Gaussian 09 GINC-KIMIK2019 CBGUSER 000197690 EM64L-G09RevD.01 6-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 312.2584999999998 0 1 AuxInfo=1/0/N:23,18,22,21,9,10,20,11,17,7,8,12,16,13,15,14,19,6,5,2,4,3,1/CRV:3.2,4.2,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2,21.1/rA:41SOOO1N2NCC3CCCC3C3C3C3C3C3CC3CC2C2CHHHHHHHHHHHHHHHHHH/rB:;;;;;s2;;s7;s8s9;s7;s1s8s11;s8;s1s5s13;s6s13;s15;s5s16;s17;s3s4s16;s3;s20;s21;s22;s7;s10;s10;s9;s9;s11;s11;s2;s6;s6;s18;s18;s18;s20;s20;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27495.inp" -scrdir="/scratch/" chk=000197690.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 000197690 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 32 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 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 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 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 R42 R43 1 1 2 2 3 3 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 13 13 15 16 16 17 18 18 18 20 20 20 21 22 23 23 23 12 14 7 31 19 20 19 14 17 15 32 33 9 11 24 10 12 13 10 27 28 25 26 12 29 30 14 15 16 17 19 18 34 35 36 21 37 38 22 23 39 40 41 1.7544 1.7492 1.4313 0.9794 1.3996 1.4627 1.2102 1.3551 1.3556 1.3706 1.0219 1.0092 1.5388 1.5444 1.1157 1.4965 1.3632 1.4545 1.5361 1.108 1.1079 1.1128 1.1114 1.4772 1.1121 1.1138 1.4129 1.4326 1.43 1.4336 1.4591 1.4878 1.1066 1.101 1.1024 1.4392 1.1101 1.1141 1.2075 1.4315 1.1058 1.1041 1.1054 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 7 19 14 15 15 32 2 2 2 9 9 11 10 10 12 7 7 7 10 10 27 8 8 8 9 9 25 7 7 7 12 12 29 1 1 8 8 8 14 1 1 5 6 6 13 15 15 17 5 5 16 17 17 17 34 34 35 3 3 4 3 3 3 21 21 37 22 22 22 39 39 40 1 2 3 5 6 6 6 7 7 7 7 7 7 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 18 18 18 19 19 19 20 20 20 20 20 20 23 23 23 23 23 23 14 31 20 17 32 33 33 9 11 24 11 24 24 12 13 13 10 27 28 27 28 28 9 25 26 25 26 26 12 29 30 29 30 30 8 11 11 14 15 15 5 13 13 13 16 16 17 19 19 16 18 18 34 35 36 35 36 36 4 16 16 21 37 38 37 38 38 39 40 41 40 41 41 91.492 110.9859 117.8799 116.7867 121.3177 121.2102 116.8616 110.4713 110.1141 101.6184 112.5674 110.7711 110.7754 120.9852 125.742 113.2325 113.1528 108.8912 108.8844 109.5349 109.67 106.4859 112.0423 108.8893 110.9686 109.5958 108.7661 106.4171 111.7009 109.5825 108.4868 110.0978 111.2309 105.5418 112.3619 120.2988 127.3382 111.4386 132.2192 116.3421 121.7578 111.4689 126.7723 120.7019 121.1138 118.1282 119.5552 122.8911 117.5365 122.3861 115.8971 121.7155 111.3752 111.5974 112.3448 106.143 107.6462 107.4189 118.9788 110.837 130.1597 108.6994 102.0723 109.4315 113.0712 112.3187 110.7001 111.4519 111.9787 111.5345 107.2343 106.9172 107.4511 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A74 A75 A76 A77 20 21 20 21 21 22 21 22 22 23 22 23 2 2 2 2 -1 -1 -2 -2 180.1859 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.458 180.5808 179.9589 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 14 14 12 12 31 31 31 20 20 19 19 19 17 17 14 14 32 32 33 33 2 2 2 11 11 11 24 24 24 2 2 2 9 9 9 24 24 24 12 12 12 13 13 13 10 10 13 13 10 10 12 12 7 7 7 27 27 27 28 28 28 7 7 29 29 30 30 8 8 15 15 8 8 14 14 6 6 13 13 15 15 19 19 15 15 17 17 5 5 5 16 16 16 3 3 3 37 37 37 38 38 38 1 1 1 1 2 2 2 3 3 3 3 3 5 5 5 5 6 6 6 6 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 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 12 12 14 14 7 7 7 19 19 20 20 20 14 14 17 17 15 15 15 15 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 12 12 12 12 13 13 13 13 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 18 18 18 18 18 18 23 23 23 23 23 23 23 23 23 8 11 5 13 9 11 24 4 16 21 37 38 1 13 16 18 13 16 13 16 10 27 28 10 27 28 10 27 28 12 29 30 12 29 30 12 29 30 9 25 26 9 25 26 1 11 1 11 14 15 14 15 8 25 26 8 25 26 8 25 26 1 8 1 8 1 8 1 5 1 5 6 16 6 16 17 19 17 19 5 18 5 18 3 4 3 4 34 35 36 34 35 36 39 40 41 39 40 41 39 40 41 0.2875 179.936 179.0138 -0.6563 -67.8535 57.1038 174.5518 8.4107 -173.2088 98.3881 -141.9118 -24.6051 -179.5206 0.0961 -0.3683 179.2293 173.8405 -8.9356 3.0805 -179.6957 68.6662 -53.3872 -169.1124 -54.8832 -176.9367 67.3381 -179.5253 58.4212 -57.304 -87.3766 150.3397 35.5807 36.3713 -85.9124 159.3286 161.0111 38.7274 -76.0317 -19.237 102.16 -141.0302 163.2298 -75.3732 41.4366 -177.6703 2.7113 0.1509 -179.4674 177.049 -2.836 -0.6497 179.4653 44.8983 -76.0914 167.9447 166.5909 45.6013 -70.3626 -76.8833 162.127 46.1631 169.0417 -11.3671 -68.9705 110.6207 47.6604 -132.7484 0.8497 -178.8 -179.2452 1.105 -4.7919 177.9032 175.3275 -1.9775 -175.5027 2.9517 1.7906 -179.755 -0.5946 179.831 -179.1309 1.2947 29.9424 -151.9115 -151.5738 26.5723 126.2219 -115.3495 5.3689 -54.1776 64.251 -175.0306 -155.5095 84.4005 -36.3133 91.6307 -28.4593 -149.173 -34.4645 -154.5545 84.7317 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 232 246 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= 15931 NPrTT= 80736 LenC2= 13366 LenP2D= 41434. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 6.31D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 Using GEDIIS/GDIIS optimizer. local minimum Step number 35 out of a maximum of 232 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00028 0.00162 0.00309 0.00407 0.00540 0.00621 0.00923 0.01102 0.01281 0.01450 0.01527 0.01591 0.01678 0.01713 0.01897 0.01975 0.02062 0.02146 0.02417 0.02715 0.03041 0.03207 0.03270 0.03383 0.03692 0.03802 0.04020 0.04353 0.04666 0.04927 0.05527 0.05617 0.05870 0.06038 0.06444 0.06709 0.06775 0.07192 0.07315 0.08150 0.08609 0.09143 0.09221 0.09482 0.10072 0.10792 0.10985 0.12346 0.13091 0.14517 0.14946 0.15977 0.15993 0.16026 0.16063 0.16150 0.16459 0.16625 0.16948 0.17798 0.20130 0.22100 0.23409 0.23943 0.24776 0.24876 0.24920 0.24997 0.25038 0.25148 0.26688 0.27381 0.27426 0.28324 0.29101 0.29519 0.30877 0.31967 0.32117 0.32164 0.32314 0.32392 0.32398 0.32460 0.32694 0.32813 0.32823 0.32912 0.33067 0.33094 0.33176 0.33265 0.33443 0.33580 0.33869 0.34014 0.35517 0.37408 0.38143 0.39524 0.40107 0.40377 0.40992 0.41246 0.43582 0.44794 0.46777 0.48518 0.50536 0.50902 0.51465 0.52524 0.52722 0.63618 0.96108 1.01483 1.14731 RFO step: Lambda=-1.60442045D-08. 1 2 3 0.00123382 0.00000206 0.00000000 0.00000196 0.00000003 0.00000003 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 R42 R43 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 A74 A75 A76 A77 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 3.42747 3.42574 2.79045 1.87591 2.70584 2.83566 2.37661 2.55265 2.57055 2.59483 1.93951 1.91648 2.91755 2.92553 2.08416 2.88423 2.62195 2.76531 2.92973 2.08705 2.09334 2.10006 2.09381 2.85377 2.09515 2.09083 2.68253 2.72800 2.75092 2.74407 2.79518 2.86051 2.08575 2.08583 2.07971 2.76172 2.08861 2.08860 2.33163 2.77822 2.08887 2.08823 2.08889 1.56081 1.89125 1.99915 2.04639 2.06051 2.10575 2.11633 1.94027 1.94063 1.81113 1.92077 1.92687 1.92180 2.09694 2.21909 1.96693 1.95016 1.91249 1.89375 1.91166 1.91539 1.87895 1.96597 1.92432 1.92200 1.89701 1.88080 1.87074 1.91393 1.91401 1.90355 1.93170 1.93627 1.86361 1.97547 2.10008 2.20755 1.97052 2.28885 2.02371 2.10568 1.95066 2.22684 2.09048 2.13325 2.05941 2.07953 2.15038 2.05323 2.12945 1.98738 2.16634 1.95267 1.95312 1.87799 1.84143 1.91962 1.91940 2.06880 1.98653 2.22786 1.89290 1.88626 1.88647 1.95766 1.95776 1.88033 1.93451 1.94414 1.93737 1.88345 1.87770 1.88414 3.18419 3.14523 3.13138 3.14211 -0.00019 -3.12862 -3.12572 0.01562 -1.33726 0.80930 2.87472 -0.00240 3.13838 -3.12754 -1.00131 1.02918 -3.13620 0.00569 0.02182 -3.12516 -3.13800 0.01413 0.04043 -3.09063 1.05153 -1.07053 -3.11761 -1.10640 3.05472 1.00764 3.05177 0.92971 -1.11737 -1.31753 2.84112 0.80600 0.84019 -1.28434 2.96372 2.96822 0.84368 -1.19144 -0.17595 1.94643 -2.27595 2.94113 -1.21967 0.84113 3.10549 -0.05024 -0.01493 3.11253 -3.09136 0.06609 0.02726 -3.09848 0.74429 -1.39352 2.86784 2.86683 0.72902 -1.29281 -1.35715 2.78822 0.76639 2.83468 -0.29186 -1.33460 1.82204 0.73090 -2.39565 -0.02703 3.11429 3.10129 -0.04058 0.04022 -3.11147 -3.08513 0.04637 3.10786 -0.02350 -0.02338 3.12845 -0.01242 3.13513 3.11951 -0.01614 0.00616 -3.13634 -3.12534 0.01535 2.11743 -2.10341 0.00701 -1.02968 1.03267 -3.14010 -2.66107 1.53463 -0.57624 1.53034 -0.55715 -2.66801 -0.56818 -2.65566 1.51665 0.00000 -0.00001 0.00002 0.00000 0.00002 -0.00002 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00003 -0.00003 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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-0.00011 -0.00014 -0.00011 -0.00008 -0.00012 -0.00009 -0.00022 -0.00028 -0.00021 -0.00025 -0.00030 -0.00023 0.00003 0.00003 0.00005 0.00005 -0.00003 -0.00003 -0.00006 -0.00006 0.00023 0.00025 0.00026 0.00021 0.00024 0.00025 0.00024 0.00026 0.00027 0.00014 0.00014 0.00016 0.00016 0.00013 0.00014 0.00003 -0.00009 0.00003 -0.00009 0.00008 0.00003 0.00008 0.00003 -0.00001 0.00000 0.00003 0.00005 -0.00006 -0.00001 -0.00007 -0.00002 -0.00007 -0.00009 -0.00006 -0.00007 0.00026 0.00027 0.00022 0.00022 0.00022 0.00017 -0.00275 -0.00274 -0.00281 -0.00277 -0.00277 -0.00283 -0.00272 -0.00272 -0.00278 0.00000 0.00001 0.00003 -0.00001 0.00010 -0.00023 -0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00004 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00001 0.00000 0.00001 -0.00005 0.00001 -0.00002 0.00002 0.00000 0.00005 0.00000 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00020 0.00000 -0.00002 0.00000 0.00003 -0.00006 0.00001 0.00001 0.00004 0.00003 -0.00003 0.00002 -0.00002 -0.00001 -0.00009 -0.00001 0.00004 0.00004 0.00000 0.00003 -0.00006 0.00009 -0.00005 -0.00006 0.00005 0.00002 0.00003 0.00005 -0.00006 0.00002 -0.00001 -0.00003 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00002 0.00000 0.00003 -0.00003 0.00000 0.00002 -0.00002 0.00003 -0.00005 0.00000 0.00002 0.00008 -0.00008 0.00004 -0.00007 0.00003 0.00008 0.00007 0.00003 -0.00004 -0.00014 0.00000 -0.00004 0.00000 0.00004 -0.00003 0.00001 0.00001 -0.00004 -0.00003 0.00007 0.00002 -0.00008 -0.00012 0.00024 0.00008 -0.00062 -0.00061 -0.00064 -0.00012 -0.00016 0.00109 0.00113 0.00119 -0.00006 0.00013 0.00016 0.00012 0.00034 0.00045 0.00001 0.00012 -0.00015 -0.00013 -0.00018 -0.00014 -0.00012 -0.00017 -0.00015 -0.00013 -0.00018 -0.00019 -0.00026 -0.00021 -0.00023 -0.00030 -0.00026 -0.00019 -0.00026 -0.00022 -0.00012 -0.00017 -0.00011 -0.00062 -0.00067 -0.00061 -0.00037 -0.00032 0.00006 0.00011 0.00047 0.00056 0.00000 0.00009 0.00030 0.00026 0.00024 0.00026 0.00022 0.00020 0.00031 0.00028 0.00025 0.00055 0.00050 0.00064 0.00059 0.00061 0.00056 -0.00006 -0.00024 -0.00014 -0.00032 0.00022 0.00012 0.00032 0.00021 -0.00008 0.00006 0.00003 0.00017 -0.00023 -0.00019 -0.00036 -0.00032 -0.00067 -0.00072 -0.00053 -0.00058 0.00093 0.00094 0.00081 0.00089 0.00090 0.00077 -0.00429 -0.00428 -0.00434 -0.00441 -0.00440 -0.00445 -0.00432 -0.00431 -0.00437 3.42747 3.42574 2.79048 1.87590 2.70594 2.83543 2.37659 2.55266 2.57055 2.59482 1.93952 1.91648 2.91755 2.92552 2.08416 2.88423 2.62196 2.76532 2.92968 2.08704 2.09334 2.10006 2.09380 2.85376 2.09514 2.09085 2.68253 2.72801 2.75092 2.74408 2.79513 2.86052 2.08574 2.08585 2.07971 2.76177 2.08861 2.08862 2.33163 2.77823 2.08887 2.08823 2.08888 1.56080 1.89126 1.99935 2.04639 2.06049 2.10575 2.11636 1.94021 1.94064 1.81114 1.92080 1.92690 1.92177 2.09696 2.21907 1.96692 1.95007 1.91249 1.89379 1.91170 1.91539 1.87897 1.96592 1.92442 1.92195 1.89695 1.88085 1.87077 1.91397 1.91406 1.90349 1.93171 1.93626 1.86358 1.97547 2.10009 2.20753 1.97052 2.28885 2.02372 2.10568 1.95067 2.22684 2.09050 2.13324 2.05940 2.07954 2.15041 2.05319 2.12945 1.98740 2.16632 1.95271 1.95307 1.87799 1.84145 1.91970 1.91932 2.06884 1.98646 2.22789 1.89298 1.88633 1.88651 1.95763 1.95763 1.88034 1.93447 1.94414 1.93742 1.88341 1.87771 1.88416 3.18416 3.14520 3.13145 3.14212 -0.00027 -3.12874 -3.12548 0.01570 -1.33788 0.80869 2.87408 -0.00252 3.13822 -3.12644 -1.00018 1.03037 -3.13626 0.00582 0.02198 -3.12504 -3.13766 0.01457 0.04043 -3.09051 1.05138 -1.07065 -3.11778 -1.10655 3.05460 1.00747 3.05162 0.92958 -1.11755 -1.31772 2.84086 0.80578 0.83996 -1.28465 2.96346 2.96803 0.84342 -1.19166 -0.17607 1.94626 -2.27606 2.94051 -1.22034 0.84052 3.10512 -0.05056 -0.01487 3.11264 -3.09089 0.06665 0.02726 -3.09838 0.74460 -1.39325 2.86808 2.86709 0.72924 -1.29262 -1.35684 2.78850 0.76664 2.83523 -0.29136 -1.33396 1.82263 0.73150 -2.39509 -0.02709 3.11406 3.10115 -0.04090 0.04044 -3.11135 -3.08481 0.04658 3.10778 -0.02344 -0.02335 3.12862 -0.01265 3.13494 3.11914 -0.01646 0.00549 -3.13705 -3.12587 0.01477 2.11835 -2.10247 0.00782 -1.02880 1.03357 -3.13933 -2.66535 1.53036 -0.58057 1.52594 -0.56154 -2.67247 -0.57249 -2.65997 1.51229 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000006 0.009474 0.001234 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.207515e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 2 2 3 3 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 13 13 15 16 16 17 18 18 18 20 20 20 21 22 23 23 23 12 14 7 31 19 20 19 14 17 15 32 33 9 11 24 10 12 13 10 27 28 25 26 12 29 30 14 15 16 17 19 18 34 35 36 21 37 38 22 23 39 40 41 1.8137 1.8128 1.4766 0.9927 1.4319 1.5006 1.2576 1.3508 1.3603 1.3731 1.0263 1.0142 1.5439 1.5481 1.1029 1.5263 1.3875 1.4633 1.5503 1.1044 1.1077 1.1113 1.108 1.5101 1.1087 1.1064 1.4195 1.4436 1.4557 1.4521 1.4791 1.5137 1.1037 1.1038 1.1005 1.4614 1.1052 1.1052 1.2338 1.4702 1.1054 1.105 1.1054 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 7 19 14 15 15 32 2 2 2 9 9 11 10 10 12 7 7 7 10 10 27 8 8 8 9 9 25 7 7 7 12 12 29 1 1 8 8 8 14 1 1 5 6 6 13 15 15 17 5 5 16 17 17 17 34 34 35 3 3 4 3 3 3 21 21 37 22 22 22 39 39 40 1 2 3 5 6 6 6 7 7 7 7 7 7 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 18 18 18 19 19 19 20 20 20 20 20 20 23 23 23 23 23 23 14 31 20 17 32 33 33 9 11 24 11 24 24 12 13 13 10 27 28 27 28 28 9 25 26 25 26 26 12 29 30 29 30 30 8 11 11 14 15 15 5 13 13 13 16 16 17 19 19 16 18 18 34 35 36 35 36 36 4 16 16 21 37 38 37 38 38 39 40 41 40 41 41 89.4278 108.3605 114.543 117.2494 118.0585 120.6505 121.2565 111.1694 111.19 103.77 110.0519 110.4013 110.1112 120.146 127.1444 112.6968 111.7361 109.5777 108.5039 109.5301 109.7437 107.6557 112.642 110.2557 110.1223 108.6906 107.7617 107.1857 109.6604 109.6647 109.0653 110.678 110.9399 106.7771 113.1859 120.3258 126.4834 112.9026 131.1416 115.9502 120.6464 111.7649 127.5887 119.7757 122.2261 117.9955 119.1485 123.2077 117.6413 122.0086 113.8684 124.1221 111.8798 111.9053 107.6008 105.5063 109.9861 109.9737 118.5334 113.8198 127.6468 108.4549 108.0748 108.087 112.1659 112.1715 107.7352 110.8392 111.3908 111.0034 107.9135 107.5845 107.9535 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A74 A75 A76 20 21 20 21 22 21 22 23 22 2 2 2 -1 -1 -2 182.4407 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 180.2083 179.4151 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 14 14 12 12 31 31 31 20 20 19 19 19 17 17 14 14 32 32 33 33 2 2 2 11 11 11 24 24 24 2 2 2 9 9 9 24 24 24 12 12 12 13 13 13 10 10 13 13 10 10 12 12 7 7 7 27 27 27 28 28 28 7 7 29 29 30 30 8 8 15 15 8 8 14 14 6 6 13 13 15 15 19 19 15 15 17 17 5 5 5 16 16 16 3 3 3 37 37 37 38 38 1 1 1 1 2 2 2 3 3 3 3 3 5 5 5 5 6 6 6 6 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 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 20 20 20 20 20 20 20 20 12 12 14 14 7 7 7 19 19 20 20 20 14 14 17 17 15 15 15 15 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 12 12 12 12 13 13 13 13 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 18 18 18 18 18 18 23 23 23 23 23 23 23 23 8 11 5 13 9 11 24 4 16 21 37 38 1 13 16 18 13 16 13 16 10 27 28 10 27 28 10 27 28 12 29 30 12 29 30 12 29 30 9 25 26 9 25 26 1 11 1 11 14 15 14 15 8 25 26 8 25 26 8 25 26 1 8 1 8 1 8 1 5 1 5 6 16 6 16 17 19 17 19 5 18 5 18 3 4 3 4 34 35 36 34 35 36 39 40 41 39 40 41 39 40 -0.011 -179.2567 -179.0903 0.8952 -76.6192 46.3697 164.7092 -0.1374 179.8158 -179.1946 -57.371 58.9678 -179.6908 0.3262 1.2501 -179.0584 -179.7942 0.8095 2.3163 -177.08 60.2482 -61.3366 -178.6257 -63.3923 175.0228 57.7338 174.8534 53.2685 -64.0205 -75.4889 162.7841 46.1802 48.1396 -73.5874 169.8087 170.0663 48.3394 -68.2645 -10.081 111.5225 -130.4023 168.5145 -69.882 48.1932 177.9313 -2.8785 -0.8552 178.335 -177.1218 3.7867 1.5617 -177.5298 42.6449 -79.8427 164.3149 164.2573 41.7698 -74.0727 -77.7589 159.7535 43.9111 162.4153 -16.7224 -76.467 104.3953 41.8773 -137.2604 -1.5484 178.4358 177.6907 -2.3251 2.3043 -178.2741 -176.765 2.6567 178.067 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 312.2584999999998 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2.042575 9.121005 10.292217 7.313806 6.589430 1.102890 3.967346 2.187952 3.517148 2.187968 3.453649 5.413810 5.974217 6.548132 7.862712 8.146778 9.599142 9.128680 10.540478 10.664781 10.973626 11.509396 0.000000 4.726814 2.859800 5.518546 7.079382 5.496934 3.004820 2.962098 2.176909 2.177796 1.111302 3.697883 3.200784 3.069345 4.322590 3.466735 4.896510 5.725106 7.218981 5.841318 6.844172 6.856549 7.155875 7.762137 3.896624 0.000000 4.760985 4.063791 5.238149 6.795972 5.354760 2.779549 3.483690 2.172722 2.163164 1.107998 3.921637 3.304862 2.935132 4.227527 3.243527 4.651197 5.515969 6.992935 5.564315 6.558938 6.595586 6.923339 7.566333 4.323537 1.786137 0.000000 5.703388 2.755584 7.606220 9.196856 7.196259 5.069451 2.178551 3.489382 1.104417 2.183600 3.491390 3.892715 4.822240 5.888159 5.500397 6.946537 7.646560 9.159256 7.954423 8.896213 8.771091 8.907198 9.288103 2.479422 2.394965 2.586621 0.000000 4.780336 3.433725 7.533557 8.837822 6.424046 5.067554 2.167095 2.959615 1.107749 2.188834 2.733881 3.096774 4.281207 5.130662 5.173580 6.516842 7.010800 8.480751 7.655147 8.901046 8.985198 9.288620 9.846007 2.533531 3.075104 2.394686 1.785767 0.000000 3.271830 3.429071 8.534112 9.254637 5.747832 6.227490 2.186573 3.214080 2.888440 3.616372 1.108704 2.166154 4.397851 4.510052 5.747932 6.821418 6.771220 8.104885 8.219410 10.017029 10.432096 10.971104 11.755034 2.452985 4.444732 4.270436 3.841699 2.647114 0.000000 3.011600 2.639123 8.680113 9.301003 5.628377 6.417130 2.177118 3.385481 3.482891 3.979164 1.106417 2.167717 4.472185 4.429249 5.859470 6.871391 6.724590 8.021855 8.297718 10.172077 10.635780 11.208802 12.026156 2.569505 4.445941 4.928423 4.325963 3.781000 1.778075 0.000000 4.046267 0.992690 7.320742 8.391183 5.713721 4.979833 2.022218 2.804185 2.800079 2.781362 2.571357 2.696796 3.884503 4.486315 4.858454 6.068865 6.392955 7.809336 7.273111 8.718180 8.948868 9.367259 10.047105 2.862200 2.526665 3.882229 3.234221 3.765724 3.639275 2.693928 0.000000 6.036360 6.550373 1.753395 3.811643 4.832519 1.026343 6.543600 4.114779 5.578602 4.069485 6.674504 5.452102 3.358463 4.491017 2.065100 2.652292 4.089486 5.204383 2.619655 3.009967 3.210882 3.874375 4.961613 7.559768 3.862969 3.619793 5.899932 5.977532 7.243103 7.436565 5.905150 0.000000 5.173103 4.909148 3.486055 5.269156 4.845735 1.014160 4.845156 2.766118 3.833059 2.348418 5.166165 4.149823 2.635002 4.032078 2.081789 3.396115 4.587106 5.979211 4.012862 4.787322 4.842682 5.266678 6.071966 5.828312 2.135828 2.002002 4.133224 4.326597 5.759344 5.984980 4.383299 1.778217 0.000000 5.867609 9.387010 4.361634 2.493914 3.169997 5.359195 9.152113 6.315683 8.758691 7.434443 8.316491 6.830844 4.889085 4.335623 4.314122 2.954852 2.180552 1.103734 2.980009 5.053983 6.449267 7.656305 9.104447 10.191395 7.730035 7.282099 9.600135 8.839687 8.635503 8.744594 8.566346 5.344535 6.288325 0.000000 5.865678 9.051175 4.347663 2.479776 3.165452 5.350699 9.091594 6.342446 8.861464 7.482540 8.329956 6.847170 4.905828 4.340217 4.318563 2.956334 2.180898 1.103773 2.970063 5.033508 6.423484 7.627075 9.072668 10.166356 7.559645 7.522361 9.655887 9.150331 8.848672 8.611026 8.137549 5.328884 6.270559 1.757254 0.000000 4.949266 8.856021 5.478125 3.828435 2.404847 5.897065 8.700851 6.076241 8.615307 7.418443 7.684732 6.265962 4.743313 3.755308 4.627967 3.485522 2.123675 1.100535 4.059518 6.386540 7.741041 8.925900 10.353808 9.711163 7.719963 7.522457 9.543972 8.757456 8.047762 7.903406 8.007722 6.130594 6.708618 1.805479 1.805374 0.000000 8.558350 9.821344 2.121885 2.579070 6.370986 4.553240 10.000550 7.382563 9.194827 7.654848 9.936883 8.552711 6.216003 6.774458 4.808745 4.078578 5.093441 5.210900 2.696234 1.105245 2.139207 3.266765 4.680518 11.063656 7.355958 7.280826 9.537210 9.602906 10.547189 10.537344 9.023944 3.676819 5.412938 5.072619 4.733775 6.293488 0.000000 8.581222 10.141848 2.122041 2.599567 6.397337 4.554899 10.063134 7.367667 9.095702 7.607361 9.938350 8.553326 6.213696 6.790900 4.809522 4.088508 5.115074 5.237597 2.708416 1.105241 2.139272 3.267997 4.681708 11.093470 7.530361 7.024463 9.476752 9.305268 10.380081 10.663939 9.424927 3.680819 5.424150 4.779655 5.078843 6.323668 1.785314 0.000000 11.891122 11.582769 5.589983 7.319785 10.421663 6.803317 11.681998 9.781883 10.439042 9.220832 12.197085 11.165843 9.208974 10.309954 7.892670 7.978106 9.350964 9.892523 6.947658 4.658832 3.263573 2.130612 1.105381 12.520681 8.801351 8.500432 10.277108 10.768693 12.698740 13.030862 11.112967 5.861518 7.052963 9.622348 9.676800 10.984071 5.146389 4.978061 0.000000 11.308196 10.547351 5.366398 7.277476 10.020667 6.240333 10.841118 9.127222 9.712138 8.505529 11.464112 10.497988 8.651668 9.804957 7.402207 7.638628 9.038653 9.709059 6.754896 4.682737 3.273497 2.137193 1.105044 11.674172 7.903233 7.947911 9.480479 10.205944 12.085258 12.217121 10.069082 5.365852 6.380042 9.639064 9.417410 10.776671 5.001871 5.357356 1.787291 0.000000 10.799799 10.086394 5.152576 7.238852 9.677733 5.702346 10.154916 8.493196 8.869933 7.754875 10.787460 9.878544 8.127567 9.356055 6.941335 7.329726 8.768146 9.558318 6.578841 4.689388 3.268334 2.132660 1.105390 10.936110 7.323729 7.022159 8.625055 9.208126 11.275339 11.649851 9.704002 4.891890 5.745390 9.394988 9.467803 10.610424 5.363361 5.175228 1.783828 1.787752 0.000000 0.3318419 0.1314085 0.0964296 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= 263 265 265 265 265 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 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 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= 15931 NPrTT= 80736 LenC2= 13160 LenP2D= 40569. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 6.39D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 264 264 264 264 264 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1389.96511929516 -1389.96960725825 -0.004487963093 -1390.27337272596 -0.303765467707 -1390.22012960604 0.053243119918 -1390.41746601978 -0.197336413743 -1390.42829702999 -0.010831010207 -1390.42982669571 -0.001529665719 -1390.43051467225 -0.000687976536 -1390.43055319211 -0.000038519867 -1390.43055552796 -0.000002335843 -1390.43059672180 -0.000041193844 -1390.43059689993 -0.000000178136 -1390.43059694634 -0.000000046400 -1390.43059725297 -0.000000306635 -1390.43059728265 -0.000000029675 -1390.43059728442 -0.000000001775 -1390.43059728469 -0.000000000270 -1390.43059728473 -0.000000000044 -1390.43059728473 0.000000000000 -1390.43059728 19 1.385760503134e+03 -7.297943741924e+03 2.503102753051e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=720367098. IVT= 247148 IEndB= 247148 NGot= 939524096 MDV= 229555299 LenX= 229555299 LenY= 229479782 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= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.80144348e-01 -2.35401916e+00 4.92164778e-02 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 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.024289871 0.033399333 0.007981829 -0.010279930 -0.006528496 -0.026883599 -0.014581315 -0.011900895 -0.012105489 0.047122593 0.042523313 0.027078790 -0.003825485 0.004037477 0.001314085 0.002113392 -0.011469890 -0.001306676 -0.006659132 -0.004218910 0.012543002 0.021095978 -0.007111654 -0.001902014 -0.002280607 -0.009960058 0.008984434 0.002891797 -0.009009547 -0.005404243 -0.018696441 -0.002737914 0.008701182 -0.002894418 -0.003583255 -0.000011331 -0.001954055 -0.001942255 -0.001233329 0.023491824 0.003216538 -0.002880149 0.002290548 -0.007708576 -0.001460041 -0.007088348 0.008905225 0.002756121 -0.009118330 -0.000587548 0.003584266 0.011551428 0.016444910 0.006999624 -0.032443660 -0.028556543 -0.016591412 0.006809380 0.010494091 -0.017344272 -0.000083460 0.024182107 -0.021971079 0.005460013 -0.020583516 0.015992946 0.005752762 -0.019047062 0.016672835 0.007988800 0.004284060 0.003268305 0.001384384 -0.002055432 0.000848079 -0.006523707 -0.001595252 0.000245279 -0.001514687 0.001766399 0.000297890 0.000399906 0.001488618 0.000561525 0.000626167 -0.000093391 -0.000818704 0.001707944 -0.003550980 0.001696041 0.006986798 0.005717934 -0.004336512 -0.000742362 0.006997295 -0.001309658 -0.004511771 -0.001203366 0.000462867 -0.001399431 0.000127337 -0.002840493 0.003026668 -0.000148416 -0.003146190 -0.005402962 -0.004187176 -0.001309362 0.006438473 0.000295204 0.004068060 -0.002603408 -0.004768220 -0.001626396 0.000274939 0.000056997 0.000088546 -0.000282230 -0.001317564 -0.000192855 -0.000238183 -0.000070921 0.000528096 0.047122593 0.011564695 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1390.45409787191 -1390.45412813497 -0.000030263061 -1390.45421804402 -0.000089909056 -1390.45421784775 0.000000196276 -1390.45421829864 -0.000000450889 -1390.45421861240 -0.000000313761 -1390.45421867125 -0.000000058854 -1390.45421867206 -0.000000000805 -1390.45421867236 -0.000000000300 -1390.45421867235 0.000000000010 -1390.45421867243 -0.000000000084 -1390.45421867 11 1.384531734397e+03 -7.217832169932e+03 2.463806793233e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=720367098. IVT= 247148 IEndB= 247148 NGot= 939524096 MDV= 229555299 LenX= 229555299 LenY= 229479782 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= 37675 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.112729 -18.814380 -18.761067 -18.759039 -14.019634 -13.992688 -10.033809 -9.985938 -9.984863 -9.965010 -9.962349 -9.955259 -9.943260 -9.930811 -9.930502 -9.930478 -9.928441 -9.927278 -9.926643 -9.920120 -9.918500 -9.910675 -9.874103 -7.714416 -5.736287 -5.731955 -5.725574 -1.008174 -0.930798 -0.930050 -0.882233 -0.856331 -0.806259 -0.746041 -0.735879 -0.724659 -0.712798 -0.695357 -0.683137 -0.665144 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2.360633 2.535738 2.562293 2.854000 2.905336 2.910947 3.045441 2.747194 3.420781 2.740633 2.855152 2.790503 2.741386 3.098999 2.858876 2.948361 3.061892 2.884107 2.817050 2.563345 2.524928 2.563879 3.029930 2.794079 2.909239 2.991338 2.751974 2.632785 2.994047 3.145918 3.091683 2.859286 3.154677 2.948856 3.233202 2.828273 2.817760 2.826452 3.208605 3.210242 2.952411 3.025913 2.924787 3.039626 3.155000 3.260157 4.097305 4.924817 5.103457 5.398237 13.839890 13.885946 13.862001 29.862084 57.407685 57.387667 57.418427 57.410067 57.395557 57.403614 57.410530 57.405533 57.378186 57.408581 57.389982 57.385993 57.387789 57.391944 57.387778 57.395695 57.439030 80.071193 80.067963 105.849104 105.846922 105.840231 495.411409 1.384531734397D+03 PT16041.600S Mon Nov 6 08:29:26 2017 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 S O O O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 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5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 1 S 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74107 1.22728 0.97884 1.00573 1.09001 0.86475 1.79338 1.79466 1.80707 0.21117 0.21089 0.20946 0.63985 0.65864 0.81017 0.38773 0.40591 0.85095 1.13237 0.85945 0.94716 0.91328 1.19562 1.22465 1.01288 0.40838 0.44918 0.30147 1.13241 0.85928 0.94500 0.91372 1.02553 1.10535 1.27977 0.28472 0.32953 0.49339 1.13252 0.85915 0.97301 0.86823 1.18138 1.16491 1.03436 0.32361 0.32231 0.39236 1.15969 0.83034 0.88059 0.75357 0.94692 1.11690 0.88618 -0.10220 0.20446 0.28902 1.15906 0.83127 0.81728 0.78373 1.03401 0.95621 1.16378 0.25497 0.16114 0.51958 1.17448 0.81411 0.74173 0.56906 0.93357 0.88552 0.71148 0.16978 0.08704 0.01451 1.17432 0.81380 0.74137 0.40827 0.89493 0.89135 0.81514 -0.14992 -0.17522 0.20602 1.17428 0.81418 0.72237 0.64218 0.84520 0.91685 0.90229 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0.81389 0.75141 0.33649 0.77565 0.93082 0.81604 0.18730 -0.00811 0.20518 1.17417 0.81441 0.72793 0.70390 0.93920 0.85978 0.94742 0.21059 0.14556 0.21847 0.51977 0.24221 0.51136 0.25755 0.51218 0.25795 0.51261 0.25423 0.51189 0.27437 0.50823 0.25862 0.50804 0.23667 0.48629 0.16490 0.46808 0.12716 0.49717 0.16249 0.50483 0.25515 0.50471 0.25457 0.50917 0.24852 0.50578 0.23356 0.50601 0.23397 0.50327 0.24193 0.50433 0.24215 0.50381 0.24438 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 S O O O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.312423 -0.444416 -0.368703 -0.251827 0.034541 -0.681030 -0.101278 0.379950 -0.449850 -0.548162 -0.484862 -0.451646 0.345861 -0.659488 0.227510 0.008941 0.032624 -0.748213 0.164895 -0.313397 -0.011288 0.016777 -0.741446 0.238022 0.231094 0.229879 0.233150 0.213741 0.233141 0.255291 0.348806 0.404754 0.340342 0.240018 0.240720 0.242314 0.260650 0.260025 0.254805 0.253523 0.251810 0.00000 6.52774347e-01 -2.35358415e+00 7.37583859e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.6592 -5.9822 1.8748 6.4849 -130.5909 -142.1516 -144.2184 -13.6470 -8.6069 -5.6388 8.3961 -3.1647 -5.2314 -13.6470 -8.6069 -5.6388 146.1943 -128.4009 9.2368 116.5781 -82.4844 61.2759 44.3055 -6.5807 24.6344 25.5573 -9280.6102 -3882.6518 -321.3312 -314.2652 -313.6320 -64.9131 35.7392 -103.3941 81.8424 -2162.3333 -1767.2922 -753.6801 -134.0546 -84.8392 67.8447 0 -1390.4542187 6.45E-9 1.146E-5 6.2422815,-2.3528429,-3.8894385,-10.1462347,-6.3990527,-4.1923244 C01 [X(C17H18N2O3S1)] 0.6527743 -2.3535842 0.7375839 @ 0.000005494 -0.000001293 -0.000010624 0.000021027 -0.000014239 -0.000013141 0.000027860 -0.000035859 -0.000010814 -0.000014169 -0.000013475 0.000003922 0.000010117 0.000007333 -0.000002241 -0.000005605 -0.000010082 0.000000749 -0.000016502 0.000011925 0.000006569 0.000005424 -0.000015994 -0.000024903 0.000000813 -0.000012280 0.000003459 0.000010078 0.000010898 0.000002622 0.000007171 -0.000008006 0.000007175 -0.000001609 0.000016071 0.000011435 -0.000001038 0.000005351 0.000013001 -0.000011563 -0.000007536 -0.000006199 0.000003375 0.000002201 0.000009500 0.000001426 -0.000016082 -0.000021989 -0.000014203 0.000002132 0.000032178 0.000010109 0.000000893 -0.000009663 0.000012844 0.000055045 0.000006408 -0.000045640 0.000022900 0.000009679 -0.000002020 -0.000003155 0.000003652 0.000001459 -0.000002878 0.000004412 0.000002381 -0.000004235 0.000000495 -0.000002673 0.000007579 0.000002247 -0.000009583 -0.000001057 -0.000004982 -0.000002876 0.000000275 -0.000004539 0.000001281 0.000003068 -0.000001643 -0.000004250 0.000003723 -0.000002180 -0.000006050 0.000000776 -0.000005657 0.000002136 0.000001436 -0.000006626 -0.000007887 0.000006429 -0.000005734 0.000004636 0.000002203 -0.000002773 -0.000003254 0.000001743 0.000000148 -0.000003520 -0.000004057 0.000002489 0.000005808 -0.000000042 -0.000001667 0.000001430 -0.000001531 -0.000006159 0.000013005 0.000001902 0.000007438 0.000010195 -0.000008928 -0.000000636 0.000000793 0.000001090 -0.000000609 -0.000006748 -0.000002301 0.000005342 0.000000327 -0.000001946 0.000009858 312.2584999999998 AuxInfo=1/0/N:23,18,22,21,9,10,20,11,17,7,8,12,16,13,15,14,19,6,5,2,4,3,1/CRV:3.2,4.2,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2,21.1/rA:41SOOO1N2NCC3CCCC3C3C3C3C3C3CC3CC2C2CHHHHHHHHHHHHHHHHHH/rB:;;;;;s2;;s7;s8s9;s7;s1s8s11;s8;s1s5s13;s6s13;s15;s5s16;s17;s3s4s16;s3;s20;s21;s22;s7;s10;s10;s9;s9;s11;s11;s2;s6;s6;s18;s18;s18;s20;s20;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000197690 EM64L-G09RevD.01 6-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C17H18N2O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 312.2584999999998 0 1 AuxInfo=1/0/N:23,18,22,21,9,10,20,11,17,7,8,12,16,13,15,14,19,6,5,2,4,3,1/CRV:3.2,4.2,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2,21.1/rA:41SOOO1N2NCC3CCCC3C3C3C3C3C3CC3CC2C2CHHHHHHHHHHHHHHHHHH/rB:;;;;;s2;;s7;s8s9;s7;s1s8s11;s8;s1s5s13;s6s13;s15;s5s16;s17;s3s4s16;s3;s20;s21;s22;s7;s10;s10;s9;s9;s11;s11;s2;s6;s6;s18;s18;s18;s20;s20;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12327.inp" -scrdir="/scratch/" chk=000197690-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000197690 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 32 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 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 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 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000299 0.000063 0.153974 0.027051 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.018276e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1979.0394608091 274 636 274 87 87 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 0 312.2584999999998 AuxInfo=1/0/N:23,18,22,21,9,10,20,11,17,7,8,12,16,13,15,14,19,6,5,2,4,3,1/CRV:3.2,4.2,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2,21.1/rA:41SOOO1N2NCC3CCCC3C3C3C3C3C3CC3CC2C2CHHHHHHHHHHHHHHHHHH/rB:;;;;;s2;;s7;s8s9;s7;s1s8s11;s8;s1s5s13;s6s13;s15;s5s16;s17;s3s4s16;s3;s20;s21;s22;s7;s10;s10;s9;s9;s11;s11;s2;s6;s6;s18;s18;s18;s20;s20;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.617946 0.000000 6.794176 8.059911 0.000000 6.836573 9.232191 2.313499 0.000000 2.758165 6.514791 4.898374 4.295404 0.000000 5.117055 5.619366 2.560379 4.255581 4.257130 0.000000 4.196598 1.476640 8.069317 9.206816 6.298763 5.558111 0.000000 2.682596 3.331598 5.408579 6.345351 3.709501 3.089910 2.900236 0.000000 4.643042 2.492122 7.198675 8.579868 6.243452 4.650978 1.543900 2.560262 0.000000 4.140732 3.005210 5.668258 7.074254 5.120542 3.117354 2.561257 1.526269 1.550345 0.000000 2.887239 2.495950 7.991141 8.761810 5.324746 5.648585 1.548122 2.587916 2.533640 3.054383 0.000000 1.813741 3.105580 6.625644 7.268916 3.875747 4.434998 2.500074 1.387474 2.838704 2.526178 1.510148 0.000000 2.685107 4.597540 4.298078 4.942363 2.485776 2.436844 4.339413 1.463341 3.964781 2.677330 3.833604 2.373455 0.000000 1.812822 5.233300 5.039726 5.042561 1.350806 3.692098 4.954017 2.402758 4.916726 3.872463 4.031704 2.551532 1.419535 0.000000 4.037779 5.600055 2.856175 3.764332 2.884607 1.373124 5.469759 2.646700 4.831943 3.338093 5.188606 3.780802 1.443595 2.427444 0.000000 4.558756 6.879462 2.439021 2.458045 2.460268 2.477188 6.778973 3.904423 6.237621 4.774004 6.305510 4.817652 2.485149 2.748744 1.455722 0.000000 4.007945 7.230657 3.768169 2.935454 1.360278 3.779506 7.085310 4.279161 6.796736 5.475750 6.313614 4.810036 2.840794 2.314662 2.507376 1.452101 0.000000 5.159244 8.671171 4.416348 2.738606 2.409991 5.093749 8.548713 5.777226 8.300995 6.988137 7.691099 6.208325 4.350479 3.660228 3.928710 2.620303 1.513716 0.000000 6.035813 8.082703 1.431867 1.257646 3.774308 2.999146 8.047193 5.212946 7.367110 5.849005 7.701969 6.236961 3.869756 4.224177 2.581770 1.479145 2.507869 2.988079 0.000000 8.264415 9.450691 1.500568 2.668615 6.213917 3.951911 9.502483 6.894346 8.573478 7.059344 9.479976 8.124821 5.797784 6.488444 4.356555 3.797925 4.974404 5.286923 2.467167 0.000000 9.060931 9.594277 2.403317 4.110385 7.299841 4.237207 9.683222 7.323402 8.626250 7.181757 9.884722 8.647812 6.448331 7.362384 5.030003 4.840066 6.158414 6.648925 3.711112 1.461440 0.000000 9.891613 9.933459 3.496546 5.340507 8.335081 4.865649 10.051618 7.926580 8.912114 7.558685 10.423197 9.292401 7.225759 8.266407 5.865183 5.887672 7.260608 7.840599 4.873230 2.694643 1.233844 0.000000 10.984083 10.518609 4.888772 6.808273 9.632161 5.874167 10.666314 8.822345 9.458329 8.234077 11.213444 10.206908 8.301062 9.444474 7.018452 7.215248 8.622402 9.275968 6.294846 4.164460 2.704008 1.470169 0.000000 5.049002 2.042575 9.121005 10.292216 7.313806 6.589429 1.102890 3.967345 2.187951 3.517148 2.187969 3.453648 5.413809 5.974217 6.548133 7.862712 8.146778 9.599141 9.128680 10.540478 10.664780 10.973626 11.509396 0.000000 4.726815 2.859800 5.518546 7.079381 5.496934 3.004820 2.962098 2.176910 2.177797 1.111302 3.697883 3.200784 3.069346 4.322591 3.466735 4.896510 5.725106 7.218980 5.841318 6.844172 6.856549 7.155874 7.762137 3.896624 0.000000 4.760984 4.063790 5.238150 6.795972 5.354760 2.779549 3.483689 2.172722 2.163163 1.107997 3.921636 3.304862 2.935132 4.227527 3.243528 4.651197 5.515969 6.992935 5.564315 6.558939 6.595586 6.923340 7.566334 4.323536 1.786137 0.000000 5.703388 2.755584 7.606220 9.196855 7.196258 5.069451 2.178551 3.489382 1.104418 2.183600 3.491390 3.892715 4.822239 5.888159 5.500397 6.946537 7.646560 9.159255 7.954423 8.896213 8.771091 8.907198 9.288103 2.479421 2.394965 2.586621 0.000000 4.780336 3.433725 7.533558 8.837822 6.424046 5.067555 2.167094 2.959616 1.107749 2.188835 2.733880 3.096774 4.281207 5.130663 5.173581 6.516843 7.010800 8.480752 7.655148 8.901046 8.985198 9.288621 9.846008 2.533531 3.075104 2.394686 1.785766 0.000000 3.271830 3.429072 8.534112 9.254637 5.747832 6.227490 2.186573 3.214080 2.888440 3.616373 1.108704 2.166154 4.397850 4.510052 5.747933 6.821419 6.771220 8.104885 8.219410 10.017029 10.432096 10.971104 11.755035 2.452985 4.444733 4.270435 3.841699 2.647115 0.000000 3.011600 2.639124 8.680113 9.301003 5.628377 6.417130 2.177118 3.385480 3.482891 3.979165 1.106418 2.167716 4.472184 4.429248 5.859470 6.871391 6.724589 8.021855 8.297718 10.172077 10.635780 11.208802 12.026157 2.569505 4.445942 4.928423 4.325964 3.781000 1.778075 0.000000 4.046267 0.992690 7.320742 8.391182 5.713721 4.979833 2.022218 2.804185 2.800078 2.781362 2.571358 2.696796 3.884504 4.486315 4.858454 6.068865 6.392955 7.809335 7.273112 8.718180 8.948867 9.367259 10.047105 2.862200 2.526666 3.882229 3.234221 3.765724 3.639276 2.693929 0.000000 6.036360 6.550373 1.753395 3.811643 4.832519 1.026343 6.543600 4.114779 5.578602 4.069485 6.674504 5.452102 3.358464 4.491018 2.065100 2.652292 4.089487 5.204383 2.619656 3.009967 3.210881 3.874375 4.961613 7.559768 3.862969 3.619793 5.899932 5.977532 7.243104 7.436565 5.905150 0.000000 5.173103 4.909147 3.486055 5.269156 4.845734 1.014159 4.845156 2.766118 3.833058 2.348417 5.166164 4.149823 2.635002 4.032078 2.081790 3.396115 4.587106 5.979210 4.012862 4.787323 4.842682 5.266678 6.071967 5.828312 2.135828 2.002002 4.133224 4.326597 5.759344 5.984980 4.383299 1.778218 0.000000 5.867609 9.387010 4.361633 2.493914 3.169997 5.359196 9.152112 6.315683 8.758691 7.434443 8.316490 6.830845 4.889085 4.335623 4.314121 2.954852 2.180552 1.103734 2.980008 5.053983 6.449267 7.656305 9.104446 10.191395 7.730035 7.282099 9.600135 8.839687 8.635503 8.744594 8.566346 5.344536 6.288325 0.000000 5.865678 9.051176 4.347662 2.479776 3.165453 5.350700 9.091594 6.342447 8.861465 7.482540 8.329956 6.847171 4.905829 4.340217 4.318563 2.956335 2.180899 1.103773 2.970063 5.033508 6.423484 7.627075 9.072668 10.166356 7.559645 7.522361 9.655887 9.150332 8.848672 8.611027 8.137549 5.328885 6.270559 1.757253 0.000000 4.949266 8.856022 5.478124 3.828435 2.404847 5.897065 8.700850 6.076241 8.615307 7.418444 7.684732 6.265962 4.743313 3.755308 4.627967 3.485522 2.123675 1.100535 4.059518 6.386539 7.741040 8.925899 10.353808 9.711163 7.719963 7.522457 9.543972 8.757456 8.047762 7.903406 8.007723 6.130594 6.708618 1.805478 1.805374 0.000000 8.558350 9.821344 2.121885 2.579070 6.370985 4.553240 10.000550 7.382563 9.194828 7.654848 9.936883 8.552711 6.216004 6.774459 4.808745 4.078578 5.093441 5.210900 2.696235 1.105246 2.139207 3.266765 4.680518 11.063656 7.355957 7.280827 9.537210 9.602906 10.547189 10.537344 9.023944 3.676820 5.412938 5.072619 4.733775 6.293488 0.000000 8.581222 10.141848 2.122041 2.599567 6.397336 4.554899 10.063134 7.367667 9.095703 7.607362 9.938350 8.553327 6.213696 6.790901 4.809522 4.088508 5.115074 5.237597 2.708416 1.105241 2.139272 3.267996 4.681708 11.093470 7.530361 7.024463 9.476752 9.305269 10.380082 10.663939 9.424927 3.680819 5.424150 4.779655 5.078843 6.323668 1.785315 0.000000 11.891122 11.582768 5.589983 7.319784 10.421662 6.803317 11.681998 9.781883 10.439042 9.220831 12.197085 11.165843 9.208974 10.309954 7.892670 7.978106 9.350964 9.892522 6.947658 4.658832 3.263573 2.130612 1.105381 12.520681 8.801350 8.500432 10.277108 10.768693 12.698740 13.030862 11.112967 5.861517 7.052963 9.622348 9.676800 10.984071 5.146389 4.978060 0.000000 11.308197 10.547351 5.366398 7.277476 10.020666 6.240333 10.841118 9.127223 9.712138 8.505529 11.464112 10.497988 8.651669 9.804957 7.402207 7.638628 9.038653 9.709059 6.754897 4.682737 3.273498 2.137194 1.105044 11.674173 7.903233 7.947912 9.480479 10.205944 12.085259 12.217122 10.069082 5.365852 6.380043 9.639064 9.417411 10.776671 5.001871 5.357356 1.787291 0.000000 10.799799 10.086394 5.152576 7.238852 9.677732 5.702345 10.154916 8.493196 8.869933 7.754875 10.787460 9.878543 8.127567 9.356055 6.941335 7.329726 8.768145 9.558318 6.578841 4.689388 3.268334 2.132660 1.105391 10.936109 7.323728 7.022160 8.625055 9.208125 11.275339 11.649851 9.704001 4.891889 5.745390 9.394988 9.467803 10.610423 5.363361 5.175228 1.783828 1.787752 0.000000 C17H18N2O3S 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 0 312.2584999999998 AuxInfo=1/0/N:23,18,22,21,9,10,20,11,17,7,8,12,16,13,15,14,19,6,5,2,4,3,1/CRV:3.2,4.2,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2,21.1/rA:41SOOO1N2NCC3CCCC3C3C3C3C3C3CC3CC2C2CHHHHHHHHHHHHHHHHHH/rB:;;;;;s2;;s7;s8s9;s7;s1s8s11;s8;s1s5s13;s6s13;s15;s5s16;s17;s3s4s16;s3;s20;s21;s22;s7;s10;s10;s9;s9;s11;s11;s2;s6;s6;s18;s18;s18;s20;s20;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3318420 0.1314085 0.0964296 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= 15931 NPrTT= 80736 LenC2= 13160 LenP2D= 40569. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 6.39D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 262 262 262 264 264 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1390.00612950089 -1389.93737641861 0.068753082282 -1390.26923711940 -0.331860700787 -1390.02912273326 0.240114386140 -1390.41193076693 -0.382808033668 -1390.44989376722 -0.037963000296 -1390.45329116074 -0.003397393520 -1390.45398951614 -0.000698355400 -1390.45405169985 -0.000062183705 -1390.45406069089 -0.000008991045 -1390.45424029962 -0.000179608722 -1390.45423839785 0.000001901770 -1390.45424113087 -0.000002733029 -1390.45424112237 0.000000008509 -1390.45424123236 -0.000000109995 -1390.45424124484 -0.000000012481 -1390.45424124596 -0.000000001122 -1390.45424124600 -0.000000000041 -1390.45424124603 -0.000000000023 -1390.45424125 19 1.384531551349e+03 -7.217831841527e+03 2.463806588123e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=720367550. IVT= 247600 IEndB= 247600 NGot= 939524096 MDV= 229554847 LenX= 229554847 LenY= 229479330 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= 37675 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= 939523408 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=720132214. 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= 37675 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= 1.63D-14 1.00D-09 XBig12= 7.46D+02 1.43D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.63D-14 1.00D-09 XBig12= 3.09D+02 4.83D+00. 123 vectors produced by pass 2 Test12= 1.63D-14 1.00D-09 XBig12= 1.77D+00 9.66D-02. 123 vectors produced by pass 3 Test12= 1.63D-14 1.00D-09 XBig12= 1.38D-03 4.91D-03. 92 vectors produced by pass 4 Test12= 1.63D-14 1.00D-09 XBig12= 2.28D-07 4.78D-05. 17 vectors produced by pass 5 Test12= 1.63D-14 1.00D-09 XBig12= 2.74D-11 4.99D-07. 2 vectors produced by pass 6 Test12= 1.63D-14 1.00D-09 XBig12= 3.30D-15 6.20D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 603 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 240.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 329.589 -2.417 273.108 -4.991 6.374 120.079 588.120 4.543 553.215 -10.177 14.339 200.149 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4113.300S Mon Nov 6 08:46:45 2017 -88.11274 -18.81440 -18.76106 -18.75905 -14.01964 -13.99269 -10.03382 -9.98594 -9.98486 -9.96501 -9.96235 -9.95526 -9.94326 -9.93081 -9.93050 -9.93048 -9.92844 -9.92727 -9.92664 -9.92012 -9.91850 -9.91068 -9.87410 -7.71442 -5.73629 -5.73196 -5.72558 -1.00818 -0.93080 -0.93006 -0.88223 -0.85633 -0.80626 -0.74605 -0.73588 -0.72466 -0.71280 -0.69536 -0.68314 -0.66514 -0.63963 -0.62438 -0.59146 -0.57825 -0.55551 -0.54916 -0.53033 -0.50460 -0.49162 -0.47561 -0.46164 -0.45298 -0.44058 -0.43921 -0.43295 -0.42569 -0.41329 -0.41273 -0.40382 -0.39811 -0.39669 -0.39583 -0.39263 -0.38267 -0.37615 -0.37228 -0.36064 -0.35087 -0.34386 -0.33532 -0.32953 -0.32567 -0.31937 -0.31632 -0.30801 -0.30140 -0.28171 -0.27716 -0.26826 -0.25302 -0.23685 -0.22893 -0.22711 -0.22487 -0.21989 -0.20892 -0.18632 -0.08084 -0.05753 -0.02643 -0.01645 -0.00771 0.00720 0.01617 0.03488 0.05595 0.06077 0.06876 0.08422 0.08929 0.09258 0.09840 0.10015 0.11238 0.11467 0.12106 0.12574 0.13279 0.13744 0.14319 0.15284 0.15442 0.15891 0.16552 0.16765 0.17059 0.17557 0.17942 0.18186 0.18813 0.19201 0.19646 0.19951 0.20532 0.20724 0.21062 0.21590 0.22391 0.23107 0.23324 0.23531 0.24029 0.24489 0.25227 0.26015 0.26737 0.27052 0.27971 0.28813 0.29154 0.30215 0.30337 0.31263 0.31564 0.32235 0.32330 0.33747 0.33935 0.34732 0.34969 0.35390 0.35481 0.36591 0.37415 0.37540 0.38116 0.38871 0.39087 0.40238 0.40498 0.41088 0.41749 0.42715 0.43122 0.43243 0.44300 0.45228 0.46250 0.46981 0.47748 0.48828 0.49832 0.50415 0.51475 0.51832 0.52171 0.54176 0.54646 0.55281 0.55890 0.57153 0.59689 0.60046 0.60912 0.61681 0.62624 0.62954 0.65410 0.65978 0.69365 0.70016 0.71062 0.72037 0.74732 0.75702 0.77229 0.80847 0.82054 0.82315 0.82925 0.84644 0.85242 0.87537 0.88338 0.90515 0.91067 0.91386 0.92235 0.92487 0.94645 0.96397 0.98539 0.99328 1.00049 1.01393 1.02473 1.03001 1.03030 1.06289 1.07501 1.08993 1.09976 1.10870 1.11004 1.11509 1.12152 1.13750 1.15137 1.16160 1.16655 1.17647 1.18598 1.20515 1.21263 1.24888 1.25216 1.28872 1.30807 1.33175 1.38260 1.39389 1.43757 1.46545 1.49337 1.69760 1.72280 1.76242 5.10120 5.12700 5.27201 7.54052 22.31484 22.35557 22.48205 22.52783 22.55154 22.57601 22.59333 22.59915 22.62120 22.63234 22.64224 22.66172 22.67261 22.69783 22.74210 22.80049 22.81174 31.50279 31.56644 41.51215 41.52030 41.56142 191.82169 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 S O O O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.312341 -0.444422 -0.368747 -0.251826 0.034503 -0.680995 -0.101244 0.379889 -0.449947 -0.548043 -0.484738 -0.451787 0.345851 -0.659472 0.227619 0.009045 0.032647 -0.748199 0.164827 -0.313415 -0.011173 0.016703 -0.741426 0.238021 0.231084 0.229854 0.233166 0.213759 0.233123 0.255272 0.348799 0.404736 0.340341 0.240018 0.240718 0.242319 0.260656 0.260022 0.254800 0.253517 0.251802 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 S O O O N N C C C C C C C C C C C C C C C C C 0.312341 -0.095623 -0.368747 -0.251826 0.034503 0.064082 0.136777 0.379889 -0.003022 -0.087105 0.003656 -0.451787 0.345851 -0.659472 0.227619 0.009045 0.032647 -0.025143 0.164827 0.207263 -0.011173 0.016703 0.018693 0.00000 -8.35361546e-01 -2.32671769e+00 -6.30754756e-01 3.29589260e+02 -2.41720106e+00 2.73108339e+02 -4.99096697e+00 6.37430985e+00 1.20078645e+02 -3.8547 -3.5997 -0.0016 -0.0010 -0.0008 6.2221 13.3021 22.5231 34.5961 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 13.2704 22.5112 34.5834 36.5076 43.1962 45.1599 83.6158 101.8903 121.4252 133.7396 175.9993 187.1526 192.6826 199.2668 228.0097 229.9224 257.4751 292.9470 298.3786 307.2726 325.6693 344.9927 345.9610 355.3347 365.0558 367.4916 377.9575 401.2103 418.9363 464.8463 474.1149 492.2770 502.5984 530.9514 546.6984 573.1106 610.8689 619.5283 633.6588 643.8851 689.0548 716.5444 734.9225 753.6633 790.5564 798.2105 815.7071 830.0906 875.0083 876.9353 900.3032 946.9206 961.7115 970.5952 977.3586 980.2650 991.2660 1019.2527 1030.4891 1034.6761 1042.3807 1066.4247 1094.8975 1108.5887 1149.9478 1165.0506 1168.2651 1171.2528 1185.1537 1189.4124 1203.2758 1256.8526 1285.3931 1296.9447 1305.8272 1333.5729 1343.3515 1347.9058 1351.5746 1361.2958 1371.7624 1394.8897 1399.1562 1402.8007 1419.2602 1443.8120 1455.6375 1456.7723 1458.1052 1458.6562 1460.0091 1462.7286 1477.6420 1514.8622 1554.7873 1575.8283 1605.5629 1617.5717 2293.8362 2943.9648 2976.0070 2979.6988 2990.5543 3000.6222 3005.3574 3009.2908 3035.7015 3060.1089 3060.6243 3066.9113 3069.0934 3070.4817 3080.5736 3122.9159 3408.8404 3534.5737 3669.7983 4.6854 1.0089 7.4040 4.4111 4.5044 4.4236 5.3724 4.3555 4.7148 4.6713 5.5886 4.8371 2.5547 3.3871 2.8385 1.3974 2.7511 4.9273 5.7610 6.4524 4.3386 2.9551 1.8665 4.2634 2.2740 2.1301 4.5759 3.9297 3.6777 6.0811 5.8753 1.2245 7.4731 5.1270 5.6517 5.1895 5.6651 6.3298 5.6685 4.6304 5.4369 4.9559 3.7142 1.2664 3.3656 6.0962 2.2081 5.2939 2.3454 8.8201 6.6233 3.0074 4.3543 1.6451 2.4150 2.7526 2.4925 2.9856 1.4064 1.3857 1.5911 2.1363 2.3414 1.9315 1.5039 1.6018 1.2277 2.4880 3.3465 1.0573 1.5483 1.5334 2.5514 1.5853 2.7273 1.8424 1.7345 2.9563 1.6413 2.6253 1.1786 4.8677 1.2701 1.2222 3.5493 1.1138 1.2397 1.1108 1.1029 1.1260 1.0411 1.0415 1.1543 4.7929 7.2160 5.4297 4.9504 1.5063 11.6602 1.0623 1.0631 1.0351 1.0709 1.0366 1.0564 1.0885 1.0972 1.1055 1.0907 1.0982 1.0981 1.0989 1.0955 1.1016 1.0580 1.0658 1.0917 0.0005 0.0003 0.0052 0.0035 0.0050 0.0053 0.0221 0.0266 0.0410 0.0492 0.1020 0.0998 0.0559 0.0792 0.0869 0.0435 0.1075 0.2491 0.3022 0.3589 0.2711 0.2072 0.1316 0.3172 0.1786 0.1695 0.3851 0.3727 0.3803 0.7742 0.7781 0.1748 1.1122 0.8516 0.9952 1.0043 1.2455 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