Gaussian 09 GINC-KIMIK2023 CBGUSER 000209583 EM64L-G09RevD.01 12-Nov-2017 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 212.16259999999988 0 1 AuxInfo=1/0/N:11,12,15,16,17,13,14,5,6,7,9,10,4,8,2,3,1/E:(1,2)(3,4)(6,7)(11,12)/CRV:5.3,6.3,7.3,11.3,12.3,14.3/rA:41ONNCCCCC3C3C3CCC3C3CCC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2s4;s3s4;s2;s3;s8;s8;s7;s7;s9;s10;s9;s10;s13s14;s4;s5;s5;s6;s6;s7;s2;s3;s11;s11;s11;s12;s12;s12;s1;s13;s14;s15;s15;s15;s16;s16;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17089.inp" -scrdir="/scratch/" chk=000209583.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 000209583 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 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 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 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 1.0078250 1.0078250 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 15 15 16 16 16 17 4 32 5 7 24 6 8 25 5 6 18 19 20 21 22 11 12 23 9 10 13 15 14 16 26 27 28 29 30 31 17 33 17 34 35 36 37 38 39 40 41 1.4306 0.9808 1.4875 1.4953 1.0243 1.486 1.4447 1.0244 1.5444 1.5429 1.1195 1.1171 1.1145 1.1201 1.1158 1.5346 1.5387 1.1227 1.419 1.417 1.4011 1.494 1.4021 1.4962 1.0947 1.0947 1.0987 1.0939 1.096 1.0943 1.3957 1.0889 1.3943 1.0885 1.1027 1.0959 1.1041 1.1065 1.0999 1.0988 1.0884 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 7 6 6 8 1 1 1 5 5 6 2 2 2 4 4 19 3 3 3 4 4 21 2 2 2 11 11 12 3 3 9 8 8 13 8 8 14 7 7 7 26 26 27 7 7 7 29 29 30 9 9 17 10 10 17 9 9 9 35 35 36 10 10 10 38 38 39 13 13 14 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 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 32 7 24 24 8 25 25 5 6 18 6 18 18 4 19 20 19 20 20 4 21 22 21 22 22 11 12 23 12 23 23 9 10 10 13 15 15 14 16 16 26 27 28 27 28 28 29 30 31 30 31 31 17 33 33 17 34 34 35 36 37 36 37 37 38 39 40 39 40 40 14 41 41 111.7873 113.8618 110.055 110.5494 116.242 110.2755 111.8125 108.2435 111.2624 102.0263 115.4361 109.6436 109.3826 108.3346 114.0403 110.2446 110.8386 107.5974 105.5964 118.1003 108.9913 106.5891 107.7636 108.8342 105.9318 107.5838 113.5767 107.2103 110.5994 108.901 108.8301 119.0528 121.2986 119.417 119.4723 121.5151 119.0012 119.6853 121.8251 118.4772 111.0457 112.4041 110.7541 107.5917 107.6217 107.2051 111.8112 110.9002 112.0784 107.0545 107.8382 106.8886 120.8122 119.6181 119.5669 120.6371 119.7345 119.6284 110.4896 112.9889 111.1618 107.6097 106.75 107.5651 112.4075 110.9 112.1901 108.0413 106.3991 106.5886 119.917 119.9997 120.0814 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 32 32 32 7 7 7 24 24 24 5 5 5 24 24 24 8 8 8 25 25 25 6 6 25 25 1 1 1 6 6 6 18 18 18 1 1 1 5 5 5 18 18 18 2 2 2 12 12 12 23 23 23 2 2 2 11 11 11 23 23 23 3 3 10 10 3 3 9 9 8 8 15 15 8 8 8 13 13 13 8 8 16 16 8 8 8 14 14 14 9 9 33 33 10 10 34 34 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 4 4 4 5 5 5 5 5 5 7 7 7 7 7 7 6 6 6 6 6 6 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 9 9 9 9 10 10 10 10 13 13 13 13 15 15 15 15 15 15 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 17 17 5 6 18 4 19 20 4 19 20 11 12 23 11 12 23 4 21 22 4 21 22 9 10 9 10 2 19 20 2 19 20 2 19 20 3 21 22 3 21 22 3 21 22 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 13 15 13 15 14 16 14 16 17 33 17 33 35 36 37 35 36 37 17 34 17 34 38 39 40 38 39 40 14 41 14 41 13 41 13 41 -75.8887 51.957 168.5088 155.4336 -80.6364 37.9377 -79.8108 44.1192 162.6934 -173.2688 63.9801 -56.2745 62.2405 -60.5106 179.2348 72.2544 -51.0807 -164.9986 -56.3359 -179.671 66.4111 68.411 -117.1515 -163.7498 10.6877 -169.5447 64.6281 -50.366 65.0334 -60.7937 -175.7879 -59.0205 175.1523 60.1582 -73.4885 50.4594 164.9041 50.3638 174.3118 -71.2435 174.5543 -61.4978 52.9469 171.1938 -68.2156 51.6765 -64.2402 56.3503 176.2424 55.3079 175.8985 -64.2095 -62.665 177.931 58.5592 176.2602 56.8561 -62.5157 56.6693 -62.7348 177.8935 177.381 -1.3788 2.8371 -175.9226 -176.5237 2.1804 -2.1061 176.5981 -1.5463 179.064 177.2448 -2.1449 53.5957 174.2167 -64.7352 -125.1698 -4.5488 116.4994 0.0587 -179.9301 -178.6888 1.3225 47.9603 -73.1066 167.8278 -133.3204 105.6126 -13.4529 -0.5099 179.9909 178.8801 -0.6191 1.2635 -179.2377 -178.7478 0.751 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 221 246 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 41 41 41 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= 11325 NPrTT= 56374 LenC2= 10281 LenP2D= 33018. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 5.48D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 221 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00240 0.00260 0.00298 0.00354 0.00377 0.00486 0.00546 0.00606 0.00689 0.01005 0.01318 0.01482 0.01548 0.01916 0.01997 0.02094 0.02105 0.02130 0.02148 0.02170 0.02374 0.03280 0.03737 0.04159 0.04379 0.04734 0.04928 0.05437 0.05491 0.05494 0.05503 0.05551 0.05565 0.05687 0.06016 0.07003 0.07211 0.07282 0.07507 0.07820 0.09134 0.09906 0.12065 0.12942 0.13397 0.14963 0.15547 0.15802 0.15955 0.15980 0.15995 0.15997 0.16000 0.16000 0.16003 0.16006 0.16008 0.16029 0.16053 0.16098 0.16457 0.17306 0.17462 0.18290 0.18649 0.20627 0.22075 0.22776 0.23211 0.23561 0.24128 0.24740 0.24878 0.25313 0.27185 0.28519 0.28623 0.29328 0.30543 0.31305 0.31593 0.31797 0.31939 0.32013 0.32229 0.32458 0.32910 0.33081 0.33165 0.33327 0.33610 0.33661 0.33811 0.33833 0.33931 0.34137 0.34176 0.34302 0.34320 0.34405 0.34640 0.34944 0.34992 0.35118 0.37272 0.38591 0.39062 0.40094 0.42778 0.43557 0.43829 0.45274 0.45759 0.46369 0.50305 0.51946 0.66923 RFO step: Lambda=-4.47898957D-07. 1 2 3 0.00233621 0.00000447 0.00000000 0.00000142 0.00000045 0.00000045 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 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 2.79026 1.87755 2.79437 2.81447 1.94797 2.79509 2.68463 1.92910 2.92047 2.93661 2.08741 2.11184 2.08883 2.08141 2.09016 2.91357 2.93644 2.09593 2.71439 2.72217 2.67810 2.87070 2.66878 2.87341 2.08779 2.09450 2.08529 2.08873 2.09026 2.09388 2.66563 2.07310 2.66773 2.07280 2.09030 2.08527 2.09181 2.09657 2.09777 2.08400 2.06907 1.90032 2.03814 1.96040 1.92753 2.21680 1.97828 1.97779 1.91270 1.94764 1.81756 1.99708 1.90025 1.87902 1.94923 1.99466 1.88950 1.89405 1.87183 1.85859 2.01993 1.93939 1.86774 1.87686 1.88948 1.86407 1.89717 1.98970 1.85240 1.94211 1.89071 1.88735 2.14158 2.05389 2.08544 2.06989 2.13899 2.07293 2.08714 2.10617 2.08985 1.93702 1.93352 1.92638 1.87781 1.89950 1.88810 1.94048 1.93777 1.93021 1.88197 1.88921 1.88213 2.13129 2.06249 2.08901 2.11587 2.07370 2.09358 1.93808 1.92129 1.95902 1.88245 1.88162 1.87863 1.96059 1.96023 1.92874 1.87417 1.87198 1.86308 2.07445 2.10366 2.10485 -1.14250 1.08797 3.11007 2.73116 -1.39355 0.67424 -1.29962 0.85886 2.92665 -3.02197 1.08388 -0.99162 0.99319 -1.18415 3.02354 1.02513 -1.12173 3.13253 -1.59157 2.54475 0.51582 0.80682 -2.40780 -2.85954 0.20903 -3.07282 0.99610 -1.00534 1.00776 -1.20651 3.07524 -1.09520 2.97372 0.97228 -1.28313 0.89633 2.90445 0.90120 3.08065 -1.19442 3.01590 -1.08783 0.92029 3.08244 -1.11584 0.97501 -0.99563 1.08928 -3.10306 1.07687 -3.12141 -1.03056 -0.96570 -3.06093 1.13362 -3.11885 1.06910 -1.01954 1.08982 -1.00541 -3.09405 3.13984 0.05544 0.07253 -3.01186 -3.12310 0.01072 -0.05209 3.08173 -0.03963 3.13227 3.04696 -0.06432 0.79673 2.88014 -1.31089 -2.28757 -0.20415 1.88800 -0.00330 -3.13574 -3.13719 0.01355 0.99357 -1.12140 3.08344 -2.15581 2.01241 -0.06594 -0.01505 -3.13427 3.09578 -0.02344 0.03693 -3.12706 -3.11392 0.00528 -0.00008 -0.00002 -0.00005 -0.00004 0.00002 -0.00011 -0.00005 -0.00001 -0.00001 -0.00013 0.00002 0.00003 0.00000 0.00000 0.00002 0.00001 0.00003 -0.00001 0.00002 -0.00011 0.00002 0.00002 0.00000 0.00001 0.00001 0.00002 0.00000 0.00002 0.00000 0.00001 0.00003 0.00001 0.00002 0.00001 0.00003 0.00000 -0.00002 0.00002 0.00001 0.00001 0.00000 -0.00007 0.00002 -0.00001 0.00000 -0.00017 0.00010 0.00005 -0.00003 0.00001 0.00003 0.00002 0.00001 -0.00003 0.00001 -0.00001 0.00001 0.00000 -0.00004 0.00002 -0.00011 0.00002 0.00009 0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00001 -0.00002 0.00001 0.00000 0.00003 -0.00007 0.00005 -0.00001 0.00000 0.00001 -0.00001 -0.00009 0.00009 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00001 -0.00003 0.00001 0.00003 0.00000 0.00001 -0.00001 -0.00008 -0.00003 0.00012 0.00006 -0.00003 -0.00005 -0.00004 0.00003 0.00000 -0.00001 0.00004 -0.00002 0.00001 0.00002 -0.00002 -0.00001 0.00000 -0.00002 -0.00002 -0.00002 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00006 -0.00001 -0.00005 -0.00002 0.00003 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-0.00027 -0.00200 -0.00178 -0.00171 -0.00169 -0.00147 -0.00140 0.00013 -0.00004 0.00000 -0.00016 -0.00028 -0.00018 -0.00008 -0.00015 -0.00005 0.00005 0.00008 -0.00014 0.00009 -0.00013 -0.00017 0.00005 0.00000 0.00022 -0.00027 -0.00004 -0.00033 -0.00043 -0.00006 0.00006 -0.00013 -0.00005 0.00013 -0.00031 0.00005 0.00001 0.00000 0.00011 0.00003 0.00015 0.00009 -0.00004 0.00003 -0.00011 0.00008 0.00007 -0.00004 -0.00006 0.00003 0.00005 0.00000 0.00008 0.00002 0.00002 0.00004 0.00000 0.00011 0.00003 0.00002 0.00002 -0.00006 0.00000 0.00000 0.00001 0.00002 -0.00012 0.00038 0.00019 0.00022 -0.00072 0.00025 0.00022 -0.00016 0.00049 0.00020 -0.00007 0.00003 -0.00049 0.00021 0.00003 0.00008 -0.00009 -0.00034 0.00008 0.00014 -0.00008 0.00034 -0.00004 -0.00032 -0.00007 0.00011 0.00001 0.00000 -0.00017 0.00019 -0.00012 -0.00035 0.00025 0.00015 0.00003 -0.00033 0.00026 -0.00015 -0.00030 0.00046 0.00008 -0.00022 0.00014 0.00003 0.00007 -0.00010 0.00002 0.00000 -0.00008 -0.00001 0.00006 0.00001 -0.00021 0.00009 0.00012 0.00006 0.00007 -0.00013 -0.00051 -0.00002 0.00050 0.00026 -0.00019 -0.00003 -0.00029 0.00015 0.00013 -0.00010 0.00022 -0.00010 0.00010 0.00009 -0.00019 -0.00256 -0.00240 -0.00264 -0.00139 -0.00132 -0.00115 -0.00053 -0.00046 -0.00028 0.00005 0.00017 0.00032 -0.00079 -0.00066 -0.00052 -0.00310 -0.00309 -0.00316 -0.00264 -0.00263 -0.00270 0.00200 0.00277 0.00155 0.00233 -0.00173 -0.00185 -0.00172 -0.00221 -0.00233 -0.00220 -0.00156 -0.00168 -0.00155 0.00127 0.00124 0.00098 0.00142 0.00138 0.00112 0.00106 0.00103 0.00076 0.00142 0.00137 0.00118 0.00139 0.00134 0.00116 0.00127 0.00121 0.00103 0.00117 0.00118 0.00121 0.00115 0.00115 0.00119 0.00109 0.00110 0.00113 0.00121 0.00182 0.00042 0.00103 -0.00107 -0.00072 -0.00034 0.00001 -0.00021 -0.00007 -0.00082 -0.00067 -0.00256 -0.00258 -0.00231 -0.00195 -0.00197 -0.00169 0.00006 -0.00010 -0.00028 -0.00044 0.00136 0.00159 0.00153 0.00171 0.00195 0.00188 -0.00006 -0.00021 -0.00021 -0.00036 0.00014 0.00029 0.00030 0.00046 2.79000 1.87751 2.79404 2.81403 1.94791 2.79515 2.68450 1.92905 2.92060 2.93630 2.08746 2.11185 2.08883 2.08151 2.09019 2.91372 2.93653 2.09589 2.71443 2.72206 2.67819 2.87077 2.66874 2.87335 2.08781 2.09456 2.08529 2.08882 2.09028 2.09390 2.66568 2.07310 2.66784 2.07283 2.09032 2.08529 2.09175 2.09656 2.09776 2.08401 2.06909 1.90020 2.03852 1.96060 1.92775 2.21608 1.97853 1.97801 1.91255 1.94813 1.81776 1.99702 1.90029 1.87853 1.94944 1.99469 1.88958 1.89396 1.87149 1.85867 2.02007 1.93931 1.86808 1.87682 1.88916 1.86401 1.89728 1.98971 1.85240 1.94195 1.89090 1.88724 2.14123 2.05414 2.08559 2.06992 2.13866 2.07319 2.08698 2.10587 2.09031 1.93710 1.93329 1.92652 1.87784 1.89957 1.88799 1.94050 1.93777 1.93013 1.88195 1.88927 1.88214 2.13108 2.06258 2.08913 2.11593 2.07376 2.09346 1.93757 1.92127 1.95952 1.88270 1.88144 1.87860 1.96030 1.96038 1.92887 1.87407 1.87220 1.86298 2.07455 2.10375 2.10467 -1.14507 1.08557 3.10744 2.72976 -1.39487 0.67310 -1.30015 0.85840 2.92637 -3.02192 1.08405 -0.99130 0.99240 -1.18481 3.02302 1.02204 -1.12481 3.12936 -1.59421 2.54212 0.51311 0.80882 -2.40502 -2.85799 0.21136 -3.07455 0.99424 -1.00706 1.00556 -1.20884 3.07304 -1.09675 2.97204 0.97073 -1.28185 0.89757 2.90543 0.90261 3.08204 -1.19330 3.01696 -1.08680 0.92105 3.08386 -1.11447 0.97620 -0.99423 1.09062 -3.10190 1.07814 -3.12020 -1.02953 -0.96452 -3.05975 1.13483 -3.11770 1.07025 -1.01835 1.09091 -1.00431 -3.09292 3.14105 0.05726 0.07296 -3.01083 -3.12417 0.01001 -0.05243 3.08174 -0.03984 3.13221 3.04615 -0.06499 0.79417 2.87756 -1.31319 -2.28952 -0.20612 1.88631 -0.00324 -3.13584 -3.13748 0.01311 0.99492 -1.11980 3.08497 -2.15410 2.01436 -0.06406 -0.01511 -3.13448 3.09557 -0.02380 0.03706 -3.12676 -3.11362 0.00574 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000173 0.000033 0.007782 0.002337 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.535540e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 15 15 16 16 16 17 4 32 5 7 24 6 8 25 5 6 18 19 20 21 22 11 12 23 9 10 13 15 14 16 26 27 28 29 30 31 17 33 17 34 35 36 37 38 39 40 41 1.4765 0.9936 1.4787 1.4894 1.0308 1.4791 1.4206 1.0208 1.5454 1.554 1.1046 1.1175 1.1054 1.1014 1.1061 1.5418 1.5539 1.1091 1.4364 1.4405 1.4172 1.5191 1.4123 1.5205 1.1048 1.1084 1.1035 1.1053 1.1061 1.108 1.4106 1.097 1.4117 1.0969 1.1061 1.1035 1.1069 1.1095 1.1101 1.1028 1.0949 -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 = -0.0001|-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 = -0.0001|-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 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 5 5 7 6 6 8 1 1 1 5 5 6 2 2 2 4 4 19 3 3 3 4 4 21 2 2 2 11 11 12 3 3 9 8 8 13 8 8 14 7 7 7 26 26 27 7 7 7 29 29 30 9 9 17 10 10 17 9 9 9 35 35 36 10 10 10 38 38 39 13 13 14 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 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 32 7 24 24 8 25 25 5 6 18 6 18 18 4 19 20 19 20 20 4 21 22 21 22 22 11 12 23 12 23 23 9 10 10 13 15 15 14 16 16 26 27 28 27 28 28 29 30 31 30 31 31 17 33 33 17 34 34 35 36 37 36 37 37 38 39 40 39 40 40 14 41 41 108.8802 116.7769 112.3229 110.4392 127.0133 113.3469 113.3193 109.5898 111.5915 104.1385 114.4245 108.8765 107.6599 111.6828 114.2856 108.2602 108.5212 107.248 106.4896 115.7334 111.1187 107.0135 107.5363 108.2593 106.8036 108.7 114.0014 106.1349 111.2748 108.3297 108.1374 122.7034 117.679 119.4868 118.5957 122.555 118.7702 119.5841 120.6746 119.7398 110.9832 110.7824 110.3737 107.5907 108.8332 108.18 111.1814 111.0259 110.5928 107.8287 108.2436 107.8383 122.1138 118.1722 119.6914 121.2304 118.814 119.9535 111.0438 110.0818 112.2436 107.8562 107.8091 107.6374 112.3338 112.3129 110.5087 107.382 107.2563 106.7464 118.8572 120.531 120.5992 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 32 32 32 7 7 7 24 24 24 5 5 5 24 24 24 8 8 8 25 25 25 6 6 25 25 1 1 1 6 6 6 18 18 18 1 1 1 5 5 5 18 18 18 2 2 2 12 12 12 23 23 23 2 2 2 11 11 11 23 23 23 3 3 10 10 3 3 9 9 8 8 15 15 8 8 8 13 13 13 8 8 16 16 8 8 8 14 14 14 9 9 33 33 10 10 34 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 4 4 4 5 5 5 5 5 5 7 7 7 7 7 7 6 6 6 6 6 6 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 9 9 9 9 10 10 10 10 13 13 13 13 15 15 15 15 15 15 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 17 5 6 18 4 19 20 4 19 20 11 12 23 11 12 23 4 21 22 4 21 22 9 10 9 10 2 19 20 2 19 20 2 19 20 3 21 22 3 21 22 3 21 22 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 13 15 13 15 14 16 14 16 17 33 17 33 35 36 37 35 36 37 17 34 17 34 38 39 40 38 39 40 14 41 14 41 13 41 13 -65.4606 62.3361 178.1941 156.4837 -79.8445 38.6314 -74.4628 49.209 167.6849 -173.146 62.1016 -56.8156 56.9057 -67.8467 173.2361 58.7359 -64.2703 179.4806 -91.1904 145.8034 29.5543 46.2272 -137.9566 -163.8396 11.9766 -176.0594 57.0722 -57.6016 57.7406 -69.1277 176.1985 -62.7501 170.3815 55.7078 -73.5177 51.3559 166.4125 51.6347 176.5083 -68.435 172.7984 -62.328 52.7287 176.6109 -63.9328 55.8641 -57.0451 62.4111 -177.792 61.7002 -178.8436 -59.0467 -55.3303 -175.3783 64.9514 -178.6972 61.2548 -58.4155 62.4422 -57.6057 -177.276 179.8994 3.1768 4.1559 -172.5667 -178.9402 0.6144 -2.9844 176.5701 -2.2706 179.4661 174.5781 -3.6852 45.649 165.0201 -75.1082 -131.0682 -11.6971 108.1746 -0.1891 -179.6647 -179.7479 0.7766 56.9271 -64.2513 176.6678 -123.519 115.3026 -3.7783 -0.8625 -179.5805 177.3752 -1.3429 2.1157 -179.1671 -178.4147 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 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 0 0 0 0 0 212.16259999999988 AuxInfo=1/0/N:11,12,15,16,17,13,14,5,6,7,9,10,4,8,2,3,1/E:(1,2)(3,4)(6,7)(11,12)/CRV:5.3,6.3,7.3,11.3,12.3,14.3/rA:41ONNCCCCC3C3C3CCC3C3CCC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2s4;s3s4;s2;s3;s8;s8;s7;s7;s9;s10;s9;s10;s13s14;s4;s5;s5;s6;s6;s7;s2;s3;s11;s11;s11;s12;s12;s12;s1;s13;s14;s15;s15;s15;s16;s16;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.696661 0.000000 3.182623 3.656722 0.000000 1.430605 2.458265 2.597824 0.000000 2.411480 1.487463 3.126809 1.544421 0.000000 2.455226 3.070824 1.486009 1.542916 2.610128 0.000000 4.834388 1.495270 5.012082 3.783204 2.499574 4.553836 0.000000 3.193080 4.757227 1.444703 3.253883 3.856217 2.488755 6.032089 0.000000 3.774996 5.893675 2.468136 4.054513 4.995765 3.144407 7.255057 1.418979 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4.278169 3.993914 2.884479 2.474068 3.013406 2.950149 3.735940 5.293452 4.336345 3.629847 7.378638 6.732022 6.646928 4.838247 6.476898 5.790996 0.000000 4.722053 7.576104 4.663410 5.636453 6.406316 5.298239 8.784849 3.441389 2.163318 3.922018 9.973132 8.790090 1.097036 3.425769 2.692060 5.442043 2.173998 6.458435 5.839744 6.918283 5.010954 6.330173 9.093739 7.451996 5.463367 10.900022 9.907034 10.185365 8.073615 9.800503 8.732396 3.969954 0.000000 5.836363 6.641676 4.612430 6.112626 5.836713 5.885906 7.338328 3.454626 3.942327 2.165832 8.469288 6.631189 3.427431 1.096879 5.455583 2.719078 2.177691 7.215439 4.777529 6.434732 6.398147 6.618441 7.925401 6.317005 4.617484 9.162137 8.188549 9.116344 5.925117 7.474347 6.243151 4.885015 4.336803 0.000000 3.970734 5.992919 2.864174 4.082196 5.303573 2.988897 7.455200 2.831272 2.176691 4.179792 8.242581 7.985352 3.323497 4.846226 1.106137 5.256570 4.525401 4.613043 5.238705 6.105132 2.266742 3.699333 7.880559 5.687659 3.762240 9.314707 8.078317 8.159175 7.667276 9.083014 7.863252 3.785159 3.573935 5.915307 0.000000 4.220242 7.090812 4.084992 4.896372 6.100620 4.255651 8.490932 3.478222 2.162523 4.626741 9.482197 8.887447 2.598598 4.810567 1.103477 5.998491 3.996994 5.454842 5.901765 6.708018 3.554556 5.171746 8.785590 6.942442 5.045575 10.509553 9.423825 9.455460 8.372303 9.957981 8.863911 3.878845 2.306759 5.880505 1.785984 0.000000 2.628054 5.618880 3.215937 3.262786 4.612454 2.873584 7.022306 3.037739 2.192281 4.386356 8.022613 7.594620 3.201949 4.944595 1.106939 5.557191 4.481301 3.707997 4.642035 5.151365 2.139223 3.841279 7.213578 5.625267 4.235415 9.039646 8.094683 7.919209 7.130307 8.641757 7.713333 2.588484 3.328245 6.030930 1.788247 1.784146 0.000000 4.516413 3.402528 2.839028 3.952700 3.161957 3.813396 4.014174 2.892572 4.265977 2.196601 4.982643 3.482197 4.891458 3.306139 5.415329 1.109455 4.530244 4.941339 2.281928 3.982777 4.780913 4.110546 4.811264 2.949726 2.259758 5.723387 4.663697 5.654655 3.147169 4.476316 2.987035 3.986429 5.973428 3.527428 5.531398 6.353294 5.601090 0.000000 5.561603 4.629586 2.927549 4.968982 4.576344 4.259069 5.392437 2.941082 4.267036 2.196830 6.040367 4.987724 4.869685 3.258530 5.386300 1.110091 4.492422 5.944052 3.841280 5.544081 5.052320 4.443212 6.310921 3.872904 2.204842 6.840594 5.448461 6.628670 4.848938 5.947554 4.249248 4.980451 5.940781 3.455100 5.256301 6.238850 5.876062 1.788588 0.000000 5.786116 5.180045 3.963432 5.504469 4.840570 5.226930 5.671446 3.483696 4.653588 2.168688 6.582998 4.856343 4.834039 2.615691 6.037675 1.102803 4.026072 6.557925 3.836431 5.571368 6.045162 5.625876 6.457347 4.688068 3.472823 7.219187 6.157032 7.335541 4.422823 5.685745 4.224531 5.043693 5.909819 2.329257 6.211243 6.789411 6.470595 1.781282 1.775938 0.000000 5.843322 7.933253 5.369970 6.606023 6.823715 6.401913 8.864788 3.950593 3.463201 3.452436 10.111267 8.428693 2.181232 2.182959 4.707067 4.719476 1.094904 7.618476 5.925313 7.308408 6.518050 7.361334 9.270571 7.747671 5.818203 10.901441 9.962675 10.579896 7.615805 9.330356 8.241891 4.876149 2.510319 2.516727 5.438760 4.665234 5.340417 5.432985 5.383361 4.704455 0.000000 0.7569107 0.2596382 0.2200227 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= 213 213 214 214 214 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 11325 NPrTT= 56374 LenC2= 10363 LenP2D= 33229. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 5.59D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 214 214 215 215 215 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -731.204744811815 -731.327632958602 -0.122888146787 -731.574476619516 -0.246843660914 -731.584461325890 -0.009984706374 -731.592983023031 -0.008521697142 -731.593973063331 -0.000990040300 -731.594001123653 -0.000028060322 -731.594004351525 -0.000003227872 -731.594112616604 -0.000108265079 -731.594112776485 -0.000000159881 -731.594112993546 -0.000000217061 -731.594113230661 -0.000000237115 -731.594113238680 -0.000000008019 -731.594113238756 -0.000000000076 -731.594113238864 -0.000000000108 -731.594113238878 -0.000000000015 -731.594113239 16 7.283830038650e+02 -4.231765886905e+03 1.506760819759e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339696. IVT= 163820 IEndB= 163820 NGot= 939524096 MDV= 654436021 LenX= 654436021 LenY= 654388056 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.26370675e-01 -2.56753301e-01 9.59856372e-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 37 38 39 40 41 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 1 1 1 1 1 1 1 -0.018096635 0.022964034 -0.011902327 0.000661762 0.018560698 0.003106604 -0.004835108 0.017320790 -0.003119006 0.007965008 0.001353965 -0.000840942 0.009481928 -0.005320798 -0.009865500 0.010190966 -0.021405181 -0.014521098 0.001764261 -0.005233413 -0.005235726 0.005108676 -0.009526004 0.001218385 -0.003086528 -0.000979093 -0.005998755 0.000956337 0.004228309 0.004451022 0.004565465 0.003382974 -0.005943352 0.002101959 0.005877552 0.001190905 -0.002579087 0.000305253 -0.003318439 -0.002753586 0.002978421 0.002398074 0.004737067 -0.008398905 -0.006520968 0.007393358 0.001826897 0.007521992 -0.012616037 0.006102602 0.002027320 -0.000073019 -0.006713470 0.010890773 0.005071257 0.000244684 -0.006183523 0.000430302 -0.007119233 -0.001195726 0.010532685 0.003183752 0.010773121 -0.001837810 0.004315124 -0.000831154 -0.003210915 -0.008234003 0.002535662 0.001583392 -0.007328957 0.002226211 0.000306495 -0.003268442 0.004009160 0.005780035 0.002545599 0.003682705 -0.003501952 -0.005961328 0.005292741 -0.000724523 0.000454369 -0.003940819 -0.006112394 0.005127569 0.000227348 0.005908567 0.002909725 0.002816037 -0.002361379 -0.008549290 0.001862710 -0.007169246 -0.001748424 0.006147982 -0.002658197 -0.002036224 -0.003603570 0.000340682 0.003256018 0.004151017 0.003415529 -0.001906174 0.000339968 -0.005068437 0.001344113 -0.000779280 -0.003809805 -0.003014438 -0.003780473 -0.003890151 -0.001237264 0.004791668 0.003526087 -0.004118035 0.004095031 -0.002851298 0.001812945 0.001098491 -0.004585711 0.002003279 0.000725728 0.022964034 0.006377904 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -731.613898155279 -731.613978487661 -0.000080332382 -731.613977334105 0.000001153556 -731.614354466872 -0.000377132767 -731.614354839841 -0.000000372969 -731.614354839135 0.000000000706 -731.614355213131 -0.000000373996 -731.614355218211 -0.000000005080 -731.614355218640 -0.000000000429 -731.614355218706 -0.000000000066 -731.614355218731 -0.000000000025 -731.614355219 11 7.277658631163e+02 -4.231024304532e+03 1.506804669003e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339696. IVT= 163820 IEndB= 163820 NGot= 939524096 MDV= 654436021 LenX= 654436021 LenY= 654388056 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.749960 -14.007414 -13.983875 -9.944104 -9.939602 -9.932413 -9.928961 -9.919157 -9.907858 -9.905640 -9.900331 -9.894842 -9.893020 -9.889870 -9.885919 -9.885450 -9.881265 -0.919206 -0.847551 -0.824978 -0.763172 -0.707870 -0.705236 -0.680938 -0.658097 -0.628005 -0.619401 -0.610070 -0.595291 -0.542736 -0.529011 -0.527944 -0.508668 -0.471445 -0.446968 -0.445025 -0.425177 -0.414355 -0.407490 -0.404041 -0.390382 -0.386934 -0.380446 -0.373037 -0.366521 -0.360343 -0.356386 -0.351778 -0.344646 -0.340208 -0.333640 -0.332192 -0.321401 -0.310409 -0.303634 -0.301706 -0.295281 -0.294146 -0.291702 -0.269055 -0.250478 -0.217764 -0.206782 -0.172671 -0.164640 -0.025677 -0.020645 0.022272 0.051376 0.071012 0.090118 0.092914 0.093587 0.096352 0.109928 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12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 1.13235 0.85948 0.94460 0.91694 1.06708 1.22037 1.14875 0.29551 0.44905 0.41147 1.15936 0.83100 0.83132 0.76612 0.95894 0.97293 1.10990 0.13604 0.20123 0.32330 1.15912 0.83119 0.81107 0.76600 0.98291 1.16626 0.95576 0.18429 0.41385 0.13404 1.17451 0.81397 0.74717 0.52955 0.81191 0.81651 0.89658 0.05889 0.03327 0.15660 1.17433 0.81419 0.73181 0.64293 0.86206 0.88362 0.88836 0.13217 0.16664 0.15728 1.17431 0.81421 0.73005 0.65312 0.88478 0.90645 0.84668 0.18198 0.14768 0.16447 1.17441 0.81421 0.73518 0.52914 0.82022 0.86980 0.87823 0.02629 0.08804 0.12637 1.17439 0.81386 0.75397 0.42770 0.83848 0.80492 0.92231 0.05659 0.10531 0.01630 1.17437 0.81397 0.75186 0.37461 0.87303 0.83341 0.87979 -0.09541 0.11347 -0.06914 1.17435 0.81399 0.74963 0.38776 0.88537 0.82817 0.87633 -0.03517 0.12430 -0.13544 1.17426 0.81429 0.72578 0.69173 0.89074 0.89232 0.92178 0.18097 0.18647 0.22197 1.17428 0.81434 0.72654 0.68186 0.91450 0.90540 0.88094 0.22377 0.20668 0.15610 1.17441 0.81405 0.75283 0.54629 0.88734 0.81540 0.90558 0.14803 0.19734 0.16573 1.17440 0.81405 0.75192 0.55180 0.88094 0.81753 0.91302 0.10131 0.21832 0.20162 1.17419 0.81427 0.72108 0.74274 0.93804 0.91044 0.88463 0.26287 0.21211 0.17774 1.17419 0.81425 0.71813 0.76183 0.90666 0.92071 0.90155 0.21719 0.24853 0.21797 1.17438 0.81417 0.75056 0.52008 0.89677 0.82965 0.89098 0.15233 0.20915 0.02233 0.51693 0.25988 0.51401 0.28684 0.51378 0.24388 0.51628 0.22563 0.51339 0.25522 0.51793 0.26940 0.50872 0.25827 0.50551 0.20029 0.51012 0.28016 0.50990 0.29556 0.50938 0.25155 0.51250 0.25563 0.50955 0.27431 0.50941 0.29436 0.48313 0.16525 0.51695 0.25507 0.51733 0.25614 0.50860 0.26202 0.51225 0.26147 0.50638 0.23877 0.50948 0.25519 0.50849 0.26447 0.51097 0.24560 0.51622 0.26035 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 37 38 39 40 41 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 H H H H H H H -0.445609 -0.290139 -0.404496 -0.038954 -0.453384 -0.503737 -0.061897 0.086165 0.350040 0.330708 -0.700320 -0.684398 -0.406989 -0.424905 -0.838111 -0.881013 -0.260411 0.223194 0.199144 0.242335 0.258094 0.231385 0.212664 0.233012 0.294195 0.209715 0.194542 0.239068 0.231869 0.216140 0.196229 0.351624 0.227979 0.226524 0.229379 0.226280 0.254852 0.235329 0.227039 0.243430 0.223428 0.00000 6.50522712e-01 -2.69795043e-01 1.00275354e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.6535 -0.6858 2.5487 3.1145 -102.4285 -106.3495 -106.9421 -1.9346 4.9967 4.2120 2.8115 -1.1094 -1.7021 -1.9346 4.9967 4.2120 -52.3597 9.1854 26.9902 -9.4048 30.6205 -2.4303 -26.4457 -9.4028 4.2199 -7.7055 -4869.3021 -667.1101 -1566.5734 -120.5801 -155.2142 -120.8163 -157.4859 -265.6859 -112.3073 -935.4381 -1054.2571 -362.8384 -24.6514 -85.1393 -53.3028 0 -731.6143552 7.182E-9 3.201E-5 2.0903073,-0.8248393,-1.265468,-1.4383221,3.7149217,3.1315033 C01 [X(C14H24N2O1)] 0.6505227 -0.269795 1.0027535 @ 0.000026853 0.000010450 0.000054589 -0.000017936 0.000072221 0.000027766 0.000021125 -0.000007869 -0.000038632 -0.000171323 0.000009696 -0.000011403 0.000051927 -0.000017616 0.000011622 0.000042724 0.000078965 0.000105437 -0.000034737 -0.000047042 -0.000066819 -0.000012065 -0.000012028 0.000081131 0.000010877 0.000001260 -0.000003328 0.000015264 0.000011438 -0.000039956 0.000041637 0.000012159 -0.000014959 0.000010836 0.000023152 0.000031963 -0.000033581 0.000006177 -0.000026658 0.000029347 0.000016574 -0.000040538 0.000005847 0.000047052 -0.000029782 0.000028173 -0.000005135 -0.000025794 -0.000013047 -0.000018470 0.000005608 0.000006310 -0.000045096 -0.000008465 -0.000023382 -0.000009216 0.000023886 -0.000000817 -0.000015479 -0.000038716 -0.000001369 0.000001966 -0.000005723 0.000042887 0.000004194 -0.000036084 -0.000014048 0.000004684 0.000005060 -0.000005296 -0.000016314 0.000001647 -0.000023530 -0.000000603 0.000007560 -0.000000127 0.000008221 0.000006947 -0.000019776 -0.000009385 0.000010300 -0.000003973 -0.000001810 0.000002947 -0.000007491 0.000014488 -0.000009492 0.000002283 0.000004263 -0.000001386 0.000004274 -0.000014364 0.000002338 0.000023217 -0.000040348 0.000004478 0.000000598 -0.000006618 -0.000008576 -0.000011188 0.000000896 0.000013512 0.000053577 -0.000012712 0.000041899 -0.000000170 0.000040075 -0.000008830 -0.000035726 -0.000063784 -0.000038540 0.000007280 -0.000003174 -0.000034277 0.000024915 -0.000000763 0.000012052 -0.000028065 -0.000033849 0.000021820 0.000007699 0.000013746 0.000015398 212.16259999999988 AuxInfo=1/0/N:11,12,15,16,17,13,14,5,6,7,9,10,4,8,2,3,1/E:(1,2)(3,4)(6,7)(11,12)/CRV:5.3,6.3,7.3,11.3,12.3,14.3/rA:41ONNCCCCC3C3C3CCC3C3CCC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2s4;s3s4;s2;s3;s8;s8;s7;s7;s9;s10;s9;s10;s13s14;s4;s5;s5;s6;s6;s7;s2;s3;s11;s11;s11;s12;s12;s12;s1;s13;s14;s15;s15;s15;s16;s16;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000209583 EM64L-G09RevD.01 12-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C14H24N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 212.16259999999988 0 1 AuxInfo=1/0/N:11,12,15,16,17,13,14,5,6,7,9,10,4,8,2,3,1/E:(1,2)(3,4)(6,7)(11,12)/CRV:5.3,6.3,7.3,11.3,12.3,14.3/rA:41ONNCCCCC3C3C3CCC3C3CCC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2s4;s3s4;s2;s3;s8;s8;s7;s7;s9;s10;s9;s10;s13s14;s4;s5;s5;s6;s6;s7;s2;s3;s11;s11;s11;s12;s12;s12;s1;s13;s14;s15;s15;s15;s16;s16;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28006.inp" -scrdir="/scratch/" chk=000209583-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 000209583 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 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 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 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 1.0078250 1.0078250 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 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 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| 0.000381 0.000102 0.068832 0.027071 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.670858e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1264.8393711291 218 504 218 65 65 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 41 41 41 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 0 0 0 0 0 212.16259999999988 AuxInfo=1/0/N:11,12,15,16,17,13,14,5,6,7,9,10,4,8,2,3,1/E:(1,2)(3,4)(6,7)(11,12)/CRV:5.3,6.3,7.3,11.3,12.3,14.3/rA:41ONNCCCCC3C3C3CCC3C3CCC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2s4;s3s4;s2;s3;s8;s8;s7;s7;s9;s10;s9;s10;s13s14;s4;s5;s5;s6;s6;s7;s2;s3;s11;s11;s11;s12;s12;s12;s1;s13;s14;s15;s15;s15;s16;s16;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.785349 0.000000 3.182342 3.536142 0.000000 1.476544 2.502734 2.568766 0.000000 2.469567 1.478717 3.076757 1.545445 0.000000 2.506744 3.048161 1.479100 1.553987 2.605640 0.000000 4.954346 1.489352 4.895845 3.838526 2.527677 4.532625 0.000000 3.264355 4.506538 1.420643 3.263820 3.696564 2.595361 5.742058 0.000000 3.325396 5.599553 2.507288 3.809730 4.599972 3.226620 6.893073 1.436394 0.000000 4.204579 4.864561 2.448371 4.198857 4.129951 3.760530 5.835119 1.440511 2.485006 0.000000 6.191798 2.463277 5.714525 4.903627 3.837407 5.307033 1.541796 6.758358 7.965003 6.890620 0.000000 5.513741 2.552545 5.246159 4.634653 3.126483 5.283271 1.553896 5.805692 7.042603 5.514093 2.555447 0.000000 4.221191 6.692746 3.776221 4.964972 5.580647 4.590354 7.868191 2.453627 1.417191 2.825220 9.041272 7.806755 0.000000 4.947336 6.117102 3.742676 5.277044 5.225711 4.978599 6.994919 2.465419 2.845589 1.412259 8.141898 6.509599 2.429985 0.000000 3.391734 6.008555 3.023372 3.881475 5.076301 3.162962 7.421959 2.592154 1.519108 3.895461 8.386199 7.855799 2.527539 4.359785 0.000000 4.951794 4.384862 2.876607 4.557953 4.049232 4.153284 5.102045 2.573324 3.883759 1.520544 6.003063 4.568733 4.345434 2.537129 5.159655 0.000000 4.956609 6.930274 4.275138 5.605080 5.862050 5.327835 7.928160 2.855748 2.474597 2.460642 9.135803 7.589426 1.410592 1.411702 3.842890 3.845639 0.000000 2.048694 2.768346 3.474671 1.104609 2.170983 2.162526 3.996213 4.291791 4.708384 5.292094 4.891200 5.071598 5.890949 6.370036 4.495836 5.603798 6.632658 0.000000 2.682133 2.189706 2.843564 2.175899 1.117537 2.919475 3.022669 3.111297 4.125191 3.232078 4.392422 3.068043 4.929751 4.247897 4.917147 3.136493 4.997032 3.081720 0.000000 2.661669 2.105404 4.108792 2.150176 1.105362 3.525077 2.630481 4.571129 5.316969 4.942211 4.052905 3.212444 6.170599 5.878044 5.752971 4.905825 6.429533 2.437000 1.781000 0.000000 2.662351 4.055165 2.138890 2.158584 3.522545 1.101433 5.538423 2.964765 3.112608 4.327727 6.272587 6.352172 4.498227 5.397120 2.537720 4.976237 5.481151 2.473216 3.858738 4.300361 0.000000 3.429908 2.784501 2.090091 2.171479 2.906236 1.106063 4.234532 3.445238 4.219876 4.464658 4.706057 5.166149 5.599125 5.785620 4.096981 4.543809 6.272685 2.422844 3.407042 3.848482 1.772260 0.000000 4.918072 2.089597 5.520822 3.963872 2.721835 4.958651 1.109116 6.295923 7.308465 6.471827 2.163985 2.172036 8.248662 7.550351 7.751730 5.904268 8.369247 3.925303 3.376350 2.371370 5.867632 4.754909 0.000000 4.197446 1.030824 3.067702 2.863164 2.099319 2.866284 2.086391 4.161416 5.381618 4.467907 2.649151 2.841003 6.515458 5.809108 5.842962 3.837475 6.713898 3.286384 2.471052 2.979989 3.926999 2.438568 2.960930 0.000000 3.920012 3.239891 1.020836 3.072109 3.140565 2.103948 4.463915 2.051464 3.358664 2.527039 5.145189 4.701038 4.495827 3.929952 4.008487 2.377595 4.743200 3.941864 2.844171 4.233388 2.954285 2.268163 5.251295 2.538797 0.000000 7.077354 3.433872 6.743122 5.866221 4.692088 6.373081 2.194922 7.717187 8.939757 7.736619 1.104808 2.791403 9.955718 8.926402 9.419037 6.764434 9.965792 5.831479 5.182162 4.733929 7.344733 5.805277 2.523808 3.686048 6.148596 0.000000 6.525074 2.756755 5.475043 5.179998 4.183716 5.277370 2.195059 6.556062 7.846474 6.611669 1.108364 2.832861 8.932119 7.900912 8.321886 5.587896 8.974353 5.306650 4.574749 4.640600 6.269422 4.593189 3.095140 2.505347 4.757215 1.785837 0.000000 6.189209 2.683112 5.874703 4.840876 4.057161 5.219647 2.186193 7.037143 8.143858 7.378275 1.103488 3.515591 9.315479 8.677935 8.366185 6.639606 9.567902 4.597932 4.822956 4.249083 6.066631 4.502431 2.496555 2.940711 5.416206 1.795940 1.791467 0.000000 4.957860 2.804802 5.025734 4.344015 2.811744 5.142716 2.208499 5.343105 6.488972 4.973305 3.521469 1.105310 7.116169 5.820053 7.395659 4.204730 6.837419 4.909780 2.494346 2.767630 6.172956 5.259808 2.539932 3.198629 4.623262 3.818274 3.837096 4.367747 0.000000 6.457330 3.500509 6.352246 5.623536 4.105580 6.351487 2.207137 6.887384 8.110652 6.528488 2.829213 1.106116 8.824097 7.446348 8.934784 5.531320 8.543191 5.965510 4.089945 3.993929 7.408900 6.195589 2.506516 3.846053 5.793625 2.613348 3.222339 3.827990 1.787137 0.000000 5.915019 2.869074 5.021321 4.965692 3.563686 5.303109 2.203066 5.590819 6.934081 5.161181 2.800757 1.108032 7.694145 6.194902 7.827156 3.992684 7.392459 5.520580 3.325063 3.937960 6.402969 5.121631 3.099966 2.746252 4.306359 3.117372 2.625130 3.823837 1.793394 1.789446 0.000000 0.993559 4.065515 2.885449 2.028985 2.689160 2.706788 5.202949 2.577507 2.626916 3.380119 6.504249 5.503015 3.371910 3.995494 3.079565 4.278169 3.993913 2.884479 2.474069 3.013406 2.950149 3.735940 5.293452 4.336345 3.629848 7.378639 6.732022 6.646929 4.838248 6.476899 5.790996 0.000000 4.722053 7.576104 4.663410 5.636453 6.406316 5.298239 8.784849 3.441388 2.163318 3.922018 9.973133 8.790090 1.097035 3.425769 2.692060 5.442042 2.173998 6.458435 5.839743 6.918283 5.010954 6.330173 9.093739 7.451996 5.463367 10.900021 9.907033 10.185365 8.073615 9.800503 8.732395 3.969954 0.000000 5.836363 6.641676 4.612430 6.112626 5.836712 5.885907 7.338328 3.454627 3.942327 2.165832 8.469289 6.631189 3.427432 1.096878 5.455583 2.719078 2.177691 7.215439 4.777528 6.434732 6.398148 6.618442 7.925401 6.317006 4.617484 9.162137 8.188549 9.116344 5.925118 7.474347 6.243151 4.885015 4.336803 0.000000 3.970735 5.992918 2.864175 4.082197 5.303573 2.988897 7.455200 2.831272 2.176692 4.179793 8.242582 7.985353 3.323496 4.846226 1.106137 5.256570 4.525401 4.613043 5.238706 6.105133 2.266742 3.699333 7.880560 5.687659 3.762240 9.314707 8.078316 8.159176 7.667277 9.083014 7.863252 3.785159 3.573934 5.915307 0.000000 4.220242 7.090812 4.084992 4.896372 6.100620 4.255652 8.490932 3.478222 2.162523 4.626741 9.482197 8.887447 2.598598 4.810567 1.103478 5.998490 3.996994 5.454843 5.901765 6.708018 3.554556 5.171746 8.785591 6.942442 5.045575 10.509554 9.423824 9.455461 8.372304 9.957982 8.863911 3.878845 2.306759 5.880505 1.785984 0.000000 2.628054 5.618880 3.215938 3.262787 4.612453 2.873585 7.022306 3.037738 2.192280 4.386356 8.022613 7.594620 3.201948 4.944595 1.106939 5.557190 4.481300 3.707998 4.642035 5.151365 2.139223 3.841280 7.213578 5.625268 4.235415 9.039646 8.094683 7.919209 7.130307 8.641757 7.713332 2.588483 3.328244 6.030930 1.788247 1.784145 0.000000 4.516413 3.402528 2.839027 3.952700 3.161956 3.813395 4.014174 2.892572 4.265977 2.196601 4.982643 3.482197 4.891458 3.306140 5.415329 1.109455 4.530244 4.941338 2.281927 3.982777 4.780913 4.110546 4.811263 2.949725 2.259758 5.723386 4.663696 5.654655 3.147169 4.476316 2.987034 3.986429 5.973427 3.527429 5.531398 6.353294 5.601089 0.000000 5.561603 4.629586 2.927549 4.968982 4.576344 4.259069 5.392437 2.941081 4.267036 2.196829 6.040367 4.987724 4.869684 3.258530 5.386300 1.110090 4.492421 5.944052 3.841280 5.544081 5.052320 4.443213 6.310921 3.872904 2.204841 6.840595 5.448461 6.628670 4.848938 5.947554 4.249248 4.980451 5.940779 3.455099 5.256301 6.238850 5.876062 1.788588 0.000000 5.786116 5.180045 3.963431 5.504469 4.840569 5.226929 5.671447 3.483696 4.653588 2.168687 6.582998 4.856343 4.834038 2.615690 6.037674 1.102803 4.026072 6.557925 3.836431 5.571369 6.045162 5.625876 6.457348 4.688068 3.472823 7.219187 6.157032 7.335541 4.422824 5.685746 4.224531 5.043693 5.909818 2.329257 6.211242 6.789410 6.470594 1.781282 1.775938 0.000000 5.843322 7.933253 5.369970 6.606024 6.823715 6.401914 8.864788 3.950594 3.463202 3.452436 10.111267 8.428693 2.181233 2.182959 4.707068 4.719476 1.094904 7.618476 5.925313 7.308408 6.518051 7.361334 9.270572 7.747672 5.818203 10.901441 9.962675 10.579896 7.615806 9.330356 8.241890 4.876149 2.510320 2.516726 5.438760 4.665235 5.340417 5.432986 5.383360 4.704455 0.000000 C14H24N2O 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 0 0 0 0 0 212.16259999999988 AuxInfo=1/0/N:11,12,15,16,17,13,14,5,6,7,9,10,4,8,2,3,1/E:(1,2)(3,4)(6,7)(11,12)/CRV:5.3,6.3,7.3,11.3,12.3,14.3/rA:41ONNCCCCC3C3C3CCC3C3CCC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2s4;s3s4;s2;s3;s8;s8;s7;s7;s9;s10;s9;s10;s13s14;s4;s5;s5;s6;s6;s7;s2;s3;s11;s11;s11;s12;s12;s12;s1;s13;s14;s15;s15;s15;s16;s16;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7569106 0.2596382 0.2200227 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= 11325 NPrTT= 56374 LenC2= 10363 LenP2D= 33229. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 5.59D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 213 213 213 213 213 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -731.237975289164 -731.353171326066 -0.115196036902 -731.590139524703 -0.236968198637 -731.601350658151 -0.011211133449 -731.612573410208 -0.011222752057 -731.613909330632 -0.001335920423 -731.613945514710 -0.000036184079 -731.613950468199 -0.000004953489 -731.614262421047 -0.000311952848 -731.614262449540 -0.000000028493 -731.614262763712 -0.000000314172 -731.614262905222 -0.000000141510 -731.614262916062 -0.000000010841 -731.614262916196 -0.000000000133 -731.614262916268 -0.000000000072 -731.614262916282 -0.000000000014 -731.614262916 16 7.277663218977e+02 -4.231024789732e+03 1.506804833789e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=290340064. IVT= 164188 IEndB= 164188 NGot= 402653184 MDV= 117564741 LenX= 117564741 LenY= 117516776 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= 23871 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 402652552 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=290187797. 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 9.95D-15 1.00D-09 XBig12= 2.86D+02 9.57D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 9.95D-15 1.00D-09 XBig12= 6.21D+01 1.67D+00. 123 vectors produced by pass 2 Test12= 9.95D-15 1.00D-09 XBig12= 1.45D-01 3.61D-02. 123 vectors produced by pass 3 Test12= 9.95D-15 1.00D-09 XBig12= 2.40D-05 5.47D-04. 56 vectors produced by pass 4 Test12= 9.95D-15 1.00D-09 XBig12= 2.41D-09 5.19D-06. 3 vectors produced by pass 5 Test12= 9.95D-15 1.00D-09 XBig12= 1.73D-13 3.41D-08. 2 vectors produced by pass 6 Test12= 9.95D-15 1.00D-09 XBig12= 2.13D-16 1.29D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 553 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 171.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 208.888 1.467 178.264 22.619 9.089 126.366 328.462 7.799 322.248 62.986 22.716 228.857 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3064.700S 2017-11-12T03:37:10.000+01:00 -18.74995 -14.00740 -13.98387 -9.94410 -9.93959 -9.93241 -9.92895 -9.91916 -9.90785 -9.90563 -9.90033 -9.89484 -9.89301 -9.88987 -9.88592 -9.88545 -9.88125 -0.91920 -0.84755 -0.82498 -0.76317 -0.70787 -0.70524 -0.68094 -0.65810 -0.62801 -0.61940 -0.61007 -0.59529 -0.54274 -0.52901 -0.52795 -0.50867 -0.47144 -0.44697 -0.44502 -0.42517 -0.41435 -0.40749 -0.40404 -0.39038 -0.38693 -0.38045 -0.37303 -0.36652 -0.36034 -0.35638 -0.35178 -0.34465 -0.34021 -0.33364 -0.33219 -0.32140 -0.31041 -0.30363 -0.30170 -0.29528 -0.29414 -0.29170 -0.26905 -0.25047 -0.21776 -0.20678 -0.17267 -0.16464 -0.02568 -0.02064 0.02227 0.05137 0.07101 0.09012 0.09292 0.09360 0.09635 0.10993 0.11108 0.11516 0.12110 0.12677 0.13352 0.13767 0.14214 0.14808 0.15111 0.15467 0.15634 0.15923 0.16334 0.16640 0.17161 0.17574 0.17855 0.18425 0.18602 0.19169 0.19517 0.20470 0.20829 0.21234 0.21728 0.22836 0.23678 0.24595 0.24730 0.25465 0.26652 0.27697 0.28024 0.29201 0.29936 0.30191 0.31340 0.31748 0.31902 0.32274 0.34319 0.34526 0.35030 0.35505 0.36032 0.37027 0.37197 0.38436 0.38545 0.38987 0.39392 0.39857 0.40966 0.41335 0.42446 0.42577 0.43797 0.43998 0.44908 0.45347 0.46552 0.46841 0.47969 0.49556 0.50236 0.51532 0.52830 0.55196 0.56334 0.58435 0.59708 0.62700 0.63685 0.64601 0.66469 0.70893 0.71131 0.72421 0.74701 0.76333 0.77566 0.80588 0.82292 0.84697 0.85145 0.86894 0.91006 0.92083 0.93767 0.94203 0.95635 0.96160 0.98145 0.98705 1.00478 1.01362 1.02831 1.03674 1.04802 1.06285 1.08276 1.08834 1.09823 1.10703 1.11110 1.12261 1.13718 1.14870 1.14931 1.16655 1.17409 1.19162 1.20927 1.23122 1.23807 1.25796 1.27751 1.29496 1.30216 1.33170 1.34898 1.39913 1.45119 1.54071 1.59280 1.71987 22.31912 22.47596 22.53125 22.57233 22.60552 22.60870 22.62742 22.63513 22.63836 22.65182 22.66250 22.69705 22.70946 22.80183 31.51337 31.55131 41.51740 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 37 38 39 40 41 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 H H H H H H H -0.445591 -0.290054 -0.404496 -0.039072 -0.453646 -0.503496 -0.061757 0.085970 0.350293 0.330696 -0.700355 -0.684433 -0.406909 -0.424892 -0.838071 -0.881054 -0.260466 0.223226 0.199202 0.242365 0.258033 0.231313 0.212639 0.232984 0.294159 0.209727 0.194542 0.239078 0.231883 0.216140 0.196237 0.351594 0.227974 0.226491 0.229341 0.226282 0.254833 0.235344 0.227045 0.243451 0.223450 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O N N C C C C C C C C C C C C C C -0.093998 -0.057071 -0.110337 0.184155 -0.012079 -0.014150 0.150882 0.085970 0.350293 0.330696 -0.057008 -0.040174 -0.178935 -0.198401 -0.127616 -0.175213 -0.037016 0.00000 -7.73669960e-01 7.72373731e-01 -5.53918542e-01 2.08887847e+02 1.46725145e+00 1.78263719e+02 2.26190087e+01 9.08885279e+00 1.26365981e+02 -15.2627 -7.0543 -0.0009 -0.0007 -0.0005 7.1148 20.8647 32.0300 41.2232 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.2811 31.8757 41.1875 57.8584 88.8823 92.0765 125.9948 172.3716 198.3340 209.7316 212.9232 223.1595 237.6465 253.2920 267.0521 273.4707 296.3721 308.6419 319.4704 338.3079 384.8205 400.2910 418.6644 448.3785 451.6871 459.6285 497.6027 503.3931 517.6746 544.2808 559.5099 639.3420 647.4259 656.8375 736.9525 767.8297 771.7670 804.2827 831.1996 895.3717 897.5773 910.8742 916.6875 930.7513 938.0601 957.8614 978.5629 986.4057 1006.8645 1028.8778 1041.1300 1052.6899 1079.2059 1091.3496 1110.2343 1125.3291 1132.4315 1154.5343 1172.6164 1174.3482 1205.1506 1238.1940 1247.1783 1250.8258 1277.9048 1294.6238 1304.9067 1314.6094 1329.3571 1350.3535 1361.8973 1364.0125 1368.2875 1378.7426 1389.5935 1393.9150 1397.2062 1429.8450 1436.2958 1452.9418 1460.8353 1462.2398 1465.6766 1471.6379 1473.3611 1479.6637 1481.5516 1483.4309 1485.7193 1501.4074 1506.9321 1596.4453 1607.0863 2882.4526 2944.4076 2964.6768 2968.7864 2973.0571 2982.6810 3009.2163 3013.3873 3037.8472 3050.1697 3053.5125 3058.7657 3069.7863 3071.7074 3077.4225 3080.2976 3083.1131 3095.7236 3116.5321 3122.7305 3158.3831 3410.5555 3515.7897 3535.8783 4.3257 2.9314 3.0723 4.2398 3.7921 3.8975 3.5051 3.2690 1.9041 1.0939 1.3563 2.0945 3.0776 1.1839 2.0106 1.3570 2.0474 2.8812 2.6659 3.1628 2.2306 1.1734 2.2005 1.7023 1.9907 3.8941 2.6844 3.1530 3.5059 3.3300 3.6158 2.4934 2.0919 2.4099 4.2095 1.2412 3.8332 3.3592 2.4732 2.5962 1.3290 1.3918 1.6308 2.6449 1.4862 1.3341 1.5619 1.5769 2.8504 1.7771 1.5190 1.5162 2.2030 2.6757 1.9217 2.4674 2.2765 1.7316 1.1780 2.0208 1.4172 2.9103 1.8561 1.5609 1.4677 1.9435 1.4581 1.3800 1.2301 1.3002 1.4895 2.4124 1.2538 1.3354 1.2337 1.2917 1.2528 1.6560 1.2758 1.8577 1.2057 1.0707 1.0626 1.0766 1.0634 1.1166 1.0885 1.3495 1.0837 1.1485 1.2678 4.8889 5.7192 1.0696 1.0401 1.0360 1.0372 1.0430 1.0789 1.0968 1.0640 1.0855 1.0975 1.0892 1.0983 1.0973 1.0991 1.0996 1.0945 1.0978 1.1001 1.0862 1.0916 1.0987 1.0734 1.0660 1.0749 0.0010 0.0018 0.0031 0.0084 0.0177 0.0195 0.0328 0.0572 0.0441 0.0284 0.0362 0.0615 0.1024 0.0448 0.0845 0.0598 0.1060 0.1617 0.1603 0.2133 0.1946 0.1108 0.2273 0.2016 0.2393 0.4847 0.3916 0.4708 0.5536 0.5812 0.6669 0.6005 0.5166 0.6126 1.3470 0.4312 1.3452 1.2803 1.0068 1.2263 0.6308 0.6804 0.8074 1.3500 0.7706 0.7212 0.8812 0.9040 1.7026 1.1084 0.9701 0.9900 1.5117 1.8777 1.3956 1.8409 1.7200 1.3599 0.9544 1.6419 1.2127 2.6289 1.7010 1.4389 1.4122 1.9192 1.4628 1.4051 1.2808 1.3969 1.6277 2.6444 1.3830 1.4956 1.4035 1.4787 1.4409 1.9948 1.5507 2.3106 1.5159 1.3488 1.3449 1.3737 1.3601 1.4404 1.4076 1.7496 1.4094 1.5254 1.6962 7.3412 8.7029 5.2361 5.3127 5.3650 5.3861 5.4320 5.6550 5.8520 5.6925 5.9024 6.0161 5.9838 6.0544 6.0927 6.1099 6.1357 6.1185 6.1481 6.2118 6.2159 6.2719 6.4573 7.3564 7.7638 7.9178 0.1122 0.0738 0.4116 0.1074 0.9409 0.3597 2.0484 0.1501 1.8479 0.1905 0.3096 0.9586 16.4679 0.1256 2.6491 0.3540 1.6850 4.3318 1.5202 14.3337 0.6941 131.5344 3.8118 57.0438 15.6235 14.3737 33.1953 4.9818 28.2785 7.5541 27.1107 18.3452 41.3470 46.8325 5.7461 53.0041 10.8318 2.7095 15.3356 2.8796 0.1280 4.5371 1.7221 13.3880 0.5806 0.5783 35.7095 8.5082 34.7087 1.2872 7.1206 5.1810 2.1646 31.9426 18.3507 16.2129 16.4599 23.1808 0.6732 67.2140 17.9836 13.7388 6.3552 2.3749 20.0773 35.6303 27.2588 4.3496 1.4272 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