Gaussian 09 GINC-KIMIK2069 CBGUSER 000268614 EM64L-G09RevD.01 1-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 218.1885999999999 0 1 AuxInfo=1/0/N:9,18,17,8,6,16,15,7,14,13,3,12,11,10,4,5,2,1/CRV:2.3,3.3,6.3,7.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,18.2/rA:35N2CCC3C3CCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;s1s2;s2;s3;s4;s6s7;s2;s1s5;s5;s11;s10;s12s13;s11;s12;s15;s16s17;s3;s3;s6;s6;s7;s7;s8;s8;s9;s9;s9;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12987.inp" -scrdir="/scratch/" chk=000268614.chk nprocshared=4 mem=3GB #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 000268614 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 2 2 3 3 3 4 5 5 6 6 6 7 7 7 8 8 9 9 9 10 11 11 12 12 13 13 14 15 15 16 16 17 17 18 4 10 3 4 5 9 6 19 20 7 10 11 8 21 22 8 23 24 25 26 27 28 29 13 12 15 14 16 14 30 31 17 32 18 33 18 34 35 1.3114 1.4457 1.5375 1.5617 1.5243 1.5272 1.5368 1.1057 1.1089 1.4867 1.4044 1.4131 1.5362 1.1074 1.1071 1.5402 1.1097 1.1109 1.1061 1.1088 1.0967 1.098 1.0957 1.4134 1.4273 1.4332 1.4304 1.4336 1.3771 1.0888 1.09 1.3702 1.089 1.3707 1.0894 1.4277 1.0888 1.0885 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 3 3 3 4 4 5 2 2 2 6 6 19 1 1 2 2 2 10 3 3 3 8 8 21 4 4 4 8 8 23 6 6 6 7 7 25 2 2 2 27 27 28 1 1 5 5 5 12 11 11 14 10 10 14 12 12 13 11 11 17 12 12 18 15 15 18 16 16 17 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 10 4 5 9 5 9 9 6 19 20 19 20 20 2 7 7 10 11 11 8 21 22 21 22 22 8 23 24 23 24 24 7 25 26 25 26 26 27 28 29 28 29 29 5 13 13 12 15 15 14 16 16 14 30 30 13 31 31 17 32 32 18 33 33 18 34 34 17 35 35 106.8829 107.8147 114.0552 113.1057 99.3032 110.8249 110.8348 111.3011 110.104 109.3733 110.2151 109.932 105.7641 113.9885 126.742 119.0515 107.7593 131.6599 120.5645 112.4569 109.7358 109.3342 109.7313 109.4586 105.9117 108.622 109.952 111.1921 110.71 110.3827 105.9789 112.352 109.9407 109.6463 109.47 109.1589 106.0747 111.2212 111.3254 111.6238 106.929 107.7686 107.7558 111.9498 125.9043 122.1328 117.4704 123.3668 119.1625 120.424 118.7444 120.8316 117.8338 119.6569 122.5093 121.5735 118.3412 120.0853 120.5286 118.349 121.1224 120.7455 118.4529 120.8017 120.4413 120.9897 118.569 120.3776 120.9872 118.6352 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 10 10 4 4 4 4 4 5 5 5 9 9 9 3 3 5 5 9 9 3 3 4 4 9 9 3 3 3 4 4 4 5 5 5 2 2 2 19 19 19 20 20 20 1 1 1 2 2 2 2 2 11 11 2 2 10 10 3 3 3 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 1 1 5 5 5 5 15 15 5 5 12 12 11 11 16 16 11 11 14 14 10 10 30 30 11 11 32 32 12 12 33 33 15 15 34 34 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 4 4 10 10 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 11 11 11 11 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 13 13 13 13 12 12 12 12 15 15 15 15 14 14 14 14 16 16 16 16 14 14 14 14 17 17 17 17 18 18 18 18 18 18 18 18 2 7 5 13 6 19 20 6 19 20 6 19 20 1 7 1 7 1 7 10 11 10 11 10 11 27 28 29 27 28 29 27 28 29 8 21 22 8 21 22 8 21 22 8 23 24 8 23 24 1 13 1 13 12 15 12 15 7 25 26 7 25 26 7 25 26 6 25 26 6 25 26 6 25 26 14 30 14 30 14 16 14 16 17 32 17 32 13 31 13 31 18 33 18 33 12 31 12 31 18 34 18 34 17 35 17 35 16 35 16 35 1.3684 -173.1711 0.9962 179.6998 -51.6303 -174.155 70.0357 -160.8624 76.6129 -39.1963 71.2639 -51.2608 -167.07 -122.0332 52.9625 -2.9227 172.073 113.6873 -71.317 117.6415 -63.8648 3.2716 -178.2347 -113.3309 65.1628 64.8526 -176.0092 -55.5506 -173.939 -54.8007 65.6579 -64.6817 54.4565 174.9151 56.8054 -65.6333 178.6102 179.266 56.8274 -58.9291 -64.5351 173.0262 57.2697 122.2314 -116.4812 0.5743 -52.0608 69.2265 -173.718 -2.9081 178.3319 178.3989 -0.3611 -178.1109 2.1028 0.223 -179.5633 -56.048 -178.2263 65.5246 66.3932 -55.7851 -172.0342 -177.7821 60.0395 -56.2095 51.0289 173.4738 -70.8216 -69.792 52.6529 168.3575 173.1796 -64.3755 51.3292 -178.3953 1.5425 0.1848 -179.8774 0.0691 -179.9107 179.8647 -0.1151 179.8829 -0.0467 0.1001 -179.8296 -0.2444 179.8227 179.7351 -0.1979 0.0529 -179.961 -179.9269 0.0592 0.1163 -179.9518 -179.8196 0.1122 -0.0201 -179.9959 179.9076 -0.0682 0.0273 -179.9962 -179.9584 0.0181 -0.0447 179.9783 179.9317 -0.0453 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 210 210 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 35 35 35 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= 10153 NPrTT= 51789 LenC2= 9408 LenP2D= 31580. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 2.96D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00388 0.00509 0.00535 0.01000 0.01224 0.01280 0.01659 0.01685 0.01732 0.01755 0.01856 0.01924 0.01957 0.02018 0.02066 0.02074 0.02097 0.02169 0.02185 0.02282 0.02387 0.02690 0.03949 0.04246 0.04640 0.04805 0.05238 0.05516 0.05556 0.05626 0.06016 0.06206 0.06991 0.07604 0.08130 0.08229 0.08327 0.08853 0.09116 0.10950 0.12159 0.12827 0.14815 0.15528 0.15982 0.16000 0.16000 0.16000 0.16000 0.16005 0.16076 0.16282 0.17591 0.20623 0.21984 0.22359 0.22461 0.23159 0.24436 0.24755 0.24956 0.25157 0.27119 0.28020 0.28363 0.28543 0.29393 0.30145 0.32464 0.32629 0.32718 0.32740 0.32887 0.32925 0.32940 0.33039 0.33137 0.33904 0.34084 0.34192 0.34816 0.34886 0.34953 0.34961 0.35005 0.35055 0.36192 0.37222 0.38603 0.39017 0.39958 0.41143 0.42181 0.42455 0.44893 0.48706 0.48882 0.50318 0.60098 RFO step: Lambda=-1.07895037D-06. 1 2 3 0.00148824 0.00000119 0.00000000 0.00000100 0.00000084 0.00000084 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 2.50314 2.73038 2.96292 2.91455 2.88995 2.94558 2.93110 2.09211 2.09329 2.83210 2.66734 2.69776 2.92515 2.09465 2.09225 2.95140 2.09628 2.08447 2.09048 2.09388 2.08706 2.08653 2.08697 2.68745 2.75551 2.71625 2.71718 2.70877 2.63958 2.06718 2.07211 2.63915 2.06885 2.63927 2.07273 2.70418 2.07079 2.07010 1.85069 1.87217 2.00541 1.95533 1.74215 1.92876 1.94630 1.95726 1.91452 1.89314 1.92354 1.90588 1.86701 2.00025 2.17687 2.09961 1.86862 2.30846 2.10581 1.95894 1.92180 1.89959 1.91238 1.91204 1.85620 1.89619 1.92600 1.91845 1.89596 1.94356 1.88375 1.94947 1.92583 1.90879 1.91077 1.89648 1.87057 1.93031 1.92977 1.94448 1.88308 1.88610 1.88817 1.96231 2.18605 2.13479 2.04769 2.16882 2.06665 2.09650 2.07688 2.10980 2.06145 2.09124 2.13049 2.12010 2.06555 2.09754 2.11229 2.08328 2.08759 2.11403 2.07086 2.09829 2.10280 2.09459 2.08579 2.09370 2.10020 2.08928 -0.00416 -3.02366 0.02724 -3.12352 -0.88047 -3.02386 1.22577 -2.79942 1.34037 -0.69318 1.23906 -0.90433 -2.93789 -2.11320 0.91220 -0.01733 3.00807 2.03385 -1.22394 2.02778 -1.14086 0.03183 -3.13680 -2.00621 1.10834 1.10577 -3.09270 -0.99234 -3.09077 -1.00606 1.09431 -1.16969 0.91502 3.01538 0.98031 -1.15514 3.09973 3.11858 0.98314 -1.04517 -1.11855 3.02919 1.00088 2.09169 -2.11462 -0.03898 -0.92131 1.15557 -3.05197 -0.03845 3.11200 3.12640 -0.00633 -3.10378 0.04495 0.00776 -3.12669 -0.97437 -3.10409 1.12563 1.16641 -0.96331 -3.01677 -3.08665 1.06682 -0.98665 0.89300 3.03135 -1.21420 -1.20265 0.93570 2.97334 3.00831 -1.13653 0.90111 -3.13182 0.01047 -0.00026 -3.14116 -0.00309 3.14156 3.13180 -0.00674 3.14088 0.00839 0.00650 -3.12599 -0.00337 3.14093 3.13511 -0.00378 0.00204 -3.14087 -3.13647 0.00381 0.00505 -3.13930 -3.13726 0.00158 -0.00145 -3.14021 3.13102 -0.00774 0.00310 3.14157 -3.13715 0.00132 -0.00347 3.14123 3.13531 -0.00318 -0.00008 -0.00003 0.00004 0.00011 0.00000 -0.00013 -0.00004 0.00006 0.00000 -0.00005 0.00003 0.00013 0.00000 0.00005 -0.00001 -0.00001 -0.00002 0.00004 0.00004 0.00001 -0.00003 0.00000 0.00000 0.00009 -0.00009 0.00018 0.00005 0.00014 -0.00003 0.00001 0.00002 -0.00005 0.00000 -0.00005 0.00000 0.00018 0.00000 0.00002 0.00001 -0.00003 -0.00012 -0.00001 -0.00005 0.00007 0.00014 -0.00002 -0.00002 0.00000 0.00005 0.00001 -0.00003 0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00002 -0.00001 0.00002 0.00003 0.00002 -0.00002 -0.00004 0.00002 -0.00001 0.00003 0.00001 -0.00004 -0.00002 0.00011 0.00003 0.00004 -0.00007 -0.00006 -0.00005 0.00001 0.00004 -0.00005 0.00000 0.00000 0.00000 0.00001 0.00003 -0.00004 0.00002 -0.00003 0.00001 0.00002 -0.00004 0.00002 -0.00001 -0.00002 0.00003 -0.00002 0.00000 0.00002 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00012 0.00008 -0.00005 -0.00006 -0.00004 -0.00008 -0.00004 0.00009 0.00005 0.00010 0.00001 -0.00003 0.00002 0.00003 0.00007 -0.00014 -0.00010 0.00003 0.00007 -0.00002 -0.00002 0.00010 0.00010 -0.00001 -0.00001 -0.00002 -0.00002 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0.00014 0.00007 -0.00022 0.00017 0.00015 0.00004 0.00004 0.00000 0.00010 -0.00035 -0.00038 0.00071 0.00020 -0.00010 -0.00011 -0.00031 -0.00022 0.00021 0.00049 0.00018 -0.00032 -0.00036 0.00031 0.00009 -0.00011 -0.00013 -0.00002 -0.00015 0.00003 0.00021 -0.00024 -0.00005 0.00000 0.00005 -0.00004 0.00004 0.00000 0.00006 -0.00009 0.00003 0.00010 -0.00019 0.00009 -0.00003 -0.00003 0.00006 -0.00007 0.00011 -0.00004 -0.00004 -0.00009 0.00013 0.00004 -0.00016 0.00012 0.00013 -0.00004 -0.00010 -0.00034 -0.00122 -0.00131 -0.00097 -0.00012 -0.00021 0.00013 -0.00060 -0.00069 -0.00035 0.00142 0.00155 -0.00011 0.00002 0.00176 0.00189 -0.00128 -0.00038 0.00004 0.00095 -0.00167 -0.00077 -0.00122 -0.00113 -0.00133 -0.00166 -0.00157 -0.00177 -0.00046 -0.00038 -0.00058 0.00105 0.00093 0.00130 0.00080 0.00068 0.00105 0.00112 0.00099 0.00136 -0.00070 -0.00064 -0.00045 -0.00088 -0.00081 -0.00063 0.00002 0.00026 -0.00075 -0.00051 -0.00066 -0.00040 0.00035 0.00061 -0.00033 -0.00056 -0.00054 -0.00019 -0.00041 -0.00040 -0.00055 -0.00078 -0.00076 -0.00016 0.00009 -0.00042 -0.00074 -0.00049 -0.00100 -0.00022 0.00002 -0.00049 0.00058 0.00037 0.00031 0.00010 -0.00002 0.00009 -0.00026 -0.00015 -0.00015 -0.00022 0.00010 0.00004 -0.00018 0.00002 -0.00029 -0.00009 0.00013 0.00002 0.00023 0.00013 0.00003 -0.00017 0.00025 0.00004 -0.00003 0.00007 0.00003 0.00013 -0.00005 -0.00008 0.00005 0.00003 0.00000 0.00003 -0.00009 -0.00007 -0.00016 -0.00008 0.00010 0.00050 0.00005 -0.00064 -0.00021 0.00017 0.00002 -0.00019 0.00006 0.00025 -0.00002 0.00017 -0.00002 -0.00018 -0.00003 0.00014 0.00013 0.00004 -0.00008 -0.00003 -0.00002 0.00019 -0.00030 0.00040 0.00009 0.00034 -0.00012 0.00001 0.00003 -0.00015 0.00000 -0.00015 -0.00001 0.00043 -0.00002 0.00002 -0.00004 -0.00059 -0.00118 -0.00003 -0.00033 0.00092 0.00120 -0.00023 -0.00001 -0.00002 0.00035 0.00036 -0.00046 0.00016 0.00007 -0.00005 0.00015 -0.00020 0.00006 0.00012 0.00000 0.00024 -0.00001 0.00007 -0.00045 -0.00019 0.00053 0.00029 0.00012 -0.00012 -0.00062 -0.00014 0.00015 0.00044 0.00028 -0.00029 -0.00046 0.00053 0.00018 0.00012 -0.00035 -0.00019 -0.00033 0.00001 0.00018 -0.00019 0.00001 -0.00003 0.00002 0.00000 0.00009 -0.00009 0.00007 -0.00015 0.00007 0.00005 -0.00019 0.00014 -0.00003 -0.00017 0.00020 -0.00010 0.00000 0.00010 -0.00004 0.00013 -0.00008 0.00006 0.00002 -0.00008 0.00206 0.00031 -0.00090 -0.00141 -0.00073 -0.00101 -0.00044 0.00061 0.00034 0.00090 -0.00001 -0.00028 0.00028 -0.00063 0.00105 -0.00232 -0.00064 -0.00076 0.00092 0.00021 0.00098 0.00157 0.00234 0.00022 0.00099 -0.00064 -0.00062 -0.00083 -0.00079 -0.00077 -0.00098 -0.00002 0.00000 -0.00021 0.00059 0.00052 0.00092 0.00066 0.00059 0.00100 0.00052 0.00045 0.00085 0.00108 0.00143 0.00118 -0.00078 -0.00043 -0.00068 -0.00058 -0.00009 -0.00124 -0.00075 -0.00030 0.00001 0.00056 0.00087 -0.00015 -0.00052 -0.00031 -0.00007 -0.00044 -0.00023 -0.00058 -0.00095 -0.00074 0.00008 0.00037 -0.00019 -0.00053 -0.00023 -0.00080 0.00023 0.00053 -0.00004 0.00093 0.00070 0.00038 0.00015 -0.00004 0.00007 -0.00033 -0.00022 -0.00017 -0.00020 0.00014 0.00011 -0.00032 0.00006 -0.00044 -0.00006 0.00019 0.00004 0.00030 0.00016 0.00016 -0.00023 0.00039 0.00001 -0.00002 0.00007 0.00000 0.00010 -0.00007 -0.00014 0.00008 0.00001 -0.00002 0.00005 -0.00011 -0.00004 2.50299 2.73029 2.96301 2.91505 2.89000 2.94494 2.93089 2.09228 2.09331 2.83192 2.66740 2.69801 2.92513 2.09483 2.09223 2.95122 2.09624 2.08461 2.09060 2.09392 2.08698 2.08650 2.08694 2.68764 2.75521 2.71666 2.71727 2.70911 2.63946 2.06719 2.07214 2.63901 2.06885 2.63912 2.07272 2.70461 2.07076 2.07012 1.85065 1.87158 2.00423 1.95530 1.74182 1.92968 1.94750 1.95703 1.91451 1.89312 1.92389 1.90624 1.86655 2.00041 2.17694 2.09956 1.86877 2.30826 2.10587 1.95906 1.92180 1.89983 1.91237 1.91211 1.85575 1.89600 1.92654 1.91873 1.89609 1.94343 1.88313 1.94933 1.92598 1.90923 1.91105 1.89618 1.87011 1.93084 1.92996 1.94461 1.88272 1.88590 1.88784 1.96232 2.18623 2.13459 2.04770 2.16879 2.06667 2.09650 2.07697 2.10971 2.06152 2.09110 2.13056 2.12014 2.06536 2.09768 2.11225 2.08311 2.08778 2.11394 2.07086 2.09838 2.10276 2.09472 2.08571 2.09376 2.10022 2.08920 -0.00210 -3.02335 0.02634 -3.12493 -0.88120 -3.02487 1.22533 -2.79881 1.34071 -0.69228 1.23905 -0.90461 -2.93760 -2.11383 0.91325 -0.01965 3.00743 2.03308 -1.22302 2.02799 -1.13987 0.03340 -3.13446 -2.00599 1.10933 1.10513 -3.09332 -0.99317 -3.09155 -1.00683 1.09333 -1.16971 0.91502 3.01517 0.98090 -1.15462 3.10065 3.11925 0.98373 -1.04418 -1.11803 3.02964 1.00173 2.09277 -2.11319 -0.03780 -0.92209 1.15514 -3.05265 -0.03903 3.11190 3.12516 -0.00709 -3.10408 0.04496 0.00833 -3.12582 -0.97452 -3.10460 1.12532 1.16634 -0.96375 -3.01701 -3.08722 1.06588 -0.98738 0.89307 3.03172 -1.21440 -1.20318 0.93547 2.97254 3.00853 -1.13600 0.90107 -3.13090 0.01117 0.00012 -3.14100 -0.00313 -3.14156 3.13147 -0.00696 3.14071 0.00820 0.00664 -3.12587 -0.00369 3.14099 3.13468 -0.00383 0.00223 -3.14082 -3.13617 0.00396 0.00521 -3.13953 -3.13687 0.00159 -0.00147 -3.14014 3.13102 -0.00765 0.00303 3.14143 -3.13708 0.00133 -0.00348 3.14128 3.13520 -0.00322 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000183 0.000044 0.006123 0.001488 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.611778e-06 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 1 1 2 2 2 2 3 3 3 4 5 5 6 6 6 7 7 7 8 8 9 9 9 10 11 11 12 12 13 13 14 15 15 16 16 17 17 18 4 10 3 4 5 9 6 19 20 7 10 11 8 21 22 8 23 24 25 26 27 28 29 13 12 15 14 16 14 30 31 17 32 18 33 18 34 35 1.3246 1.4449 1.5679 1.5423 1.5293 1.5587 1.5511 1.1071 1.1077 1.4987 1.4115 1.4276 1.5479 1.1084 1.1072 1.5618 1.1093 1.1031 1.1062 1.108 1.1044 1.1041 1.1044 1.4221 1.4582 1.4374 1.4379 1.4334 1.3968 1.0939 1.0965 1.3966 1.0948 1.3966 1.0968 1.431 1.0958 1.0954 -DE/DX = -0.0001|-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 = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-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 = 0.0002|-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 4 3 3 3 4 4 5 2 2 2 6 6 19 1 1 2 2 2 10 3 3 3 8 8 21 4 4 4 8 8 23 6 6 6 7 7 25 2 2 2 27 27 28 1 1 5 5 5 12 11 11 14 10 10 14 12 12 13 11 11 17 12 12 18 15 15 18 16 16 17 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 10 4 5 9 5 9 9 6 19 20 19 20 20 2 7 7 10 11 11 8 21 22 21 22 22 8 23 24 23 24 24 7 25 26 25 26 26 27 28 29 28 29 29 5 13 13 12 15 15 14 16 16 14 30 30 13 31 31 17 32 32 18 33 33 18 34 34 17 35 35 106.0368 107.2675 114.9017 112.0322 99.8179 110.51 111.5147 112.1429 109.6939 108.4688 110.211 109.1988 106.9719 114.606 124.7253 120.2989 107.0638 132.2648 120.6542 112.239 110.1109 108.8385 109.5715 109.5517 106.3523 108.6438 110.3517 109.9189 108.6306 111.3576 107.9306 111.6964 110.342 109.3657 109.4792 108.6602 107.1759 110.5985 110.5678 111.4107 107.8924 108.0654 108.1843 112.4319 125.2517 122.3142 117.3241 124.2644 118.4103 120.1208 118.9962 120.8828 118.1124 119.8195 122.0681 121.4726 118.3472 120.18 121.0251 119.363 119.6098 121.1252 118.6518 120.223 120.4817 120.0112 119.5069 119.9602 120.3326 119.707 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-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 = 0.0001|-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 = -0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 10 10 4 4 4 4 4 5 5 5 9 9 9 3 3 5 5 9 9 3 3 4 4 9 9 3 3 3 4 4 4 5 5 5 2 2 2 19 19 19 20 20 20 1 1 1 2 2 2 2 2 11 11 2 2 10 10 3 3 3 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 1 1 5 5 5 5 15 15 5 5 12 12 11 11 16 16 11 11 14 14 10 10 30 30 11 11 32 32 12 12 33 33 15 15 34 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 4 4 10 10 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 11 11 11 11 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 13 13 13 13 12 12 12 12 15 15 15 15 14 14 14 14 16 16 16 16 14 14 14 14 17 17 17 17 18 18 18 18 18 18 18 2 7 5 13 6 19 20 6 19 20 6 19 20 1 7 1 7 1 7 10 11 10 11 10 11 27 28 29 27 28 29 27 28 29 8 21 22 8 21 22 8 21 22 8 23 24 8 23 24 1 13 1 13 12 15 12 15 7 25 26 7 25 26 7 25 26 6 25 26 6 25 26 6 25 26 14 30 14 30 14 16 14 16 17 32 17 32 13 31 13 31 18 33 18 33 12 31 12 31 18 34 18 34 17 35 17 35 16 35 16 -0.2382 -173.2429 1.5607 -178.9646 -50.4471 -173.2543 70.2315 -160.3952 76.7976 -39.7166 70.9928 -51.8144 -168.3286 -121.0777 52.265 -0.9928 172.3498 116.5309 -70.1265 116.1831 -65.3663 1.8239 -179.7255 -114.9472 63.5034 63.3561 -177.1988 -56.8567 -177.0879 -57.6428 62.6994 -67.0185 52.4266 172.7688 56.1674 -66.1847 177.6015 178.6817 56.3296 -59.8841 -64.088 173.5599 57.3462 119.8447 -121.1588 -2.2332 -52.787 66.2095 -174.865 -2.2032 178.3044 179.1296 -0.3628 -177.8334 2.5757 0.4448 -179.1461 -55.8272 -177.851 64.4941 66.8304 -55.1934 -172.8483 -176.8519 61.1243 -56.5306 51.1649 173.6835 -69.5687 -68.9069 53.6117 170.3595 172.3633 -65.1181 51.6297 -179.4403 0.5996 -0.0149 -179.9749 -0.177 -180.002 179.4387 -0.3864 179.9594 0.4809 0.3726 -179.1059 -0.193 179.962 179.6287 -0.2163 0.1171 -179.9583 -179.7065 0.218 0.2892 -179.8686 -179.7517 0.0905 -0.0829 -179.9209 179.3943 -0.4437 0.1778 179.999 -179.7456 0.0756 -0.1987 179.979 179.6401 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 0 218.1885999999999 AuxInfo=1/0/N:9,18,17,8,6,16,15,7,14,13,3,12,11,10,4,5,2,1/CRV:2.3,3.3,6.3,7.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,18.2/rA:35N2CCC3C3CCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;s1s2;s2;s3;s4;s6s7;s2;s1s5;s5;s11;s10;s12s13;s11;s12;s15;s16s17;s3;s3;s6;s6;s7;s7;s8;s8;s9;s9;s9;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.413298 0.000000 3.466863 1.537497 0.000000 1.311399 1.561719 2.504410 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6.687806 4.640578 2.817762 1.458151 0.000000 2.545974 3.736504 4.801124 3.584852 2.482112 5.960035 4.988126 5.807973 4.711272 1.422136 2.899708 2.472991 0.000000 3.782858 4.332467 5.286165 4.610011 2.835116 6.645813 6.084659 6.765987 5.173334 2.417763 2.509570 1.437867 1.396806 0.000000 4.905150 3.266293 3.595316 4.651623 2.532720 5.072682 5.897413 6.040618 3.539289 3.809340 1.437379 2.487299 4.335640 3.806563 0.000000 5.688891 5.183796 5.821436 6.085404 3.774561 7.356801 7.553460 7.960311 5.704932 4.251179 2.491446 1.433422 3.780259 2.497596 2.836915 0.000000 6.156028 4.660079 4.912818 6.015342 3.796778 6.385037 7.289062 7.404247 4.841443 4.932258 2.466939 2.852257 5.158639 4.290109 1.396579 2.448372 0.000000 6.490959 5.470281 5.894647 6.632820 4.289355 7.425112 8.026047 8.272450 5.793429 5.115035 2.863314 2.464749 4.937402 3.778170 2.454729 1.396641 1.430993 0.000000 4.406333 2.203163 1.107095 3.472596 3.005322 2.194989 4.037782 3.529289 2.773323 4.178832 3.401989 4.796900 5.372042 5.602907 3.106008 5.649695 4.309952 5.462579 0.000000 3.457479 2.187645 1.107723 2.806188 2.711750 2.182405 3.428648 2.844851 3.526026 3.395077 3.453842 4.570536 4.526111 4.995402 3.779460 5.632874 4.998976 5.816459 1.780074 0.000000 4.617226 2.887580 2.194714 3.312311 4.371527 1.108443 2.870037 2.185001 2.926183 5.120753 5.309234 6.692108 6.529098 7.182568 5.296865 7.766644 6.595235 7.733662 2.514241 3.100885 0.000000 5.007573 3.534933 2.177312 3.896322 4.751526 1.107171 3.528049 2.183799 4.190669 5.440016 5.590115 6.882715 6.747724 7.356440 5.578429 7.905213 6.793014 7.874974 2.516716 2.485016 1.773560 0.000000 3.225393 2.971027 3.486072 2.152436 4.260415 2.877104 1.109301 2.185582 3.024184 4.298285 5.590406 6.680749 5.631995 6.670240 6.172784 8.002654 7.560657 8.384172 4.324058 4.144501 2.731187 3.876657 0.000000 2.629868 3.554708 4.001180 2.142240 4.469660 3.533127 1.103053 2.216034 4.233552 4.015464 5.894121 6.734634 5.162379 6.402452 6.765050 8.143611 8.138325 8.755434 5.056055 4.206482 3.895494 4.369920 1.789049 0.000000 4.486107 4.049590 3.530047 3.443158 5.380557 2.193246 2.194375 1.106232 4.605539 5.524720 6.626668 7.780846 6.850061 7.848517 7.042837 9.049651 8.403741 9.325758 4.366432 3.853126 2.497470 2.534366 2.472549 2.584886 0.000000 3.531178 3.451539 2.850151 2.795695 4.429556 2.182038 2.185039 1.108035 4.559800 4.428083 5.639401 6.630126 5.625547 6.599353 6.229553 7.900653 7.544491 8.299921 3.853972 2.674481 3.094969 2.490686 3.088531 2.488354 1.781973 0.000000 4.366002 2.204701 2.874383 3.510973 2.869703 3.675752 4.270937 4.620067 1.104424 4.041575 3.195782 4.547137 5.176246 5.359189 2.943002 5.384826 4.122782 5.222382 2.611031 3.805305 3.331947 4.487224 4.052049 5.284084 5.380291 5.301600 0.000000 3.415717 2.204098 3.550724 2.782480 2.754389 4.166085 3.594315 4.526359 1.104142 3.357247 3.525670 4.588275 4.462816 4.956809 3.929087 5.669708 5.136083 5.901837 3.810340 4.365450 3.889293 5.202174 3.272029 4.393894 5.271071 5.223924 1.785547 0.000000 3.986636 2.214974 2.835183 2.835973 3.513950 2.879348 3.001182 3.474084 1.104375 4.280670 4.404898 5.719473 5.615796 6.200039 4.505949 6.792886 5.798899 6.832966 3.064192 3.880587 2.279635 3.859346 2.474460 4.014356 4.019201 4.390283 1.787696 1.788813 0.000000 2.809547 4.542254 5.604545 4.055873 3.462635 6.613615 5.305095 6.226151 5.520782 2.183182 3.993137 3.475684 1.093904 2.184074 5.429410 4.678949 6.230234 5.919085 6.286875 5.278403 7.214344 7.409037 5.988400 5.251303 7.206567 5.964090 6.101695 5.187747 6.338474 0.000000 4.700007 5.427018 6.358143 5.633700 3.931430 7.718818 7.087496 7.792501 6.236372 3.421199 3.491952 2.183351 2.166414 1.096512 4.668937 2.707279 4.906713 4.099858 6.655728 6.007063 8.275591 8.405627 7.688628 7.322235 8.870074 7.566308 6.394393 5.954056 7.269692 2.528913 0.000000 5.029778 2.967265 3.030576 4.486422 2.787117 4.375426 5.534980 5.525132 3.034526 4.188783 2.192679 3.481441 4.994588 4.695560 1.094787 3.931591 2.158675 3.444983 2.317541 3.447170 4.470739 4.832149 5.706547 6.504968 6.446996 5.838707 2.278482 3.664380 3.840969 6.069685 5.635185 0.000000 6.313745 6.118533 6.803653 6.875773 4.645162 8.330064 8.363851 8.834087 6.678006 4.872910 3.480913 2.183000 4.104069 2.711004 3.933753 1.096842 3.446576 2.166998 6.695631 6.539438 8.780171 8.883129 8.852310 8.862600 9.932878 8.707854 6.416672 6.551137 7.774411 4.821875 2.457062 5.028420 0.000000 7.065599 5.336399 5.400815 6.784063 4.691741 6.778363 7.956622 7.949352 5.350340 5.917270 3.459366 3.948004 6.232454 5.385841 2.163828 3.435226 1.095814 2.189342 4.615090 5.565982 6.891992 7.081672 8.154086 8.874033 8.889090 8.146829 4.474993 5.734080 6.201922 7.310605 5.982752 2.485609 4.344957 0.000000 7.572324 6.548228 6.913908 7.727912 5.384793 8.436119 9.116442 9.331931 6.810928 6.182383 3.958685 3.458393 5.907805 4.662561 3.440765 2.167008 2.191215 1.095449 6.409667 6.819814 8.725854 8.833195 9.461734 9.850509 10.378489 9.348005 6.169209 6.906425 7.834841 6.839796 4.797529 4.340264 2.501979 2.513581 0.000000 0.8800836 0.3102385 0.2503194 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= 210 210 210 210 210 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 10153 NPrTT= 51789 LenC2= 9386 LenP2D= 31446. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 3.13D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 210 210 210 210 210 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -711.504135160653 -711.604740443955 -0.100605283302 -711.779659547881 -0.174919103926 -711.781481956945 -0.001822409065 -711.791417746296 -0.009935789351 -711.791959264375 -0.000541518079 -711.791972773938 -0.000013509563 -711.791983504514 -0.000010730575 -711.792058195572 -0.000074691059 -711.792058401458 -0.000000205886 -711.792058450448 -0.000000048989 -711.792058613188 -0.000000162740 -711.792058637887 -0.000000024699 -711.792058638288 -0.000000000401 -711.792058638375 -0.000000000087 -711.792058638375 -0.000000000001 -711.792058638 16 7.086597402789e+02 -4.189963446262e+03 1.500722720638e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754171. IVT= 158576 IEndB= 158576 NGot= 402653184 MDV= 137868094 LenX= 137868094 LenY= 137821857 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.92403309e-01 -1.05684417e+00 3.22009914e-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 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 0.002698162 0.012826038 -0.003022083 0.003444479 0.017430471 -0.006044654 0.001341648 -0.006729643 -0.008519850 0.007903666 -0.013486743 0.004249953 -0.006765624 0.001609904 0.001552582 -0.003261276 -0.007272082 -0.002478604 -0.007918531 0.013010159 0.004847236 -0.008054942 -0.003726282 -0.005684895 -0.001402978 -0.003339785 0.009777698 -0.008949750 -0.001926738 0.000503852 -0.007599136 -0.009811849 0.002026209 0.014121772 0.007529050 -0.002092269 -0.012602659 0.007502914 0.000670071 0.013681389 -0.001642894 -0.001024018 -0.015736846 0.004258836 0.001554791 -0.005194437 0.017482257 -0.001090224 0.015386010 -0.007695396 -0.000851678 0.006427668 -0.016762350 0.000848685 -0.000004885 -0.001446966 0.000529305 -0.001314833 0.000921964 0.000620190 -0.000786415 -0.000222205 0.000675005 0.000109289 -0.000058573 -0.000165827 -0.000088447 -0.003135258 -0.000858193 0.004186770 -0.002045315 0.000554024 -0.000658269 -0.000249240 0.000347875 0.001415152 0.000311051 0.000616139 0.003154349 -0.004164651 -0.000108045 0.000542640 0.003511646 0.002502130 -0.005184506 -0.002390103 0.001676176 -0.000470100 0.003477866 -0.000365968 0.003649878 0.002431877 -0.000626485 -0.000899097 -0.003819078 0.000112583 0.003750749 0.003163185 -0.000674894 0.000127671 -0.004900655 0.000396017 0.004951437 -0.000641409 -0.000452834 0.017482257 0.006084283 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -711.796883131816 -711.796988193024 -0.000105061208 -711.796988172288 0.000000020736 -711.797192556955 -0.000204384667 -711.797191961086 0.000000595869 -711.797192995376 -0.000001034291 -711.797193094101 -0.000000098725 -711.797193116483 -0.000000022382 -711.797193118091 -0.000000001609 -711.797193118319 -0.000000000228 -711.797193118324 -0.000000000005 -711.797193118327 -0.000000000003 -711.797193118 12 7.080523969714e+02 -4.166951333681e+03 1.489589738716e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754171. IVT= 158576 IEndB= 158576 NGot= 402653184 MDV= 137868094 LenX= 137868094 LenY= 137821857 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= 23005 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 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 -13.990121 -9.937739 -9.927532 -9.924314 -9.918698 -9.914875 -9.907086 -9.906398 -9.905991 -9.905712 -9.905476 -9.905106 -9.904739 -9.902921 -9.902743 -9.902482 -9.901555 -9.897429 -0.872824 -0.788730 -0.756072 -0.737995 -0.716883 -0.685220 -0.674030 -0.657484 -0.640617 -0.612171 -0.574917 -0.556764 -0.542420 -0.527648 -0.518660 -0.475732 -0.460001 -0.454674 -0.432753 -0.421047 -0.410813 -0.396163 -0.394541 -0.386747 -0.382449 -0.372381 -0.363497 -0.360537 -0.355330 -0.344428 -0.341689 -0.334149 -0.317841 -0.314672 -0.310546 -0.304116 -0.297110 -0.288640 -0.278895 -0.274331 -0.263633 -0.248138 -0.210616 -0.205122 -0.185872 -0.075649 -0.052663 -0.021739 -0.001285 0.061520 0.070212 0.088928 0.095359 0.101346 0.104837 0.112808 0.119832 0.121021 0.128995 0.129114 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1.342234 1.383913 1.419185 1.422139 1.449036 1.478153 1.528400 22.310706 22.479345 22.493229 22.569501 22.575118 22.592557 22.614145 22.626180 22.643102 22.665879 22.677094 22.686639 22.699732 22.745976 22.769637 22.783036 22.829333 31.568346 22.046265 15.953359 15.956615 15.952544 15.953105 15.953538 15.955325 15.957553 15.951490 15.954037 15.954387 15.955746 15.954360 15.956582 15.958260 15.954248 15.958111 15.956203 1.739083 1.505700 1.395518 1.570915 1.471185 1.568656 1.571283 1.557606 1.667147 1.447911 1.466741 1.481760 1.537431 1.400176 1.338801 1.361562 1.286403 1.253540 1.151466 1.161168 1.150111 1.175916 1.312126 1.151331 1.170844 1.165518 1.288302 1.208987 1.247217 1.210441 1.093546 1.238461 1.378865 1.258775 1.183265 1.435358 1.346693 1.129515 1.415317 1.463323 1.236378 1.157468 1.274804 1.826307 1.291549 1.480915 1.520322 1.578511 1.515345 1.664421 1.171962 1.136686 1.055037 1.111182 1.250077 1.271004 1.136279 1.195889 1.289572 1.128996 1.158008 1.144116 1.084257 1.486531 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3.193577 2.900839 4.040189 57.411122 57.408113 57.417894 57.407079 57.403275 57.405656 57.397240 57.411703 57.398710 57.378023 57.395713 57.395332 57.403813 57.406696 57.396351 57.390534 57.388545 80.066284 7.080523969714D+02 PT1645.600S Thu Mar 1 08:49:33 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 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 -0.011051 0.088033 -0.444649 0.118066 0.175517 -0.426558 -0.550823 -0.403380 -0.776936 -0.056863 0.205673 0.421574 -0.373914 -0.474793 -0.385131 -0.455374 -0.288043 -0.245170 0.205297 0.226636 0.198182 0.217716 0.223982 0.242103 0.216976 0.217436 0.230395 0.246186 0.221148 0.260270 0.243475 0.228981 0.244212 0.229989 0.230836 0.00000 -9.91487 -9.90709 -9.90640 -9.90599 -9.90571 -9.90548 -9.90511 -9.90474 -9.90292 -9.90274 -9.90248 -9.90156 -9.89743 -0.87282 -0.78873 -0.75607 -0.73799 -0.71688 -0.68522 -0.67403 -0.65748 -0.64062 -0.61217 -0.57492 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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 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 -13.99012 -9.93774 -9.92753 -9.92431 -9.91870 -9.91487 -9.90709 -9.90640 -9.90599 -9.90571 -9.90548 -9.90511 -9.90474 -9.90292 -9.90274 -9.90248 -9.90156 -9.89743 -0.87282 -0.78873 -0.75607 -0.73799 -0.71688 -0.68522 -0.67403 -0.65748 -0.64062 -0.61217 -0.57492 -0.55676 -0.54242 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.15988 0.83016 0.89425 0.77748 0.93902 1.11252 0.83561 0.02396 0.17636 0.27640 1.17432 0.81373 0.71469 0.63407 0.85738 0.88166 0.85721 -0.01773 -0.00943 0.01118 1.17432 0.81413 0.72260 0.66315 0.87265 0.88744 0.88580 0.08765 0.16090 0.16848 1.17452 0.81379 0.77138 0.40755 0.92311 0.86983 0.71879 -0.08362 0.08165 0.20318 1.17432 0.81369 0.74646 0.43499 0.90710 0.91098 0.78580 -0.13796 -0.03511 0.22094 1.17429 0.81423 0.72183 0.63877 0.85268 0.88115 0.92116 0.06892 0.13862 0.20943 1.17423 0.81418 0.72208 0.66652 0.87324 0.92459 0.89137 0.13801 0.18345 0.15819 1.17432 0.81426 0.72448 0.63048 0.90593 0.85600 0.88440 0.17342 0.07685 0.16034 1.17425 0.81422 0.72247 0.73397 0.92988 0.91219 0.86111 0.22262 0.22971 0.15702 1.17440 0.81378 0.76294 0.42789 0.85732 0.92778 0.79332 0.05362 0.02398 0.22284 1.17433 0.81370 0.74878 0.51337 0.91370 0.91697 0.78036 -0.14436 -0.13624 0.20278 1.17435 0.81380 0.75357 0.44951 0.91608 0.91459 0.77473 -0.22657 -0.19507 0.20032 1.17436 0.81403 0.74982 0.55962 0.91809 0.94326 0.76056 0.03038 0.17891 0.23811 1.17438 0.81399 0.75084 0.58181 0.93528 0.91303 0.76407 0.20638 0.08448 0.25255 1.17436 0.81396 0.75096 0.54876 0.93434 0.91561 0.76814 0.11692 0.12431 0.25368 1.17438 0.81398 0.75146 0.57163 0.91901 0.93447 0.75819 0.11415 0.16586 0.25168 1.17441 0.81410 0.75281 0.53866 0.91616 0.93344 0.75563 -0.01193 0.15054 0.24767 1.17440 0.81415 0.75286 0.53528 0.93092 0.91565 0.76105 0.13131 -0.01460 0.24515 0.51498 0.28071 0.51208 0.26381 0.51447 0.28708 0.51336 0.27024 0.51044 0.27014 0.51045 0.24536 0.51486 0.26894 0.51298 0.27132 0.51147 0.26285 0.50938 0.24732 0.51238 0.27008 0.51326 0.23027 0.51575 0.24415 0.51888 0.25595 0.51630 0.24309 0.51640 0.25835 0.51615 0.25659 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 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 -0.025624 0.082919 -0.437118 0.119828 0.178765 -0.421085 -0.545866 -0.400497 -0.757450 -0.057862 0.216598 0.424684 -0.367144 -0.476817 -0.401028 -0.454816 -0.271480 -0.246178 0.204311 0.224109 0.198455 0.216403 0.219416 0.244182 0.216207 0.215702 0.225678 0.243303 0.217546 0.256469 0.240097 0.225171 0.240606 0.225255 0.227261 0.00000 -2.20442904e-01 -1.07163053e+00 3.24979147e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5603 -2.7238 0.0826 2.7821 -93.3867 -103.8351 -109.0623 6.7809 -1.2211 -1.4034 8.7081 -1.7404 -6.9676 6.7809 -1.2211 -1.4034 36.7063 4.8749 -0.1140 36.5598 -3.8679 -6.0720 -9.3153 4.2181 -2.8041 -3.2544 -3959.2029 -1384.2308 -397.6196 -31.0990 -38.6606 -8.1763 -3.7828 1.3360 19.5412 -922.0964 -825.1597 -327.3584 -4.7787 -2.3858 -0.8061 0 -711.7971931 4.313E-9 1.229E-4 6.4742246,-1.2939639,-5.1802607,5.0414451,-0.9078765,-1.0434289 C01 [X(C17H17N1)] -0.2204429 -1.0716305 0.0324979 @ -0.000006773 -0.000065638 0.000163182 0.000084826 -0.000119288 0.000822086 -0.000115408 0.000045545 -0.000091486 -0.000055358 0.000140117 -0.000432318 -0.000145412 0.000068407 -0.000189975 0.000089996 0.000122255 -0.000034601 0.000169257 -0.000082813 -0.000006567 0.000075929 -0.000041918 0.000038124 -0.000000671 -0.000030844 -0.000323609 -0.000160373 0.000015171 -0.000032659 0.000129030 0.000180521 -0.000044691 -0.000191733 -0.000096009 0.000022544 0.000136748 0.000005021 -0.000020812 -0.000069890 0.000073768 0.000012855 0.000113178 -0.000199009 -0.000018088 0.000171827 -0.000063715 0.000000178 -0.000186609 -0.000117529 0.000033972 0.000089278 0.000189466 -0.000025519 0.000085347 -0.000027180 -0.000027322 0.000049609 -0.000020197 -0.000000672 -0.000021521 -0.000055219 0.000015219 -0.000028032 -0.000025159 0.000034819 -0.000055247 0.000050396 -0.000017881 -0.000067086 0.000012507 0.000027159 -0.000045835 -0.000005188 -0.000049849 -0.000039195 0.000046220 -0.000001762 -0.000036600 0.000007347 0.000078129 -0.000002486 -0.000035280 0.000030555 0.000015227 -0.000004248 0.000044034 -0.000021751 0.000008580 0.000008266 0.000026889 -0.000004315 -0.000002675 -0.000017439 0.000013727 -0.000008006 -0.000004074 0.000015475 0.000003991 0.000019877 0.000007159 -0.000005383 0.000014474 -0.000008135 -0.000001241 218.1885999999999 AuxInfo=1/0/N:9,18,17,8,6,16,15,7,14,13,3,12,11,10,4,5,2,1/CRV:2.3,3.3,6.3,7.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,18.2/rA:35N2CCC3C3CCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;s1s2;s2;s3;s4;s6s7;s2;s1s5;s5;s11;s10;s12s13;s11;s12;s15;s16s17;s3;s3;s6;s6;s7;s7;s8;s8;s9;s9;s9;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000268614 EM64L-G09RevD.01 1-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C17H17N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 218.1885999999999 0 1 AuxInfo=1/0/N:9,18,17,8,6,16,15,7,14,13,3,12,11,10,4,5,2,1/CRV:2.3,3.3,6.3,7.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,18.2/rA:35N2CCC3C3CCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;s1s2;s2;s3;s4;s6s7;s2;s1s5;s5;s11;s10;s12s13;s11;s12;s15;s16s17;s3;s3;s6;s6;s7;s7;s8;s8;s9;s9;s9;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14443.inp" -scrdir="/scratch/" chk=000268614-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 000268614 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000773 0.000131 0.019619 0.004483 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.329943e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1257.5120014586 214 500 214 63 63 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 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 0 218.1885999999999 AuxInfo=1/0/N:9,18,17,8,6,16,15,7,14,13,3,12,11,10,4,5,2,1/CRV:2.3,3.3,6.3,7.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,18.2/rA:35N2CCC3C3CCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;s1s2;s2;s3;s4;s6s7;s2;s1s5;s5;s11;s10;s12s13;s11;s12;s15;s16s17;s3;s3;s6;s6;s7;s7;s8;s8;s9;s9;s9;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.415489 0.000000 3.479008 1.567909 0.000000 1.324607 1.542312 2.504531 0.000000 2.374095 1.529295 2.610809 2.349863 0.000000 4.089960 2.587941 1.551070 2.890028 3.944992 0.000000 2.502461 2.637628 3.030415 1.498686 3.789407 2.573485 0.000000 3.543320 3.047340 2.572792 2.486335 4.310530 1.547924 1.561813 0.000000 3.481667 1.558733 2.592600 2.548136 2.552809 3.208147 3.257735 3.838399 0.000000 1.444852 2.365983 3.509388 2.213506 1.411495 4.590062 3.672328 4.477092 3.449658 0.000000 3.716401 2.704336 3.436023 3.769966 1.427592 4.933921 5.180249 5.557676 3.349960 2.466798 0.000000 4.256288 3.956981 4.751990 4.707181 2.464806 6.240522 6.190685 6.687806 4.640578 2.817763 1.458151 0.000000 2.545974 3.736504 4.801124 3.584852 2.482112 5.960035 4.988126 5.807974 4.711272 1.422136 2.899709 2.472991 0.000000 3.782858 4.332468 5.286165 4.610012 2.835116 6.645813 6.084660 6.765988 5.173335 2.417763 2.509571 1.437868 1.396806 0.000000 4.905150 3.266293 3.595316 4.651623 2.532720 5.072683 5.897414 6.040618 3.539289 3.809341 1.437379 2.487299 4.335641 3.806564 0.000000 5.688890 5.183796 5.821435 6.085404 3.774560 7.356800 7.553460 7.960310 5.704932 4.251179 2.491446 1.433421 3.780259 2.497596 2.836915 0.000000 6.156027 4.660078 4.912818 6.015341 3.796777 6.385037 7.289062 7.404247 4.841443 4.932259 2.466939 2.852257 5.158639 4.290108 1.396579 2.448371 0.000000 6.490959 5.470281 5.894647 6.632820 4.289355 7.425112 8.026047 8.272450 5.793429 5.115036 2.863314 2.464749 4.937402 3.778171 2.454729 1.396641 1.430992 0.000000 4.406332 2.203163 1.107095 3.472595 3.005322 2.194989 4.037782 3.529289 2.773323 4.178832 3.401988 4.796899 5.372042 5.602907 3.106008 5.649695 4.309951 5.462578 0.000000 3.457479 2.187645 1.107723 2.806188 2.711751 2.182405 3.428648 2.844851 3.526026 3.395078 3.453842 4.570536 4.526111 4.995403 3.779460 5.632874 4.998975 5.816459 1.780074 0.000000 4.617226 2.887579 2.194714 3.312311 4.371527 1.108443 2.870037 2.185000 2.926183 5.120752 5.309233 6.692108 6.529097 7.182567 5.296864 7.766643 6.595234 7.733662 2.514241 3.100884 0.000000 5.007572 3.534933 2.177312 3.896321 4.751525 1.107170 3.528049 2.183799 4.190669 5.440016 5.590115 6.882714 6.747724 7.356440 5.578429 7.905212 6.793013 7.874974 2.516715 2.485015 1.773559 0.000000 3.225393 2.971027 3.486073 2.152436 4.260416 2.877104 1.109301 2.185582 3.024184 4.298284 5.590406 6.680748 5.631995 6.670240 6.172784 8.002654 7.560657 8.384172 4.324058 4.144501 2.731187 3.876656 0.000000 2.629868 3.554709 4.001180 2.142240 4.469661 3.533128 1.103053 2.216035 4.233552 4.015464 5.894122 6.734634 5.162379 6.402453 6.765051 8.143611 8.138325 8.755434 5.056055 4.206483 3.895494 4.369920 1.789049 0.000000 4.486107 4.049590 3.530046 3.443158 5.380557 2.193246 2.194375 1.106232 4.605538 5.524720 6.626667 7.780845 6.850061 7.848517 7.042837 9.049650 8.403740 9.325757 4.366432 3.853125 2.497469 2.534365 2.472549 2.584887 0.000000 3.531178 3.451539 2.850151 2.795695 4.429556 2.182038 2.185039 1.108035 4.559800 4.428082 5.639401 6.630125 5.625547 6.599353 6.229553 7.900652 7.544491 8.299921 3.853972 2.674481 3.094969 2.490686 3.088531 2.488354 1.781974 0.000000 4.366001 2.204701 2.874383 3.510972 2.869703 3.675752 4.270937 4.620066 1.104424 4.041575 3.195782 4.547136 5.176246 5.359189 2.943002 5.384825 4.122782 5.222382 2.611031 3.805305 3.331947 4.487223 4.052049 5.284084 5.380291 5.301600 0.000000 3.415717 2.204098 3.550724 2.782480 2.754389 4.166085 3.594316 4.526359 1.104142 3.357246 3.525670 4.588275 4.462816 4.956809 3.929086 5.669708 5.136082 5.901837 3.810340 4.365450 3.889293 5.202174 3.272030 4.393895 5.271070 5.223925 1.785546 0.000000 3.986636 2.214974 2.835184 2.835973 3.513951 2.879349 3.001183 3.474084 1.104375 4.280670 4.404899 5.719474 5.615796 6.200040 4.505949 6.792887 5.798899 6.832966 3.064192 3.880587 2.279635 3.859345 2.474460 4.014356 4.019201 4.390283 1.787696 1.788813 0.000000 2.809548 4.542255 5.604546 4.055873 3.462636 6.613615 5.305096 6.226151 5.520783 2.183182 3.993138 3.475685 1.093904 2.184074 5.429410 4.678949 6.230234 5.919086 6.286876 5.278403 7.214344 7.409037 5.988400 5.251303 7.206567 5.964091 6.101695 5.187748 6.338475 0.000000 4.700007 5.427019 6.358142 5.633700 3.931430 7.718818 7.087496 7.792501 6.236373 3.421199 3.491952 2.183351 2.166414 1.096512 4.668937 2.707278 4.906712 4.099857 6.655728 6.007063 8.275591 8.405627 7.688628 7.322235 8.870075 7.566307 6.394393 5.954056 7.269693 2.528914 0.000000 5.029778 2.967265 3.030576 4.486422 2.787117 4.375426 5.534981 5.525133 3.034527 4.188783 2.192679 3.481440 4.994588 4.695560 1.094786 3.931590 2.158675 3.444983 2.317541 3.447170 4.470739 4.832149 5.706547 6.504969 6.446996 5.838707 2.278482 3.664380 3.840970 6.069686 5.635184 0.000000 6.313744 6.118533 6.803653 6.875773 4.645162 8.330064 8.363851 8.834087 6.678007 4.872911 3.480914 2.183000 4.104069 2.711004 3.933753 1.096843 3.446576 2.166998 6.695630 6.539438 8.780171 8.883128 8.852310 8.862600 9.932878 8.707853 6.416672 6.551137 7.774412 4.821875 2.457062 5.028420 0.000000 7.065599 5.336400 5.400815 6.784064 4.691741 6.778363 7.956623 7.949352 5.350341 5.917271 3.459366 3.948004 6.232454 5.385841 2.163828 3.435226 1.095814 2.189341 4.615091 5.565982 6.891992 7.081672 8.154086 8.874034 8.889090 8.146829 4.474993 5.734080 6.201923 7.310606 5.982752 2.485609 4.344956 0.000000 7.572324 6.548229 6.913908 7.727912 5.384793 8.436119 9.116442 9.331931 6.810929 6.182383 3.958684 3.458393 5.907805 4.662560 3.440765 2.167008 2.191215 1.095449 6.409667 6.819814 8.725854 8.833195 9.461734 9.850509 10.378489 9.348005 6.169209 6.906425 7.834842 6.839796 4.797528 4.340264 2.501979 2.513580 0.000000 C17H17N 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 0 218.1885999999999 AuxInfo=1/0/N:9,18,17,8,6,16,15,7,14,13,3,12,11,10,4,5,2,1/CRV:2.3,3.3,6.3,7.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,18.2/rA:35N2CCC3C3CCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;s1s2;s2;s3;s4;s6s7;s2;s1s5;s5;s11;s10;s12s13;s11;s12;s15;s16s17;s3;s3;s6;s6;s7;s7;s8;s8;s9;s9;s9;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8800836 0.3102385 0.2503194 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= 10153 NPrTT= 51789 LenC2= 9386 LenP2D= 31446. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 3.13D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 210 210 210 210 210 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -711.526955063674 -711.621411330113 -0.094456266439 -711.784617434844 -0.163206104731 -711.785848335465 -0.001230900621 -711.796332838095 -0.010484502630 -711.796900072605 -0.000567234510 -711.796915943752 -0.000015871148 -711.796928741595 -0.000012797842 -711.797166322736 -0.000237581141 -711.797166515812 -0.000000193077 -711.797166546126 -0.000000030313 -711.797166766454 -0.000000220328 -711.797166795899 -0.000000029445 -711.797166796512 -0.000000000613 -711.797166796649 -0.000000000136 -711.797166796650 -0.000000000001 -711.797166796651 -0.000000000001 -711.797166797 17 7.080525353501e+02 -4.166951536505e+03 1.489589832900e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=269754527. IVT= 158932 IEndB= 158932 NGot= 402653184 MDV= 137867738 LenX= 137867738 LenY= 137821501 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= 23005 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 402652616 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=269605909. 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 9.51D-15 1.00D-09 XBig12= 6.12D+02 1.48D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 9.51D-15 1.00D-09 XBig12= 1.27D+02 1.69D+00. 105 vectors produced by pass 2 Test12= 9.51D-15 1.00D-09 XBig12= 6.56D-01 6.75D-02. 105 vectors produced by pass 3 Test12= 9.51D-15 1.00D-09 XBig12= 2.84D-04 1.53D-03. 62 vectors produced by pass 4 Test12= 9.51D-15 1.00D-09 XBig12= 4.39D-08 2.20D-05. 8 vectors produced by pass 5 Test12= 9.51D-15 1.00D-09 XBig12= 4.35D-12 1.47D-07. 2 vectors produced by pass 6 Test12= 9.51D-15 1.00D-09 XBig12= 2.06D-15 4.32D-09. InvSVY: IOpt=1 It= 1 EMax= 5.68D-14 Solved reduced A of dimension 492 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 190.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 268.090 -10.473 198.854 -7.497 -4.097 105.289 491.604 -37.742 446.173 -26.319 -16.764 174.205 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2743.800S Thu Mar 1 09:01:08 2018 -13.99012 -9.93774 -9.92753 -9.92431 -9.91870 -9.91487 -9.90708 -9.90639 -9.90599 -9.90571 -9.90547 -9.90510 -9.90474 -9.90292 -9.90274 -9.90248 -9.90155 -9.89743 -0.87282 -0.78873 -0.75607 -0.73799 -0.71688 -0.68522 -0.67403 -0.65748 -0.64062 -0.61217 -0.57492 -0.55676 -0.54242 -0.52765 -0.51866 -0.47573 -0.46000 -0.45467 -0.43275 -0.42105 -0.41081 -0.39616 -0.39454 -0.38675 -0.38245 -0.37238 -0.36350 -0.36054 -0.35533 -0.34443 -0.34169 -0.33415 -0.31784 -0.31467 -0.31055 -0.30412 -0.29711 -0.28864 -0.27890 -0.27433 -0.26363 -0.24814 -0.21062 -0.20512 -0.18587 -0.07565 -0.05266 -0.02174 -0.00129 0.06152 0.07021 0.08893 0.09536 0.10135 0.10484 0.11281 0.11983 0.12102 0.12900 0.12912 0.13456 0.13907 0.14118 0.14562 0.16099 0.16659 0.17095 0.17425 0.18207 0.18965 0.19061 0.19621 0.20199 0.20570 0.21062 0.21819 0.22414 0.22941 0.23404 0.23952 0.25583 0.26264 0.26724 0.27191 0.27446 0.28102 0.28915 0.29779 0.30116 0.30619 0.31803 0.33781 0.33868 0.34565 0.35345 0.35630 0.36535 0.36653 0.37310 0.37825 0.38029 0.38561 0.39293 0.39700 0.40228 0.40374 0.40911 0.41579 0.42556 0.43564 0.43603 0.44063 0.45103 0.45719 0.47099 0.47696 0.48622 0.49672 0.51234 0.51907 0.53032 0.54113 0.55061 0.57518 0.58038 0.59232 0.59542 0.60411 0.62486 0.63093 0.63699 0.64246 0.65723 0.67180 0.67726 0.70475 0.73281 0.73780 0.74999 0.79805 0.83120 0.83940 0.85548 0.90717 0.92557 0.93749 0.94700 0.95343 0.95619 0.97981 0.98681 0.99615 1.00367 1.01525 1.02103 1.04199 1.07616 1.10352 1.12085 1.13050 1.13327 1.14656 1.16824 1.17295 1.18590 1.20799 1.21385 1.23770 1.26010 1.28551 1.31481 1.34223 1.38391 1.41918 1.42214 1.44903 1.47815 1.52840 22.31071 22.47935 22.49323 22.56950 22.57512 22.59256 22.61415 22.62618 22.64310 22.66588 22.67710 22.68664 22.69973 22.74598 22.76964 22.78304 22.82933 31.56835 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 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 -0.025639 0.083005 -0.437175 0.119905 0.178764 -0.420931 -0.545951 -0.400620 -0.757449 -0.057853 0.216474 0.424773 -0.367190 -0.476830 -0.400966 -0.454858 -0.271500 -0.246170 0.204304 0.224102 0.198419 0.216390 0.219464 0.244206 0.216226 0.215733 0.225677 0.243305 0.217540 0.256474 0.240096 0.225164 0.240605 0.225258 0.227249 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 N C C C C C C C C C C C C C C C C C -0.025639 0.083005 -0.008769 0.119905 0.178764 -0.006123 -0.082280 0.031339 -0.070927 -0.057853 0.216474 0.424773 -0.110716 -0.236734 -0.175802 -0.214253 -0.046242 -0.018921 0.00000 -2.48642035e-01 -1.06583251e+00 6.99681330e-03 2.68090316e+02 -1.04732897e+01 1.98854100e+02 -7.49672106e+00 -4.09713269e+00 1.05288807e+02 -4.4309 -1.5989 -0.0006 -0.0005 -0.0005 11.5321 70.8209 73.3693 138.3475 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 70.8180 73.2781 138.2839 149.7473 169.2426 197.4701 210.2543 228.3554 274.2730 285.6203 316.3499 347.9307 368.9523 386.7061 430.3582 434.7694 475.9667 509.7182 536.0202 548.8399 571.3497 583.8544 607.7464 657.1258 678.3543 706.6008 739.5124 751.7640 759.9041 802.2551 806.7718 834.8967 840.6114 844.6211 880.8035 896.8631 913.6910 940.1062 954.9170 964.0088 972.4571 974.9791 989.5367 999.3568 1025.2708 1030.7088 1079.7126 1095.0837 1109.6930 1123.0468 1138.3170 1144.5497 1156.7771 1174.7024 1203.5922 1222.6837 1238.9187 1241.0132 1250.2215 1268.6083 1296.6787 1310.6083 1325.7037 1338.8391 1343.2207 1369.1705 1386.5379 1395.0613 1416.1267 1441.5004 1445.3097 1451.2133 1460.1013 1467.5855 1473.4396 1475.7486 1482.1794 1526.7101 1547.6136 1575.3355 1597.6209 1631.4775 2972.7532 2978.7641 2982.8468 2984.5138 2986.9221 3033.0698 3042.3794 3052.3207 3072.8811 3081.6818 3087.4559 3119.6089 3127.9189 3130.6397 3148.8663 3163.1723 3165.3885 3.9170 3.5193 2.9109 3.3586 4.5721 1.2495 2.4909 2.2880 2.8279 4.1126 2.6455 2.6564 3.1175 3.9416 3.2170 3.7987 2.4334 5.4129 3.5422 3.8240 3.2274 4.8574 3.6728 5.4254 3.3370 3.1961 5.8795 3.8566 1.3776 2.8878 1.5829 1.8758 2.0002 3.4238 1.7379 1.4941 2.2579 2.7226 1.3548 4.1690 1.9226 1.3837 1.3546 1.9643 2.2225 2.3130 1.9330 1.5319 1.8730 2.3014 1.5222 1.6755 1.6256 1.1140 2.1493 1.9605 2.3358 1.7115 1.3164 1.7407 1.5817 1.5385 1.4587 1.6820 1.4483 2.4258 1.2213 4.4225 3.8181 3.6972 2.2745 1.1079 1.0822 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