3.100304 2.522297 0.000000 9.480055 5.360358 4.679231 3.475130 5.742354 2.215073 2.816399 2.807338 1.107559 3.511967 3.377963 4.773839 5.816834 4.513743 6.238769 6.861565 7.558299 8.049034 8.379809 3.810497 2.587180 3.829759 2.612665 3.154440 1.785819 0.000000 8.054322 4.629341 4.900544 2.930406 5.278310 2.212427 2.902936 3.508085 1.105688 2.766161 2.836585 3.968403 4.807214 4.308805 5.402455 5.627242 6.610641 6.766239 7.221997 3.902184 3.250055 4.379843 3.828267 3.775376 1.779604 1.797531 0.000000 8.213955 4.266785 7.202333 4.122512 7.096829 2.192585 3.523759 2.774722 2.772990 1.106469 5.022047 4.489715 5.697758 6.445880 6.839148 6.043269 8.045952 7.365523 8.288918 3.782259 4.360454 3.127603 3.796937 2.561559 2.573152 3.804013 3.094315 0.000000 7.314681 2.760075 6.681586 3.360810 6.271371 2.204317 2.784257 2.803903 3.505437 1.103646 4.647200 3.354521 4.701600 5.846291 5.936593 5.035669 7.157417 6.420364 7.378293 2.561870 3.802536 2.603016 3.825146 3.158339 3.806582 4.380801 3.790209 1.797271 0.000000 6.575110 2.968791 6.066132 2.806117 5.569741 2.204276 2.851228 3.510416 2.783968 1.105311 3.703725 2.950087 3.983486 5.116377 5.150796 4.314941 6.297915 5.619237 6.509970 3.215631 3.854653 3.814554 4.381038 3.797954 3.156496 3.802287 2.560203 1.789291 1.779451 0.000000 7.804556 4.434851 2.562297 2.109962 3.360143 3.185157 2.593896 4.362549 2.722638 4.168705 1.097250 3.386550 3.952882 2.131736 3.985586 5.190331 5.242801 6.175764 6.223102 3.618796 2.400441 5.035033 4.273641 5.085397 3.767695 2.489321 2.341495 4.921953 4.846831 3.920801 0.000000 6.189381 3.968982 3.205414 2.131816 2.718336 3.963941 3.367456 5.417585 3.682669 4.340051 1.106984 2.758953 2.720606 2.176923 2.775704 3.776729 3.863410 4.604074 4.666384 4.191051 3.656327 5.947822 5.621391 6.089613 4.620659 3.896462 2.873439 5.147753 4.940261 3.662146 1.788889 0.000000 6.550977 5.058920 2.489245 3.992286 1.025327 6.475866 5.120007 7.567029 6.676708 7.055027 3.384971 4.020826 3.362670 2.046825 2.103613 4.519523 2.621765 4.761947 4.005614 5.423491 5.003623 7.749306 7.499220 8.539072 7.762666 6.547512 6.218075 8.086513 7.212182 6.583419 4.159816 3.660770 0.000000 2.939819 2.525749 6.487083 3.863833 4.663481 5.433649 4.898030 6.698835 6.155067 4.648253 4.625672 2.609385 2.162386 5.248120 3.433893 1.093344 3.905294 2.179731 3.446978 4.792366 5.828582 6.595613 7.414270 7.311130 6.835687 6.896624 5.611098 5.471356 4.416476 3.850026 5.575170 4.293627 5.461124 0.000000 4.958084 5.735478 4.665254 5.244816 2.628705 7.802273 6.643447 9.109310 7.963281 7.965236 4.709363 4.786388 3.453174 3.902747 2.179472 3.909173 1.096027 3.415944 2.165594 6.912198 6.840866 9.274184 9.265049 9.984447 8.960013 8.081325 7.256550 8.944362 8.098380 7.220608 5.654279 4.411118 2.423659 5.001228 0.000000 2.927376 6.065485 6.850639 6.343945 4.606193 8.719761 7.774738 10.103763 9.014322 8.430154 6.168523 5.449608 3.949273 5.846867 3.456730 3.441962 2.177413 2.182597 1.093537 7.898554 8.278110 10.163225 10.505467 10.871477 9.882773 9.407486 8.222919 9.321332 8.433170 7.539174 7.205822 5.623210 4.712894 4.351525 2.502342 0.000000 0.5306010 0.2016542 0.1571225 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= 222 222 223 223 223 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 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= 11628 NPrTT= 58419 LenC2= 10264 LenP2D= 33133. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 5.67D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 222 222 223 223 223 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1262.12920184006 -1261.86661514715 0.262586692917 -1262.32912753753 -0.462512390379 -1262.50436325943 -0.175235721904 -1262.57484289073 -0.070479631299 -1262.58543400975 -0.010591119025 -1262.58721314688 -0.001779137124 -1262.58755602270 -0.000342875820 -1262.58759728562 -0.000041262927 -1262.58759962653 -0.000002340903 -1262.58784190332 -0.000242276793 -1262.58784204528 -0.000000141962 -1262.58784222251 -0.000000177227 -1262.58784254839 -0.000000325878 -1262.58784264240 -0.000000094015 -1262.58784264437 -0.000000001970 -1262.58784264466 -0.000000000287 -1262.58784264471 -0.000000000048 -1262.58784264474 -0.000000000030 -1262.58784264 19 1.258584206551e+03 -6.129054336843e+03 2.024987124323e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777336. IVT= 182878 IEndB= 182878 NGot= 402653184 MDV= 37200401 LenX= 37200401 LenY= 37146136 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.94595362e-01 5.74238461e-01 8.61162006e-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 17 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.027553727 -0.035355878 0.006631021 0.015295280 -0.043832174 -0.034605587 0.018702414 0.044126737 -0.013485939 0.003447814 -0.016537609 -0.002073656 -0.006241232 -0.008337612 -0.005181724 -0.004082181 -0.010055931 0.006643936 0.010017727 -0.001724359 -0.010779751 -0.002613664 0.005928894 -0.004438523 0.006643784 -0.002000892 0.003234555 0.005653347 -0.007513856 0.002234796 -0.012776682 0.001538638 0.002622632 -0.004601320 0.034078087 0.022737441 0.005787868 0.000972472 0.005714159 -0.007809138 -0.010782614 0.019166127 -0.004500755 0.013395381 0.003338150 -0.002080921 -0.006249442 0.001844765 -0.008893329 0.000684965 0.002961717 0.025220722 0.015996555 -0.004442405 -0.010824453 0.014886943 -0.000799148 -0.001453927 -0.004451083 -0.003502550 0.003400714 0.006779624 0.001041499 -0.000206337 -0.002986878 -0.006321145 0.004474772 0.006513766 -0.000989049 0.001910115 -0.003517092 0.004233193 0.004320499 -0.004076276 0.002141712 0.002288419 0.007899338 0.000830740 -0.006384620 0.000911232 0.001814140 0.005731674 -0.003045177 0.004604874 -0.003520718 -0.000688720 -0.004283172 -0.006425166 0.001416118 0.000170928 0.002469483 -0.000840680 -0.001400100 -0.003516392 -0.002302866 0.007338992 -0.000335150 0.005696628 -0.004944459 0.004675119 -0.001461551 -0.002553148 -0.000740605 0.005385189 0.000052221 -0.005479434 -0.000449878 0.000442761 0.044126737 0.011280731 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1262.60846445203 -1262.60847868435 -0.000014232319 -1262.60847824939 0.000000434959 -1262.60847875401 -0.000000504615 -1262.60847879559 -0.000000041584 -1262.60847880057 -0.000000004978 -1262.60847880094 -0.000000000368 -1262.60847880098 -0.000000000041 -1262.60847880101 -0.000000000026 -1262.60847880 9 1.257375954018e+03 -6.066806184036e+03 1.994592236550e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777336. IVT= 182878 IEndB= 182878 NGot= 402653184 MDV= 37200401 LenX= 37200401 LenY= 37146136 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.713088 -18.761847 -18.740521 -14.063257 -14.051984 -10.027610 -10.012181 -9.988252 -9.981926 -9.963398 -9.950476 -9.943388 -9.942217 -9.936961 -9.935824 -9.921949 -9.890111 -9.887073 -9.876998 -9.192072 -7.017940 -7.004063 -7.003681 -0.977027 -0.956229 -0.890980 -0.869078 -0.823897 -0.775148 -0.749626 -0.721215 -0.700153 -0.683805 -0.646274 -0.623019 -0.614654 -0.603627 -0.584710 -0.560806 -0.533081 -0.507873 -0.490129 -0.473284 -0.459973 -0.452699 -0.441138 -0.431453 -0.415229 -0.411250 -0.405762 -0.390011 -0.384403 -0.377755 -0.374975 -0.373520 -0.363843 -0.356389 -0.350403 -0.347661 -0.341666 -0.331686 -0.323280 -0.319644 -0.315715 -0.298155 -0.288514 -0.285251 -0.278655 -0.269848 -0.260174 -0.241611 -0.220508 -0.215376 -0.205969 -0.088363 -0.076208 -0.042100 -0.026808 -0.013896 0.046392 0.062892 0.067074 0.078641 0.084453 0.089233 0.097798 0.107340 0.113882 0.123622 0.125997 0.131555 0.133413 0.136524 0.139017 0.145435 0.149822 0.162712 0.169136 0.172376 0.175410 0.187417 0.190814 0.199950 0.201859 0.206275 0.221242 0.224772 0.229631 0.233799 0.249785 0.253205 0.259766 0.268239 0.270892 0.273381 0.282630 0.284653 0.293993 0.300859 0.307463 0.316441 0.325208 0.330959 0.335976 0.345994 0.350676 0.354987 0.357722 0.362907 0.367763 0.374384 0.379900 0.380464 0.386126 0.390470 0.402485 0.407019 0.411822 0.427575 0.448350 0.452305 0.456335 0.475034 0.476337 0.482211 0.492209 0.499277 0.506642 0.518530 0.523741 0.558115 0.563121 0.584174 0.593702 0.605351 0.612254 0.620619 0.628358 0.639330 0.652142 0.682630 0.691923 0.711561 0.739930 0.752426 0.779751 0.785765 0.790864 0.803418 0.822340 0.833186 0.862557 0.869719 0.880364 0.903393 0.912738 0.923917 0.937037 0.963131 0.976683 0.980253 0.992302 0.996990 1.003409 1.046705 1.051067 1.057956 1.088053 1.098190 1.114678 1.124674 1.132134 1.145667 1.168724 1.175360 1.186039 1.195012 1.212558 1.257457 1.278338 1.293935 1.313749 1.331497 1.389841 1.438638 1.448124 1.544917 1.643856 1.746465 5.866726 5.897930 5.900763 8.805666 22.259053 22.415467 22.480788 22.488638 22.545180 22.568295 22.584510 22.628611 22.637179 22.639937 22.655650 22.669976 22.680376 22.754215 31.474146 31.512812 41.523870 41.579497 217.708603 137.016882 29.117487 29.117192 22.044254 22.046074 15.957129 15.956161 15.955783 15.956102 15.955791 15.953197 15.954707 15.954529 15.953301 15.957708 15.961106 15.956502 15.956542 15.956411 21.398140 20.478980 20.497640 20.497724 2.419776 2.411711 2.106785 2.069980 1.924453 2.343336 1.377175 1.636036 1.900699 1.849801 1.590554 1.336415 1.334232 1.648602 1.682382 1.549184 1.521025 1.408645 1.465949 1.528144 1.382643 1.404623 1.568861 1.462340 1.249637 1.145842 1.043850 1.411691 1.276872 1.646493 1.717996 1.390475 1.797268 1.602219 1.126925 1.581285 1.469179 1.473090 1.189872 1.072338 1.653773 1.417030 1.289864 1.286245 2.388174 2.037228 1.310403 2.212274 1.871581 2.262519 2.241163 1.689010 1.772796 1.999509 2.554589 2.143542 1.369425 1.151200 1.768120 1.700827 1.515003 1.344722 1.189221 1.397089 1.155952 1.186308 1.285914 1.316386 1.601964 1.432704 1.276135 1.440682 1.339888 0.861549 1.188585 1.210812 1.516096 1.859231 1.387333 1.339375 1.280828 1.410772 1.748404 1.455178 1.517193 1.767052 1.902167 1.417940 1.498919 1.479298 1.398681 1.427266 1.571756 1.381258 1.562450 1.598636 1.584939 1.846491 1.807195 1.724664 1.983581 1.689766 1.774514 1.758585 2.039461 1.949825 1.986440 1.970113 1.796236 2.116012 1.063128 2.069254 1.946874 1.991555 2.179745 2.504394 2.091405 2.500901 2.181886 2.078462 2.951208 2.554347 2.006353 1.960669 2.501509 2.029088 2.172122 2.024236 2.666146 2.199102 2.744853 2.360294 2.437011 2.532807 2.229611 2.248804 2.494148 2.998328 2.649648 2.249945 2.468769 2.584206 2.762249 2.538557 2.624008 2.828915 2.637509 2.727123 2.859231 2.635776 2.758757 2.891611 2.836150 2.834066 2.870803 3.071834 2.890230 3.012096 2.919360 3.076634 2.960985 2.792543 2.934815 2.832324 2.785198 3.162762 2.783801 2.697176 2.650657 2.950123 2.693040 2.966628 2.795463 2.829208 2.681596 2.978638 2.631803 2.720328 2.917711 2.800344 3.256438 3.231292 3.512022 3.935565 5.128124 5.218418 16.518288 16.514877 16.579188 34.865202 57.409270 57.407564 57.410783 57.409297 57.403490 57.393543 57.395646 57.398008 57.398984 57.399147 57.398844 57.394879 57.376639 57.383871 80.072923 80.071963 105.845589 105.842479 561.930587 1.257375954018D+03 PT4498S 2017-09-14T04:37:46.000+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 Cl O O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.007087 -0.232546 -0.205672 -0.114286 -0.405475 0.348724 -0.474773 -0.727451 -0.761015 -0.709838 -0.571118 0.173775 0.155903 0.096900 0.371645 -0.310908 -0.417995 -0.200992 -0.193463 0.258132 0.239089 0.221590 0.212387 0.219832 0.226139 0.209600 0.234192 0.208294 0.240618 0.216595 0.288692 0.276138 0.331081 0.289500 0.239458 0.260162 0.00000 -10.02761 -10.01218 -9.98825 -9.98193 -9.96340 -9.95048 -9.94339 -9.94222 -9.93696 -9.93582 -9.92195 -9.89011 -9.88707 -9.87700 -9.19207 -7.01794 -7.00406 -7.00368 -0.97703 -0.95623 -0.89098 -0.86908 -0.82390 -0.77515 -0.74963 -0.72122 -0.70015 -0.68381 -0.64627 -0.62302 -0.61465 -0.60363 -0.58471 -0.56081 -0.53308 -0.50787 -0.49013 -0.47328 -0.45997 -0.45270 -0.44114 -0.43145 -0.41523 -0.41125 -0.40576 -0.39001 -0.38440 -0.37775 -0.37497 -0.37352 -0.36384 -0.35639 -0.35040 -0.34766 -0.34167 -0.33169 -0.32328 -0.31964 -0.31572 -0.29815 -0.28851 -0.28525 -0.27865 -0.26985 -0.26017 -0.24161 -0.22051 -0.21538 -0.20597 -0.08836 -0.07621 -0.04210 -0.02681 -0.01390 0.04639 0.06289 0.06707 0.07864 0.08445 0.08923 0.09780 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5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 0.74384 1.22402 0.97467 1.01022 1.08964 0.92726 1.79542 1.78976 1.80228 0.22782 0.22825 0.22784 0.83077 0.75878 0.91203 0.81516 0.71112 0.97339 1.13252 0.85917 0.97018 0.87819 1.30602 1.03239 1.03730 0.43653 0.28899 0.32682 1.13254 0.85916 0.97708 0.85141 1.21746 1.07107 1.08289 0.39090 0.25341 0.38825 1.15923 0.83102 0.82123 0.70660 0.96652 1.02884 1.07120 0.08774 0.20518 0.24449 1.15915 0.83109 0.82440 0.74457 0.99558 0.99402 1.13182 0.14492 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0.74552 0.66970 0.88221 0.82629 0.83515 -0.01563 -0.04341 0.24850 1.17439 0.81408 0.75584 0.52886 0.95020 0.89708 0.76508 0.15543 -0.05888 0.21937 0.50839 0.23883 0.51353 0.25908 0.51045 0.26924 0.51082 0.27984 0.51018 0.27356 0.51011 0.26982 0.51111 0.28146 0.51417 0.26372 0.51100 0.28498 0.50909 0.25401 0.51182 0.27682 0.51120 0.20945 0.50900 0.21878 0.48807 0.18064 0.50561 0.19838 0.51272 0.24362 0.51057 0.22687 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 Cl O O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.042252 -0.268115 -0.224171 -0.122054 -0.418601 0.320853 -0.423487 -0.709124 -0.734862 -0.695533 -0.543663 0.155087 0.157470 0.123696 0.353664 -0.313449 -0.390294 -0.136774 -0.201451 0.252783 0.227389 0.220312 0.209332 0.216260 0.220070 0.207431 0.222113 0.204017 0.236907 0.211365 0.279348 0.272215 0.331290 0.296013 0.243656 0.262559 0.00000 -1.41810357e-01 6.27119925e-01 8.31732039e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3604 1.5940 2.1141 2.6721 -108.8040 -133.6697 -123.1064 -15.9779 1.5627 -3.4487 13.0560 -11.8097 -1.2463 -15.9779 1.5627 -3.4487 57.5252 20.0149 -10.6872 -13.3691 56.5125 -4.0017 25.3206 29.8651 -2.2002 0.9522 -6095.3983 -2441.2444 -473.9505 -348.9149 -21.6960 -310.2069 -17.0081 -22.7167 -2.4017 -1405.5668 -1147.7064 -451.2035 -3.4943 17.1769 -58.3598 0 -1262.6084788 6.581E-9 4.207E-5 9.70683,-8.7802175,-0.9266125,-11.8791792,1.161837,-2.5640607 C01 [X(C14H17Cl1N2O2)] -0.1418104 0.6271199 0.831732 @ -0.000006772 -0.000022280 -0.000000068 0.000034091 -0.000011055 -0.000024906 -0.000041335 0.000039158 0.000101323 -0.000044514 -0.000001522 -0.000010573 -0.000045006 -0.000070119 0.000060300 -0.000060814 -0.000027796 0.000018330 -0.000010301 0.000043741 -0.000046843 0.000061488 -0.000000433 -0.000053048 0.000059225 0.000006542 0.000036467 0.000066553 -0.000074719 -0.000001778 -0.000074395 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AuxInfo=1/0/N:8,9,10,19,17,16,11,7,18,13,15,14,12,6,1,5,4,3,2/E:(1,2,3)/CRV:4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,18.1,19.1/rA:36ClO1O1NNCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s4s6;s6;s6;s6;s4;s2s4;s12;s3s5s11;s5s13;s13;s15;s1s16;s17s18;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s5;s16;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000178108 EM64L-G09RevD.01 14-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C14H17ClN2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 263.61499999999984 0 1 AuxInfo=1/0/N:8,9,10,19,17,16,11,7,18,13,15,14,12,6,1,5,4,3,2/E:(1,2,3)/CRV:4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,18.1,19.1/rA:36ClO1O1NNCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s4s6;s6;s6;s6;s4;s2s4;s12;s3s5s11;s5s13;s13;s15;s1s16;s17s18;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s5;s16;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5423.inp" -scrdir="/scratch/" chk=000178108-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 000178108 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 35 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 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 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 3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000172 0.000067 0.094301 0.028268 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.023511e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1552.2295066458 232 536 232 74 74 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 0 263.61499999999984 AuxInfo=1/0/N:8,9,10,19,17,16,11,7,18,13,15,14,12,6,1,5,4,3,2/E:(1,2,3)/CRV:4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,18.1,19.1/rA:36ClO1O1NNCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s4s6;s6;s6;s6;s4;s2s4;s12;s3s5s11;s5s13;s13;s15;s1s16;s17s18;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s5;s16;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.354446 0.000000 8.258623 5.374783 0.000000 6.440273 2.332131 3.434934 0.000000 6.059558 4.218769 2.322179 3.041317 0.000000 8.273279 3.613195 5.256865 2.591194 5.564255 0.000000 7.676365 2.806903 4.063181 1.485487 4.275227 1.564102 0.000000 9.606842 4.600060 6.150913 3.875238 6.740381 1.553068 2.492425 0.000000 8.786248 4.755285 5.147114 3.161432 5.771936 1.551698 2.580082 2.528757 0.000000 7.487592 3.222684 6.291662 3.084887 6.075306 1.549487 2.560350 2.536390 2.531209 0.000000 6.781962 3.676521 2.470478 1.476793 2.466320 3.437351 2.554422 4.747657 3.345462 4.127446 0.000000 5.248500 1.273351 4.286316 1.390494 3.095126 3.480757 2.481607 4.714376 4.285206 3.414340 2.500745 0.000000 4.121177 2.412026 4.387105 2.493877 2.509600 4.838771 3.861947 6.167446 5.372115 4.691726 2.877900 1.514034 0.000000 7.047468 4.343405 1.262562 2.490040 1.396431 4.697190 3.489230 5.811802 4.710424 5.487041 1.533853 3.169542 3.153030 0.000000 4.638092 3.652992 3.663368 3.129051 1.424003 5.688676 4.543227 6.993016 6.014264 5.827396 2.915676 2.618728 1.428685 2.530755 0.000000 2.789891 2.835079 5.782555 3.666974 3.781428 5.666832 4.920939 7.001322 6.251472 5.142854 4.154324 2.475469 1.420176 4.540520 2.452013 0.000000 4.096965 4.779654 4.686365 4.526438 2.429432 7.052504 5.956077 8.389603 7.315789 7.070876 4.209894 3.889034 2.462767 3.696538 1.422188 2.813147 0.000000 1.819971 4.185804 6.448699 4.891229 4.239864 7.012793 6.227538 8.375732 7.483836 6.502580 5.115902 3.781631 2.448100 5.250729 2.818138 1.400358 2.421119 0.000000 2.792584 5.010233 6.009084 5.262506 3.734109 7.637947 6.686555 9.012586 7.975868 7.373611 5.164031 4.357590 2.855747 4.932079 2.464343 2.451933 1.405477 1.410963 0.000000 7.625760 2.373925 4.690031 2.087098 4.644272 2.180314 1.104474 2.671883 3.518430 2.791029 3.398550 2.520671 3.994814 4.101953 4.795680 4.929300 6.173968 6.263029 6.812401 0.000000 8.498660 3.746949 3.503982 2.105282 4.290079 2.195423 1.107915 2.714926 2.804930 3.515855 2.653800 3.279759 4.500803 3.277042 4.887807 5.711748 6.304697 6.938160 7.212789 1.795507 0.000000 9.533086 4.332467 6.568113 4.132043 6.955255 2.208256 2.735532 1.105961 3.505512 2.789819 5.237116 4.715477 6.224681 6.181173 7.130906 6.978145 8.513163 8.369462 9.071990 2.443259 3.074190 0.000000 10.283484 5.232365 5.811719 4.167737 6.761681 2.213141 2.744338 1.107051 2.790003 3.514003 4.820929 5.189154 6.596686 5.702084 7.232700 7.587007 8.651094 8.925650 9.419246 3.030910 2.497504 1.791606 0.000000 10.201220 5.395685 7.075317 4.748189 7.677377 2.196899 3.474983 1.105443 2.768276 2.782331 5.545434 5.553068 6.974529 6.724566 7.864146 7.701896 9.235785 9.077116 9.788268 3.697161 3.737673 1.786702 1.787556 0.000000 9.453852 5.540380 6.214977 4.189850 6.845902 2.191554 3.535094 2.745435 1.105933 2.789770 4.405638 5.203784 6.294629 5.797410 7.017113 7.044354 8.283519 8.279109 8.857983 4.347603 3.792234 3.767756 3.100304 2.522297 0.000000 9.480056 5.360357 4.679231 3.475130 5.742354 2.215073 2.816398 2.807337 1.107559 3.511967 3.377963 4.773839 5.816834 4.513743 6.238769 6.861565 7.558299 8.049034 8.379809 3.810497 2.587180 3.829759 2.612665 3.154440 1.785819 0.000000 8.054323 4.629341 4.900543 2.930406 5.278310 2.212427 2.902935 3.508085 1.105689 2.766162 2.836585 3.968403 4.807213 4.308804 5.402455 5.627243 6.610641 6.766239 7.221997 3.902184 3.250055 4.379843 3.828266 3.775376 1.779605 1.797531 0.000000 8.213955 4.266785 7.202333 4.122512 7.096829 2.192585 3.523758 2.774721 2.772989 1.106470 5.022046 4.489715 5.697758 6.445880 6.839148 6.043270 8.045952 7.365524 8.288918 3.782258 4.360454 3.127602 3.796936 2.561559 2.573152 3.804013 3.094315 0.000000 7.314682 2.760076 6.681586 3.360810 6.271371 2.204317 2.784257 2.803903 3.505437 1.103645 4.647200 3.354522 4.701601 5.846291 5.936594 5.035669 7.157418 6.420364 7.378293 2.561870 3.802536 2.603016 3.825146 3.158339 3.806582 4.380801 3.790209 1.797271 0.000000 6.575110 2.968791 6.066132 2.806117 5.569741 2.204277 2.851228 3.510416 2.783968 1.105312 3.703725 2.950087 3.983486 5.116377 5.150796 4.314942 6.297915 5.619237 6.509970 3.215631 3.854653 3.814554 4.381038 3.797955 3.156497 3.802287 2.560203 1.789291 1.779451 0.000000 7.804556 4.434850 2.562297 2.109962 3.360143 3.185156 2.593895 4.362548 2.722638 4.168705 1.097250 3.386549 3.952881 2.131736 3.985587 5.190332 5.242802 6.175764 6.223103 3.618796 2.400440 5.035032 4.273640 5.085397 3.767694 2.489320 2.341494 4.921952 4.846830 3.920801 0.000000 6.189382 3.968982 3.205414 2.131816 2.718336 3.963941 3.367455 5.417585 3.682670 4.340051 1.106985 2.758953 2.720606 2.176922 2.775705 3.776729 3.863411 4.604074 4.666384 4.191051 3.656327 5.947822 5.621391 6.089614 4.620659 3.896461 2.873439 5.147753 4.940262 3.662146 1.788890 0.000000 6.550977 5.058920 2.489245 3.992286 1.025327 6.475867 5.120007 7.567029 6.676709 7.055027 3.384972 4.020826 3.362669 2.046825 2.103613 4.519523 2.621765 4.761947 4.005614 5.423491 5.003623 7.749306 7.499220 8.539073 7.762666 6.547511 6.218075 8.086513 7.212182 6.583419 4.159817 3.660770 0.000000 2.939819 2.525750 6.487083 3.863833 4.663481 5.433649 4.898030 6.698835 6.155068 4.648253 4.625673 2.609385 2.162387 5.248120 3.433892 1.093344 3.905294 2.179731 3.446978 4.792366 5.828582 6.595614 7.414271 7.311131 6.835688 6.896624 5.611098 5.471357 4.416476 3.850026 5.575170 4.293627 5.461124 0.000000 4.958085 5.735477 4.665254 5.244816 2.628705 7.802273 6.643446 9.109310 7.963282 7.965235 4.709363 4.786388 3.453174 3.902747 2.179471 3.909173 1.096027 3.415944 2.165595 6.912198 6.840865 9.274184 9.265049 9.984447 8.960014 8.081324 7.256550 8.944362 8.098381 7.220608 5.654279 4.411118 2.423658 5.001228 0.000000 2.927376 6.065485 6.850639 6.343945 4.606193 8.719761 7.774738 10.103763 9.014323 8.430155 6.168523 5.449609 3.949273 5.846867 3.456730 3.441962 2.177413 2.182597 1.093537 7.898554 8.278110 10.163225 10.505467 10.871478 9.882774 9.407486 8.222919 9.321332 8.433170 7.539175 7.205822 5.623211 4.712894 4.351525 2.502343 0.000000 C14H17ClN2O2 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 0 263.61499999999984 AuxInfo=1/0/N:8,9,10,19,17,16,11,7,18,13,15,14,12,6,1,5,4,3,2/E:(1,2,3)/CRV:4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,18.1,19.1/rA:36ClO1O1NNCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s4s6;s6;s6;s6;s4;s2s4;s12;s3s5s11;s5s13;s13;s15;s1s16;s17s18;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s5;s16;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5306010 0.2016542 0.1571224 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= 11628 NPrTT= 58419 LenC2= 10264 LenP2D= 33133. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 5.67D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 222 222 223 223 223 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1262.16291583767 -1261.69770520036 0.465210637309 -1262.32200160151 -0.624296401153 -1262.53746005634 -0.215458454833 -1262.58659833542 -0.049138279082 -1262.60503232444 -0.018433989020 -1262.60779223300 -0.002759908557 -1262.60823594255 -0.000443709552 -1262.60830884498 -0.000072902421 -1262.60831338637 -0.000004541393 -1262.60841085642 -0.000097470054 -1262.60840978400 0.000001072426 -1262.60841128667 -0.000001502670 -1262.60841141587 -0.000000129200 -1262.60841155431 -0.000000138442 -1262.60841156082 -0.000000006513 -1262.60841156106 -0.000000000238 -1262.60841156113 -0.000000000073 -1262.60841156113 0.000000000006 -1262.60841156 19 1.257376113795e+03 -6.066806299716e+03 1.994592267714e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=371777720. IVT= 183262 IEndB= 183262 NGot= 402653184 MDV= 37200017 LenX= 37200017 LenY= 37145752 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= 27028 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= 402652588 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=371605148. 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= 27028 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= 1.17D-14 1.00D-09 XBig12= 4.43D+02 1.21D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.17D-14 1.00D-09 XBig12= 1.37D+02 1.52D+00. 108 vectors produced by pass 2 Test12= 1.17D-14 1.00D-09 XBig12= 5.56D-01 1.32D-01. 108 vectors produced by pass 3 Test12= 1.17D-14 1.00D-09 XBig12= 5.42D-04 2.33D-03. 74 vectors produced by pass 4 Test12= 1.17D-14 1.00D-09 XBig12= 7.84D-08 2.22D-05. 8 vectors produced by pass 5 Test12= 1.17D-14 1.00D-09 XBig12= 5.82D-12 2.65D-07. 2 vectors produced by pass 6 Test12= 1.17D-14 1.00D-09 XBig12= 1.76D-15 6.02D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 516 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 185.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 250.314 22.184 195.544 -5.801 3.737 109.799 418.151 73.059 402.597 -13.838 24.701 192.292 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5821.900S 2017-09-14T05:58:24.000+02:00 -100.71311 -18.76185 -18.74052 -14.06326 -14.05198 -10.02761 -10.01218 -9.98825 -9.98192 -9.96340 -9.95048 -9.94338 -9.94221 -9.93696 -9.93582 -9.92194 -9.89010 -9.88706 -9.87698 -9.19209 -7.01796 -7.00408 -7.00370 -0.97703 -0.95623 -0.89098 -0.86907 -0.82390 -0.77515 -0.74962 -0.72122 -0.70015 -0.68381 -0.64627 -0.62302 -0.61465 -0.60363 -0.58471 -0.56081 -0.53308 -0.50787 -0.49013 -0.47328 -0.45997 -0.45270 -0.44114 -0.43145 -0.41523 -0.41125 -0.40576 -0.39001 -0.38440 -0.37775 -0.37497 -0.37351 -0.36384 -0.35639 -0.35040 -0.34766 -0.34166 -0.33168 -0.32328 -0.31965 -0.31572 -0.29816 -0.28852 -0.28525 -0.27865 -0.26985 -0.26018 -0.24161 -0.22051 -0.21537 -0.20597 -0.08836 -0.07621 -0.04209 -0.02681 -0.01389 0.04639 0.06290 0.06707 0.07866 0.08446 0.08924 0.09783 0.10735 0.11390 0.12363 0.12601 0.13156 0.13342 0.13652 0.13903 0.14544 0.14982 0.16272 0.16914 0.17238 0.17542 0.18742 0.19082 0.19995 0.20187 0.20628 0.22125 0.22478 0.22964 0.23380 0.24980 0.25328 0.25977 0.26828 0.27092 0.27338 0.28264 0.28466 0.29400 0.30086 0.30746 0.31644 0.32522 0.33097 0.33600 0.34600 0.35069 0.35500 0.35774 0.36293 0.36780 0.37438 0.37992 0.38047 0.38613 0.39050 0.40249 0.40703 0.41182 0.42759 0.44835 0.45232 0.45634 0.47504 0.47633 0.48222 0.49222 0.49931 0.50665 0.51856 0.52377 0.55817 0.56311 0.58412 0.59372 0.60537 0.61225 0.62060 0.62840 0.63934 0.65214 0.68260 0.69192 0.71154 0.73993 0.75244 0.77974 0.78577 0.79087 0.80341 0.82234 0.83319 0.86259 0.86973 0.88037 0.90340 0.91275 0.92392 0.93706 0.96314 0.97669 0.98028 0.99229 0.99700 1.00342 1.04670 1.05106 1.05795 1.08807 1.09819 1.11469 1.12468 1.13213 1.14568 1.16872 1.17535 1.18603 1.19501 1.21256 1.25749 1.27833 1.29394 1.31376 1.33150 1.38986 1.43867 1.44814 1.54493 1.64387 1.74647 5.86664 5.89790 5.90075 8.80562 22.25906 22.41547 22.48080 22.48864 22.54519 22.56830 22.58451 22.62862 22.63719 22.63995 22.65566 22.66998 22.68039 22.75422 31.47414 31.51282 41.52387 41.57950 217.70858 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 Cl O O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.042280 -0.268163 -0.224224 -0.122055 -0.418764 0.321825 -0.423735 -0.709454 -0.735023 -0.695744 -0.543876 0.155326 0.157270 0.123917 0.354051 -0.313571 -0.390400 -0.136791 -0.201427 0.252787 0.227364 0.220328 0.209339 0.216285 0.220066 0.207404 0.222108 0.204021 0.236888 0.211343 0.279378 0.272275 0.331313 0.296017 0.243666 0.262538 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl O O N N C C C C C C C C C C C C C C -0.042280 -0.268163 -0.224224 -0.122055 -0.087451 0.321825 0.056416 -0.063502 -0.085446 -0.043493 0.007776 0.155326 0.157270 0.123917 0.354051 -0.017554 -0.146734 -0.136791 0.061112 0.00000 -8.08466725e-02 6.34825213e-01 8.34106675e-01 2.50314457e+02 2.21836069e+01 1.95544070e+02 -5.80104970e+00 3.73748765e+00 1.09799215e+02 -15.7283 -6.7397 -0.0022 -0.0021 -0.0015 6.6746 14.6630 32.3227 60.0253 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 6.0755 32.3154 60.0165 79.5737 94.3983 134.6023 153.2023 159.8399 173.8280 197.6825 230.2853 242.1732 267.0202 276.2424 298.5542 299.4129 334.1767 340.7432 355.3595 365.6042 374.2330 396.8442 421.4034 444.5736 456.0312 493.0011 514.4955 534.2069 568.9454 594.6188 658.7601 665.3463 688.2493 716.9228 731.7184 754.9773 773.6679 817.3759 847.7030 872.1618 893.7072 906.8586 910.1230 926.6371 930.6093 939.3017 949.9892 950.4467 983.6061 1022.8163 1039.0559 1083.5649 1110.8745 1136.9692 1147.3168 1213.7314 1215.5935 1237.7110 1246.5818 1253.5922 1259.1728 1293.1405 1329.6416 1337.4227 1355.0334 1361.6547 1373.7846 1377.9204 1386.6678 1404.0248 1407.7139 1440.2078 1441.9033 1454.2875 1462.2845 1466.4086 1468.8165 1470.0702 1480.7532 1487.3150 1499.4511 1560.6783 1578.4988 1605.1015 1640.1342 2964.4672 2969.3609 2977.9408 2988.9456 2997.5756 3058.2089 3061.7376 3065.5217 3068.3342 3069.9662 3075.8170 3090.5124 3136.4119 3137.5509 3174.1569 3175.7906 3504.8876 2.7690 5.3620 8.3759 5.2901 5.0317 5.1883 5.7461 5.2633 7.2874 1.0646 2.4811 1.3006 2.3860 3.2980 2.3868 1.8922 4.6140 3.9061 4.7320 2.6329 2.7196 3.3146 2.1103 2.1537 5.2677 4.4778 3.9022 3.1354 3.3348 4.9490 3.2552 5.4224 2.3337 4.5835 3.7224 4.7015 5.2048 1.5584 4.5990 2.7878 2.1139 2.7098 1.7672 1.7600 1.5482 1.2192 1.5724 1.8488 2.4129 1.4279 1.5781 2.0133 3.0373 1.8873 1.5610 2.3197 2.2538 2.5828 2.3522 2.9675 1.5167 2.1327 1.3161 2.9357 2.5105 1.2896 1.2209 1.2100 5.4873 1.4119 1.6489 1.2758 1.9889 1.0558 1.0553 1.1741 1.1544 2.1918 1.0675 1.0635 1.0609 7.0133 7.9710 6.9837 5.5666 1.0356 1.0357 1.0371 1.0607 1.0689 1.0995 1.0999 1.0995 1.1001 1.0998 1.0986 1.0993 1.0900 1.0944 1.0935 1.0953 1.0758 0.0001 0.0033 0.0178 0.0197 0.0264 0.0554 0.0795 0.0792 0.1297 0.0245 0.0775 0.0449 0.1002 0.1483 0.1253 0.0999 0.3036 0.2672 0.3521 0.2074 0.2244 0.3076 0.2208 0.2508 0.6454 0.6412 0.6086 0.5272 0.6360 1.0310 0.8323 1.4143 0.6513 1.3880 1.1742 1.5789 1.8355 0.6135 1.9472 1.2494 0.9948 1.3130 0.8624 0.8904 0.7900 0.6338 0.8361 0.9840 1.3754 0.8801 1.0039 1.3927 2.2084 1.4374 1.2106 2.0134 1.9622 2.3312 2.1536 2.7476 1.4168 2.1012 1.3709 3.0938 2.7159 1.4088 1.3576 1.3535 6.2166 1.6399 1.9252 1.5591 2.4363 1.3156 1.3295 1.4875 1.4673 2.7908 1.3791 1.3861 1.4054 10.0646 11.7018 10.6008 8.8226 5.3620 5.3803 5.4190 5.5832 5.6587 6.0585 6.0749 6.0878 6.1024 6.1068 6.1237 6.1862 6.3175 6.3479 6.4911 6.5086 7.7861 0.0217 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