Gaussian 09 GINC-KIMIK2032 CBGUSER 000118054 EM64L-G09RevD.01 3-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 212.16259999999988 0 1 AuxInfo=1/0/N:16,11,17,14,15,6,12,13,7,8,10,9,4,5,2,3,1/E:(4,5)(7,8)/CRV:3.3,4.3,5.3,7.3,8.3,12.3,14.3,16.2/rA:37ONN2CC3CCCC3CCC3C3C3C3CC3HHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2s3s4;;s2s6;s3s6;s4;s1;s10;s9;s9;s12;s13;s11;s14s15;s4;s6;s6;s7;s7;s8;s8;s2;s10;s10;s11;s11;s12;s13;s14;s15;s16;s16;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28131.inp" -scrdir="/scratch/" chk=000118054.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 000118054 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 3 3 4 4 4 6 6 6 6 7 7 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 16 17 4 10 5 7 25 5 8 5 9 18 7 8 19 20 21 22 23 24 12 13 11 26 27 16 28 29 14 30 15 31 17 32 17 33 34 35 36 37 1.4475 1.4469 1.4165 1.4882 1.0213 1.3018 1.4729 1.535 1.5114 1.1185 1.5379 1.5408 1.1042 1.1065 1.1164 1.1094 1.1132 1.1131 1.4035 1.4 1.5298 1.1027 1.1063 1.5239 1.1085 1.109 1.3964 1.0907 1.3982 1.0917 1.3997 1.0884 1.3979 1.0882 1.0966 1.097 1.0962 1.0879 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 5 5 7 5 1 1 1 5 5 9 2 2 3 7 7 7 8 8 19 2 2 2 6 6 21 3 3 3 6 6 23 4 4 12 1 1 1 11 11 26 10 10 10 16 16 28 9 9 14 9 9 15 12 12 17 13 13 17 11 11 11 34 34 35 14 14 15 1 2 2 2 3 4 4 4 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 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 16 16 16 17 17 17 10 7 25 25 8 5 9 18 9 18 18 3 4 4 8 19 20 19 20 20 6 21 22 21 22 22 6 23 24 23 24 24 12 13 13 11 26 27 26 27 27 16 28 29 28 29 29 14 30 30 15 31 31 17 32 32 17 33 33 34 35 36 35 36 36 15 37 37 114.9767 117.2406 115.4944 115.6487 118.9949 106.9216 107.1403 110.0807 112.0588 110.248 110.2823 126.8907 114.9594 118.0941 110.1862 110.0739 110.2231 110.4748 109.6789 106.1295 112.8154 106.6764 110.0168 109.5655 110.5446 106.9842 113.0628 106.7222 108.9888 110.5348 110.5344 106.7343 118.7518 121.112 120.1281 110.2797 110.1186 101.0925 112.6505 112.2542 109.8544 111.1938 110.0594 109.3195 110.2102 110.5761 105.3181 119.748 120.0022 120.248 119.8236 119.5316 120.6448 120.1943 119.8264 119.9793 120.1589 119.7937 120.0473 111.7831 110.9808 111.8424 107.171 107.6289 107.1856 119.9469 119.9792 120.0738 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 4 4 4 7 7 25 25 5 5 5 25 25 25 8 8 5 5 5 1 1 9 9 18 18 1 1 5 5 18 18 8 8 8 19 19 19 20 20 20 7 7 7 19 19 19 20 20 20 4 4 13 13 4 4 12 12 1 1 1 26 26 26 27 27 27 10 10 10 28 28 28 29 29 29 9 9 30 30 9 9 31 31 12 12 32 32 13 13 33 33 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 4 4 4 10 10 10 5 5 5 5 7 7 7 7 7 7 5 5 8 8 8 5 5 5 5 5 5 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 13 13 13 13 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 16 16 16 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 5 9 18 11 26 27 3 4 3 4 6 21 22 6 21 22 2 4 6 23 24 2 3 2 3 2 3 12 13 12 13 12 13 2 21 22 2 21 22 2 21 22 3 23 24 3 23 24 3 23 24 14 30 14 30 15 31 15 31 16 28 29 16 28 29 16 28 29 34 35 36 34 35 36 34 35 36 17 32 17 32 17 33 17 33 15 37 15 37 14 37 14 37 86.9509 -152.7424 -32.8098 78.0552 -46.8762 -163.006 9.1187 -173.6707 150.8268 -31.9626 19.3272 -101.0229 143.2763 -122.3226 117.3272 1.6265 -6.4378 176.4289 -24.3186 -146.054 99.0271 52.4662 -130.0625 -64.6414 112.8299 172.1192 -10.4095 -177.5169 3.5202 -60.5405 120.4965 62.6795 -116.2834 -46.7077 71.9721 -170.3655 -168.7906 -50.1108 67.5516 74.4768 -166.8434 -49.1811 49.6995 169.2656 -72.7885 171.545 -68.8889 49.057 -71.8093 47.7568 165.7027 -178.8082 1.6756 0.1652 -179.351 178.7672 -1.1638 -0.1816 179.8874 172.7091 -64.8764 50.3396 -63.8185 58.596 173.812 60.8195 -176.7659 -61.55 60.2478 179.8353 -60.519 -62.0794 57.508 177.1537 -178.1124 -58.525 61.1207 -0.0252 -179.9255 179.4897 -0.4106 0.058 -179.9932 179.9882 -0.0629 -0.098 179.9883 179.8022 -0.1116 0.0816 179.9953 -179.8671 0.0466 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 209 222 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 37 37 37 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= 51138 LenC2= 9267 LenP2D= 29987. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 9.09D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 209 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00189 0.00366 0.00404 0.00449 0.00519 0.00580 0.00693 0.00977 0.01384 0.01516 0.01689 0.02061 0.02080 0.02103 0.02109 0.02112 0.02114 0.02118 0.02122 0.02407 0.03464 0.03638 0.03694 0.04641 0.04812 0.04889 0.05156 0.05530 0.05572 0.05742 0.05791 0.06125 0.06211 0.06592 0.07766 0.07999 0.08188 0.08327 0.08800 0.10861 0.11648 0.11828 0.12059 0.12686 0.14013 0.15289 0.15982 0.15990 0.15997 0.16000 0.16001 0.16006 0.16035 0.16061 0.18341 0.19497 0.19715 0.20779 0.21364 0.21962 0.22021 0.22324 0.23050 0.23729 0.24639 0.25140 0.25750 0.27688 0.28139 0.29417 0.29578 0.30061 0.30944 0.31774 0.31870 0.32053 0.32284 0.32341 0.32688 0.32741 0.32813 0.32977 0.33039 0.33305 0.33473 0.34016 0.34077 0.34138 0.34610 0.34741 0.34993 0.35019 0.35061 0.35173 0.37806 0.41021 0.41672 0.41753 0.43164 0.44436 0.45483 0.45837 0.45900 0.47170 0.63048 RFO step: Lambda=-1.07036162D-08. 1 2 0.00064865 0.00000028 0.00000021 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 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 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 2.78252 2.79397 2.62147 2.77910 1.93075 2.48889 2.81821 2.90811 2.89576 2.09325 2.92485 2.93011 2.08883 2.09090 2.09808 2.08965 2.08873 2.09863 2.68020 2.67387 2.90876 2.09931 2.08843 2.91979 2.09184 2.09050 2.66777 2.07182 2.67331 2.06594 2.67480 2.07142 2.67061 2.07174 2.09063 2.08711 2.09103 2.07135 1.98310 2.11715 2.04314 2.12223 2.02953 1.92907 1.88845 1.93856 1.94611 1.85209 1.91001 2.21611 1.99929 2.06707 1.91872 1.91914 1.90342 1.93341 1.90570 1.88282 1.90213 1.92909 1.91084 1.91619 1.93119 1.87446 1.98591 1.87963 1.89738 1.92264 1.91593 1.85761 2.07805 2.11965 2.08542 1.97057 1.91995 1.82268 1.93172 1.92310 1.89154 1.94387 1.91820 1.89715 1.91184 1.92525 1.86589 2.09873 2.07767 2.10673 2.09655 2.07544 2.11116 2.09877 2.08965 2.09476 2.10085 2.08852 2.09381 1.94231 1.93599 1.94174 1.87967 1.88139 1.88000 2.08605 2.09812 2.09902 1.28556 -2.86216 -0.76540 1.39456 -0.77282 -2.79938 -0.02325 3.07688 3.07941 -0.10365 0.46798 -1.63932 2.58246 -2.63290 1.54298 -0.51843 0.01648 -3.08221 -0.47241 -2.60881 1.66839 0.63244 -2.54682 -1.46888 1.63504 2.73588 -0.44339 -3.12802 0.02688 -1.00301 2.15189 1.04062 -2.08767 -0.86594 1.24926 -2.96793 -2.99905 -0.88386 1.18214 1.22292 -2.94508 -0.87908 0.90478 3.01732 -1.22581 3.02941 -1.14124 0.89882 -1.18269 0.92985 2.96991 -3.13048 0.02179 -0.00193 -3.13284 3.13246 -0.00033 0.00422 -3.12856 3.09556 -1.06562 0.97093 -1.02672 1.09529 3.13184 1.06515 -3.09603 -1.05948 1.06166 -3.12915 -1.03675 -1.06403 1.02834 3.12074 -3.11328 -1.02091 1.07149 -0.00095 3.13906 3.12978 -0.01339 -0.00367 -3.14122 3.12893 -0.00862 0.00153 3.14097 -3.13848 0.00096 0.00078 -3.13866 3.13832 -0.00112 0.00005 0.00001 0.00001 0.00001 0.00000 0.00001 0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 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0.00009 0.00016 0.00006 0.00012 -0.00048 -0.00051 -0.00045 -0.00035 -0.00038 -0.00032 -0.00036 -0.00039 -0.00033 -0.00027 -0.00029 -0.00028 -0.00030 -0.00032 -0.00031 -0.00027 -0.00029 -0.00028 -0.00005 -0.00002 -0.00005 -0.00003 -0.00002 0.00000 -0.00009 -0.00006 0.00008 0.00001 0.00006 -0.00002 -0.00005 0.00003 -0.00007 0.00000 2.78270 2.79402 2.62147 2.77911 1.93076 2.48893 2.81828 2.90808 2.89571 2.09320 2.92481 2.93013 2.08883 2.09090 2.09809 2.08966 2.08871 2.09862 2.68022 2.67386 2.90875 2.09930 2.08842 2.91983 2.09184 2.09050 2.66777 2.07182 2.67332 2.06594 2.67480 2.07142 2.67061 2.07174 2.09063 2.08711 2.09102 2.07135 1.98312 2.11715 2.04319 2.12218 2.02949 1.92900 1.88840 1.93852 1.94611 1.85213 1.91011 2.21611 1.99935 2.06700 1.91870 1.91912 1.90347 1.93340 1.90571 1.88282 1.90213 1.92910 1.91083 1.91621 1.93118 1.87445 1.98589 1.87959 1.89737 1.92268 1.91589 1.85767 2.07800 2.11971 2.08540 1.97070 1.91997 1.82255 1.93174 1.92304 1.89156 1.94384 1.91826 1.89718 1.91179 1.92522 1.86590 2.09874 2.07766 2.10673 2.09655 2.07545 2.11115 2.09876 2.08966 2.09476 2.10085 2.08852 2.09380 1.94229 1.93600 1.94171 1.87966 1.88142 1.88002 2.08605 2.09812 2.09902 1.28542 -2.86236 -0.76553 1.39408 -0.77343 -2.79994 -0.02333 3.07673 3.07959 -0.10353 0.46803 -1.63931 2.58248 -2.63314 1.54271 -0.51868 0.01661 -3.08202 -0.47253 -2.60895 1.66820 0.63249 -2.54683 -1.46873 1.63513 2.73587 -0.44346 -3.12865 0.02621 -1.00375 2.15111 1.04001 -2.08832 -0.86598 1.24924 -2.96797 -2.99906 -0.88384 1.18214 1.22290 -2.94507 -0.87909 0.90487 3.01738 -1.22566 3.02945 -1.14123 0.89891 -1.18264 0.92986 2.97001 -3.13054 0.02174 -0.00195 -3.13285 3.13255 -0.00017 0.00428 -3.12844 3.09508 -1.06613 0.97048 -1.02707 1.09490 3.13152 1.06479 -3.09642 -1.05981 1.06139 -3.12944 -1.03703 -1.06433 1.02801 3.12043 -3.11355 -1.02121 1.07121 -0.00100 3.13904 3.12973 -0.01342 -0.00370 -3.14122 3.12884 -0.00869 0.00161 3.14098 -3.13842 0.00094 0.00073 -3.13864 3.13825 -0.00112 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000051 0.000005 0.002911 0.000649 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.931637e-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 1 1 2 2 2 3 3 4 4 4 6 6 6 6 7 7 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 16 17 4 10 5 7 25 5 8 5 9 18 7 8 19 20 21 22 23 24 12 13 11 26 27 16 28 29 14 30 15 31 17 32 17 33 34 35 36 37 1.4724 1.4785 1.3872 1.4706 1.0217 1.3171 1.4913 1.5389 1.5324 1.1077 1.5478 1.5505 1.1054 1.1065 1.1103 1.1058 1.1053 1.1105 1.4183 1.415 1.5392 1.1109 1.1051 1.5451 1.107 1.1062 1.4117 1.0964 1.4147 1.0932 1.4154 1.0961 1.4132 1.0963 1.1063 1.1045 1.1065 1.0961 -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 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 4 5 5 7 5 1 1 1 5 5 9 2 2 3 7 7 7 8 8 19 2 2 2 6 6 21 3 3 3 6 6 23 4 4 12 1 1 1 11 11 26 10 10 10 16 16 28 9 9 14 9 9 15 12 12 17 13 13 17 11 11 11 34 34 35 14 14 15 1 2 2 2 3 4 4 4 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 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 16 16 16 17 17 17 10 7 25 25 8 5 9 18 9 18 18 3 4 4 8 19 20 19 20 20 6 21 22 21 22 22 6 23 24 23 24 24 12 13 13 11 26 27 26 27 27 16 28 29 28 29 29 14 30 30 15 31 31 17 32 32 17 33 33 34 35 36 35 36 36 15 37 37 113.6233 121.3035 117.0631 121.5945 116.2834 110.5273 108.2003 111.0715 111.5037 106.1167 109.4355 126.9739 114.5508 118.4346 109.9346 109.9589 109.0582 110.7763 109.1883 107.8776 108.984 110.5285 109.4831 109.7898 110.6491 107.3987 113.7843 107.6947 108.7121 110.1592 109.7746 106.4331 119.0632 121.4469 119.4855 112.9052 110.0052 104.4317 110.6796 110.1854 108.3775 111.3753 109.9045 108.6987 109.5405 110.3085 106.9077 120.2486 119.0416 120.7069 120.1232 118.9142 120.9606 120.2505 119.7284 120.021 120.37 119.6634 119.9662 111.2864 110.9242 111.2533 107.6973 107.7956 107.7163 119.5216 120.2134 120.2648 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 10 4 4 4 7 7 25 25 5 5 5 25 25 25 8 8 5 5 5 1 1 9 9 18 18 1 1 5 5 18 18 8 8 8 19 19 19 20 20 20 7 7 7 19 19 19 20 20 20 4 4 13 13 4 4 12 12 1 1 1 26 26 26 27 27 27 10 10 10 28 28 28 29 29 29 9 9 30 30 9 9 31 31 12 12 32 32 13 13 33 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 4 4 4 10 10 10 5 5 5 5 7 7 7 7 7 7 5 5 8 8 8 5 5 5 5 5 5 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 13 13 13 13 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 16 16 16 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 5 9 18 11 26 27 3 4 3 4 6 21 22 6 21 22 2 4 6 23 24 2 3 2 3 2 3 12 13 12 13 12 13 2 21 22 2 21 22 2 21 22 3 23 24 3 23 24 3 23 24 14 30 14 30 15 31 15 31 16 28 29 16 28 29 16 28 29 34 35 36 34 35 36 34 35 36 17 32 17 32 17 33 17 33 15 37 15 37 14 37 14 73.6573 -163.9897 -43.854 79.9022 -44.2794 -160.3927 -1.3319 176.2921 176.4371 -5.939 26.8135 -93.9263 147.9638 -150.854 88.4062 -29.7037 0.9443 -176.5979 -27.0671 -149.4739 95.5917 36.2363 -145.9222 -84.1605 93.6809 156.7541 -25.4044 -179.2221 1.54 -57.4681 123.2941 59.6232 -119.6146 -49.6144 71.5773 -170.0501 -171.833 -50.6413 67.7314 70.0679 -168.7404 -50.3678 51.8398 172.8794 -70.2337 173.5722 -65.3882 51.4987 -67.7632 53.2764 170.1632 -179.3635 1.2486 -0.1105 -179.4984 179.4767 -0.0187 0.242 -179.2534 177.3626 -61.0554 55.6302 -58.8266 62.7555 179.4411 61.0287 -177.3893 -60.7037 60.8288 -179.2872 -59.4012 -60.9646 58.9194 178.8054 -178.3779 -58.494 61.3921 -0.0545 179.8551 179.3232 -0.7672 -0.2103 -179.9789 179.2746 -0.494 0.0876 179.9643 -179.8217 0.055 0.0445 -179.8321 179.8124 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 212.16259999999988 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0.92221 0.14420 0.21566 0.22038 1.17439 0.81414 0.75514 0.51976 0.93495 0.79674 0.89006 0.15036 0.18601 0.02962 0.50673 0.27129 0.51257 0.27859 0.51309 0.27187 0.51113 0.26836 0.51437 0.26903 0.51266 0.26239 0.51016 0.27925 0.49407 0.19617 0.51757 0.28127 0.51664 0.27481 0.51407 0.28522 0.51085 0.27254 0.51718 0.22504 0.51309 0.20665 0.52018 0.25336 0.52044 0.25343 0.51394 0.27070 0.51364 0.26127 0.51445 0.27225 0.52030 0.25185 1.3374 -1.1488 2.0422 2.6980 -97.3429 -92.9979 -100.0764 -1.4347 4.8031 0.0056 -0.5372 3.8079 -3.2707 -1.4347 4.8031 0.0056 -77.4458 -20.4237 47.7983 5.0432 13.8107 14.0108 -29.7517 -1.1150 21.1697 -7.2912 -2903.3904 -2600.1278 -788.4403 67.0250 -256.5144 110.0127 -135.2704 -255.7360 -143.7601 -946.1112 -622.0313 -576.3922 -27.7606 -119.8746 56.6449 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 212.16259999999988 AuxInfo=1/0/N:16,11,17,14,15,6,12,13,7,8,10,9,4,5,2,3,1/E:(4,5)(7,8)/CRV:3.3,4.3,5.3,7.3,8.3,12.3,14.3,16.2/rA:37ONN2CC3CCCC3CCC3C3C3C3CC3HHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2s3s4;;s2s6;s3s6;s4;s1;s10;s9;s9;s12;s13;s11;s14s15;s4;s6;s6;s7;s7;s8;s8;s2;s10;s10;s11;s11;s12;s13;s14;s15;s16;s16;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.759024 0.000000 3.617117 2.420089 0.000000 1.472446 2.463059 2.456232 0.000000 2.474969 1.387224 1.317064 1.538908 0.000000 4.879637 2.457489 2.548215 4.297377 2.777217 0.000000 4.199231 1.470636 2.950681 3.851879 2.491410 1.547763 0.000000 4.812654 2.821161 1.491330 3.817995 2.387099 1.550547 2.536974 0.000000 2.434284 3.228794 3.320633 1.532369 2.538745 5.194980 4.533478 4.583301 0.000000 1.478505 3.383686 4.000217 2.469581 3.097897 5.007387 4.620199 5.087746 3.770206 0.000000 2.515308 4.748202 4.776798 3.205598 4.137911 6.186082 6.002449 6.011308 4.370030 1.539249 0.000000 3.761704 3.922903 3.357429 2.543867 3.071895 5.414599 4.961275 4.484998 1.418300 4.979781 5.467524 0.000000 2.737404 3.974351 4.640305 2.571499 3.666064 6.227350 5.299952 5.829173 1.414951 4.180957 4.770308 2.447284 0.000000 4.885344 5.063520 4.685460 3.847978 4.399114 6.581833 6.009383 5.666572 2.453939 6.207058 6.650522 1.411724 2.825932 0.000000 4.151021 5.103403 5.675129 3.867457 4.832764 7.264387 6.291124 6.779252 2.452030 5.589508 6.093757 2.823030 1.414654 2.443770 0.000000 3.874374 5.742563 5.715119 4.579955 5.230633 6.796267 6.806021 6.766552 5.860965 2.547593 1.545088 6.912484 6.294437 8.143489 7.629451 0.000000 5.046757 5.570481 5.700168 4.371367 5.135842 7.424878 6.607743 6.716208 2.839272 6.467718 6.923639 2.451482 2.453567 1.415441 1.413224 8.463815 0.000000 2.137266 3.325967 2.522999 1.107698 2.131111 4.716541 4.597565 4.000334 2.169045 2.636515 2.858674 2.833027 3.280182 4.164951 4.482491 4.170581 4.842121 0.000000 5.955501 3.413275 3.493679 5.366902 3.833807 1.105362 2.187549 2.200442 6.165152 6.079830 7.268422 6.266010 7.176963 7.340913 8.131162 7.810493 8.209693 5.787822 0.000000 4.783788 2.781361 2.864176 4.409569 3.029232 1.106457 2.176741 2.180872 5.558675 4.582468 5.703411 5.955529 6.572316 7.223848 7.740171 6.094249 8.031130 4.708077 1.788010 0.000000 4.841495 2.130863 3.414658 4.349653 3.052039 2.189027 1.110254 2.875322 4.685958 5.494427 6.860135 4.896978 5.388792 5.745428 6.168319 7.780016 6.332423 5.155894 2.467517 3.090163 0.000000 4.566260 2.114317 3.926383 4.547474 3.337853 2.196692 1.105795 3.499951 5.296740 4.819537 6.289614 5.893120 5.881836 6.914983 6.905035 6.950469 7.373247 5.334976 2.587415 2.463601 1.785964 0.000000 5.543247 3.811207 2.108983 4.534253 3.233598 2.192529 3.498203 1.105309 5.397502 5.610307 6.352106 5.219436 6.711134 6.415367 7.677117 6.933089 7.555878 4.477454 2.578848 2.477812 3.891563 4.344583 0.000000 5.411067 3.280246 2.126035 4.297541 2.941400 2.191495 2.864045 1.110545 4.716225 5.914278 6.855326 4.344526 5.932921 5.329740 6.686081 7.732519 6.433129 4.563157 2.488032 3.095151 2.760107 3.895413 1.774690 0.000000 2.329328 1.021709 3.292091 2.541896 2.063487 3.379559 2.186563 3.838919 3.185472 3.085000 4.538606 4.156653 3.576008 5.192777 4.741349 5.582533 5.442923 3.542919 4.285329 3.570050 2.743235 2.430517 4.810903 4.271866 0.000000 2.131641 2.993918 3.391493 2.624650 2.696517 4.141205 4.010451 4.295730 4.110046 1.110906 2.193426 5.139638 4.789919 6.469392 6.197460 2.797461 6.923804 2.719443 5.191914 3.590016 4.987235 4.223692 4.721714 5.229115 2.983668 0.000000 2.054700 3.783314 4.879536 3.343644 3.863127 5.479759 4.915454 5.820755 4.488812 1.105149 2.182796 5.794457 4.630960 6.939766 6.005802 2.805220 7.034946 3.687341 6.492912 5.001359 5.803584 4.875118 6.396257 6.641679 3.252899 1.797111 0.000000 2.788185 4.820020 4.315732 2.944862 3.918097 6.086233 6.068668 5.641289 4.061945 2.180555 1.106956 4.941959 4.693441 6.146122 5.951143 2.181003 6.584571 2.246514 7.169732 5.684926 6.864079 6.532105 5.888975 6.440763 4.799955 2.549884 3.097510 0.000000 2.727496 5.323988 5.543858 3.597528 4.779275 7.035077 6.673377 6.849621 4.451734 2.164456 1.106247 5.625899 4.545721 6.650309 5.769434 2.190332 6.717390 3.355919 8.129110 6.633591 7.452874 6.940208 7.275301 7.610232 4.952030 3.095642 2.507382 1.778038 0.000000 4.142156 3.926840 2.713242 2.721807 2.869933 4.934998 4.790011 3.777893 2.173312 5.145285 5.593573 1.096360 3.435595 2.185334 3.919301 6.921821 3.449042 2.755091 5.741280 5.486694 4.761219 5.814317 4.373713 3.612978 4.406698 5.091500 6.062828 4.938451 5.935884 0.000000 2.317943 4.028278 5.053950 2.765266 3.918808 6.420219 5.406708 6.235304 2.166361 3.675164 4.309965 3.432344 1.093248 3.919056 2.188081 5.777055 3.449073 3.518052 7.402041 6.624505 5.637554 5.808498 7.118927 6.483097 3.400428 4.447415 3.911077 4.477560 3.961527 4.328747 0.000000 5.873041 5.808524 5.135909 4.717789 5.090811 7.024790 6.596007 5.970401 3.444894 7.138054 7.537029 2.174682 3.922067 1.096148 3.438626 8.994711 2.181176 4.915491 7.686307 7.741240 6.232414 7.565085 6.625640 5.480891 6.062354 7.310399 7.923886 6.937298 7.590856 2.515193 5.015156 0.000000 4.763511 5.870499 6.679712 4.746205 5.748015 8.133985 7.048036 7.764104 3.442652 6.164041 6.647322 3.919342 2.176757 3.438770 1.096320 8.153802 2.178734 5.389606 8.990640 8.583320 6.914324 7.549127 8.690840 7.683263 5.364472 6.878747 6.425219 6.628105 6.177541 5.015598 2.519706 4.346936 0.000000 4.212454 5.580577 5.346822 4.705550 5.051899 6.238954 6.468430 6.236988 6.123759 2.822320 2.202797 7.063390 6.754287 8.379654 8.123905 1.106313 8.853650 4.249861 7.194062 5.438852 7.491411 6.615322 6.271443 7.266951 5.587901 2.616965 3.189530 2.544667 3.115938 6.913898 6.337736 9.164394 8.745307 0.000000 4.700529 6.715368 6.461824 5.301643 6.076753 7.738614 7.812963 7.574536 6.477352 3.511215 2.196812 7.453407 6.889436 8.630924 8.152633 1.104451 8.947601 4.735011 8.754335 7.046528 8.764204 8.013056 7.661487 8.522981 6.576204 3.816127 3.812524 2.525152 2.533869 7.450741 6.407882 9.444649 8.655856 1.785108 0.000000 4.177461 6.026965 6.388381 5.147632 5.753429 7.173205 7.044030 7.356130 6.398536 2.810572 2.202541 7.568877 6.660798 8.767740 8.000820 1.106526 8.963541 4.936324 8.155959 6.427759 8.040646 7.021511 7.596263 8.330245 5.723466 3.152301 2.615029 3.109478 2.558294 7.669797 5.990566 9.680894 8.417026 1.787902 1.785496 0.000000 6.109642 6.580538 6.715316 5.467446 6.195808 8.385353 7.543564 7.663637 3.935382 7.536913 7.961113 3.444925 3.447333 2.183210 2.181764 9.504647 1.096110 5.915512 9.114205 9.043830 7.171192 8.297223 8.497298 7.286702 6.439173 8.014873 8.070320 7.617968 7.694161 4.356561 4.357674 2.515450 2.513262 9.923756 9.953659 9.993267 0.000000 0.4717213 0.3596372 0.2392948 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= 206 207 207 207 207 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 51138 LenC2= 9271 LenP2D= 29895. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 9.83D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 205 206 206 206 206 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -728.904404185708 -728.984314134081 -0.079909948373 -729.149258146813 -0.164944012732 -728.624917261003 0.524340885810 -729.141007666784 -0.516090405781 -729.208384543465 -0.067376876681 -729.208515777551 -0.000131234087 -729.208618998277 -0.000103220725 -729.208630095963 -0.000011097686 -729.208682461344 -0.000052365381 -729.208682221172 0.000000240172 -729.208682806131 -0.000000584959 -729.208682897378 -0.000000091248 -729.208682940484 -0.000000043106 -729.208682942624 -0.000000002139 -729.208682942663 -0.000000000040 -729.208682942694 -0.000000000031 -729.208682943 17 7.259594123175e+02 -4.122888134400e+03 1.455006911002e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283394. IVT= 153444 IEndB= 153444 NGot= 939524096 MDV= 693937563 LenX= 693937563 LenY= 693893022 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.26174368e-01 -4.51984178e-01 8.03482439e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.011808068 0.000047487 0.011375219 0.020696247 0.001168320 -0.003819546 0.005933059 0.003004816 -0.011930323 0.001619583 -0.004171622 -0.000232185 -0.009606241 0.001590736 0.005430505 0.005209911 -0.002433419 0.001018415 -0.014478159 -0.006782047 -0.000615567 0.004215467 -0.002906336 -0.004476123 0.006189262 -0.000610208 -0.003434881 -0.004077774 0.003021113 0.008389575 -0.002401870 0.001975305 -0.001574275 0.003072943 -0.002696546 -0.004487928 0.002861076 0.003878175 0.009171354 -0.003508732 -0.003584262 -0.008410099 -0.005581840 0.003342791 0.005331247 0.004498828 0.005920586 -0.002170783 -0.010678166 0.001442176 -0.001783614 -0.002202779 -0.010134151 0.001733089 -0.001401953 -0.001627663 0.000301441 -0.000769773 0.002829110 0.000082947 0.005083245 -0.000244696 0.002532997 -0.000998149 0.002223510 -0.002244767 -0.004309696 -0.002212793 0.001220694 0.001316997 0.000532081 0.001382100 -0.005086547 0.005673591 -0.000745588 0.006082143 -0.000704209 -0.001279394 0.008627978 0.003837869 -0.001116913 0.001724875 -0.001020869 0.000396032 0.001134717 -0.002405515 0.002033467 0.002941186 -0.001575033 -0.002077017 0.001284183 0.000098428 -0.000265549 -0.002283006 -0.001600303 -0.004528325 -0.003303567 0.002486502 0.003562367 0.004542035 -0.004031187 -0.002110106 0.000911645 0.004959475 -0.002134013 0.000162228 -0.000018930 0.006573970 -0.005611288 0.000727716 -0.001098422 0.020696247 0.004887855 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -729.220517141479 -729.220531708223 -0.000014566744 -729.220531350077 0.000000358146 -729.220531782856 -0.000000432779 -729.220531793779 -0.000000010923 -729.220531795222 -0.000000001443 -729.220531795271 -0.000000000049 -729.220531795284 -0.000000000013 -729.220531795 8 7.254447251097e+02 -4.105762996167e+03 1.446715247122e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283394. IVT= 153444 IEndB= 153444 NGot= 939524096 MDV= 693937563 LenX= 693937563 LenY= 693893022 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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0.81417 0.75490 0.53215 0.93116 0.78969 0.88146 0.14092 0.19001 0.03790 0.51069 0.25659 0.51234 0.28257 0.51273 0.26836 0.51392 0.26792 0.51565 0.26771 0.51586 0.25654 0.51189 0.27995 0.48811 0.18605 0.51409 0.28913 0.51675 0.27328 0.51400 0.27913 0.51219 0.27199 0.51192 0.21724 0.51275 0.21064 0.51647 0.26067 0.51661 0.26203 0.51011 0.27697 0.51037 0.26516 0.51052 0.28115 0.51638 0.25941 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 O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.320819 -0.382323 -0.086203 -0.228724 0.161737 -0.408568 -0.365885 -0.487127 0.379176 -0.260033 -0.358582 -0.392157 -0.420803 -0.227052 -0.221196 -0.678834 -0.246787 0.232713 0.205098 0.218918 0.218160 0.216642 0.227599 0.208158 0.325841 0.196785 0.209968 0.206870 0.215827 0.270836 0.276616 0.222862 0.221362 0.212918 0.224471 0.208327 0.224210 0.00000 5.42859524e-01 -5.43862376e-01 9.21407130e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3798 -1.3824 2.3420 3.0495 -96.1409 -94.0082 -100.9720 -0.1270 4.7694 0.1816 0.8995 3.0322 -3.9316 -0.1270 4.7694 0.1816 -72.5251 -22.5195 51.9316 8.6465 12.2728 13.9741 -25.5950 -2.5797 21.6079 -6.8806 -3108.5380 -2372.3889 -898.8243 39.7390 -330.3220 82.8370 -166.6593 -325.9013 -169.9849 -942.3750 -672.3394 -557.4937 -30.4958 -142.9674 45.3808 0 -729.2205318 7.82E-9 1.173E-5 0.6687445,2.2543302,-2.9230747,-0.0944093,3.5459353,0.1349913 C01 [X(C14H20N2O1)] 0.5428595 -0.5438624 0.9214071 @ -0.000000463 0.000007803 0.000053735 0.000002662 0.000005876 -0.000004502 0.000003856 0.000016106 -0.000010277 -0.000013858 -0.000028688 -0.000082737 -0.000005398 0.000016860 0.000021527 -0.000010290 0.000010540 0.000011576 0.000005272 -0.000008240 -0.000012927 0.000006410 -0.000026182 -0.000012042 0.000007493 0.000005759 0.000018207 0.000016717 0.000006415 -0.000012457 0.000000563 -0.000011238 0.000007723 -0.000004240 -0.000000495 -0.000004260 0.000002192 -0.000003172 -0.000002560 0.000001065 0.000002454 -0.000001855 -0.000003216 0.000002372 0.000002144 0.000006910 0.000001921 0.000003320 -0.000001434 -0.000001170 0.000003359 0.000000330 -0.000001349 0.000011281 -0.000001280 -0.000002087 0.000001788 0.000000783 -0.000004063 -0.000002796 -0.000003356 -0.000001181 0.000003511 0.000001909 -0.000002191 0.000001804 -0.000005291 0.000005920 0.000002036 -0.000004322 0.000001107 0.000004368 -0.000002321 -0.000006239 0.000005972 -0.000001111 0.000000277 0.000001595 -0.000003298 0.000001451 -0.000002847 0.000002566 0.000003640 -0.000001126 0.000000830 0.000001128 -0.000001163 -0.000000436 0.000001527 0.000000846 -0.000000015 0.000002368 0.000000165 -0.000001530 0.000002370 0.000001562 0.000001034 0.000001529 0.000000992 -0.000000316 -0.000001149 -0.000001824 0.000003137 -0.000002425 -0.000002711 -0.000001073 0.000000195 -0.000003027 -0.000000480 0.000002251 0.000001603 212.16259999999988 AuxInfo=1/0/N:16,11,17,14,15,6,12,13,7,8,10,9,4,5,2,3,1/E:(4,5)(7,8)/CRV:3.3,4.3,5.3,7.3,8.3,12.3,14.3,16.2/rA:37ONN2CC3CCCC3CCC3C3C3C3CC3HHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2s3s4;;s2s6;s3s6;s4;s1;s10;s9;s9;s12;s13;s11;s14s15;s4;s6;s6;s7;s7;s8;s8;s2;s10;s10;s11;s11;s12;s13;s14;s15;s16;s16;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000118054 EM64L-G09RevD.01 3-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C14H20N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 212.16259999999988 0 1 AuxInfo=1/0/N:16,11,17,14,15,6,12,13,7,8,10,9,4,5,2,3,1/E:(4,5)(7,8)/CRV:3.3,4.3,5.3,7.3,8.3,12.3,14.3,16.2/rA:37ONN2CC3CCCC3CCC3C3C3C3CC3HHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2s3s4;;s2s6;s3s6;s4;s1;s10;s9;s9;s12;s13;s11;s14s15;s4;s6;s6;s7;s7;s8;s8;s2;s10;s10;s11;s11;s12;s13;s14;s15;s16;s16;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10115.inp" -scrdir="/scratch/" chk=000118054-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 000118054 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000178 0.000048 0.056538 0.018178 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.498062e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1204.3824865122 210 488 210 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 37 37 37 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 0 212.16259999999988 AuxInfo=1/0/N:16,11,17,14,15,6,12,13,7,8,10,9,4,5,2,3,1/E:(4,5)(7,8)/CRV:3.3,4.3,5.3,7.3,8.3,12.3,14.3,16.2/rA:37ONN2CC3CCCC3CCC3C3C3C3CC3HHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2s3s4;;s2s6;s3s6;s4;s1;s10;s9;s9;s12;s13;s11;s14s15;s4;s6;s6;s7;s7;s8;s8;s2;s10;s10;s11;s11;s12;s13;s14;s15;s16;s16;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.759024 0.000000 3.617118 2.420088 0.000000 1.472446 2.463059 2.456232 0.000000 2.474969 1.387224 1.317064 1.538909 0.000000 4.879636 2.457489 2.548215 4.297378 2.777217 0.000000 4.199230 1.470636 2.950681 3.851879 2.491409 1.547764 0.000000 4.812654 2.821161 1.491330 3.817996 2.387099 1.550547 2.536974 0.000000 2.434284 3.228795 3.320633 1.532370 2.538745 5.194980 4.533478 4.583301 0.000000 1.478506 3.383686 4.000218 2.469581 3.097897 5.007386 4.620198 5.087746 3.770206 0.000000 2.515308 4.748203 4.776799 3.205598 4.137912 6.186082 6.002448 6.011308 4.370030 1.539249 0.000000 3.761704 3.922903 3.357427 2.543867 3.071895 5.414599 4.961275 4.484997 1.418300 4.979781 5.467524 0.000000 2.737405 3.974351 4.640305 2.571499 3.666064 6.227350 5.299952 5.829173 1.414951 4.180958 4.770309 2.447284 0.000000 4.885344 5.063520 4.685459 3.847979 4.399114 6.581833 6.009383 5.666572 2.453939 6.207058 6.650522 1.411725 2.825932 0.000000 4.151021 5.103404 5.675129 3.867457 4.832765 7.264387 6.291124 6.779252 2.452030 5.589508 6.093757 2.823031 1.414654 2.443770 0.000000 3.874374 5.742563 5.715119 4.579954 5.230632 6.796266 6.806020 6.766552 5.860965 2.547592 1.545088 6.912483 6.294436 8.143488 7.629451 0.000000 5.046757 5.570481 5.700168 4.371368 5.135843 7.424879 6.607742 6.716208 2.839272 6.467719 6.923639 2.451483 2.453567 1.415441 1.413224 8.463815 0.000000 2.137267 3.325967 2.522999 1.107698 2.131111 4.716541 4.597565 4.000334 2.169045 2.636515 2.858675 2.833027 3.280182 4.164950 4.482491 4.170581 4.842121 0.000000 5.955501 3.413275 3.493679 5.366903 3.833806 1.105362 2.187550 2.200441 6.165153 6.079830 7.268423 6.266010 7.176963 7.340913 8.131163 7.810492 8.209693 5.787822 0.000000 4.783788 2.781361 2.864176 4.409569 3.029231 1.106457 2.176741 2.180871 5.558675 4.582468 5.703411 5.955528 6.572316 7.223848 7.740171 6.094249 8.031130 4.708077 1.788010 0.000000 4.841495 2.130863 3.414658 4.349653 3.052038 2.189028 1.110254 2.875322 4.685958 5.494427 6.860135 4.896978 5.388792 5.745428 6.168320 7.780015 6.332423 5.155893 2.467517 3.090163 0.000000 4.566259 2.114316 3.926383 4.547474 3.337852 2.196692 1.105794 3.499950 5.296740 4.819536 6.289613 5.893119 5.881836 6.914982 6.905035 6.950469 7.373247 5.334975 2.587415 2.463601 1.785963 0.000000 5.543247 3.811206 2.108983 4.534253 3.233598 2.192528 3.498203 1.105309 5.397501 5.610307 6.352106 5.219435 6.711134 6.415366 7.677117 6.933089 7.555878 4.477454 2.578847 2.477811 3.891563 4.344582 0.000000 5.411067 3.280245 2.126035 4.297541 2.941400 2.191496 2.864046 1.110545 4.716225 5.914278 6.855326 4.344525 5.932921 5.329739 6.686081 7.732518 6.433129 4.563156 2.488032 3.095150 2.760107 3.895412 1.774690 0.000000 2.329329 1.021709 3.292092 2.541896 2.063487 3.379559 2.186563 3.838919 3.185473 3.085000 4.538607 4.156653 3.576008 5.192777 4.741349 5.582533 5.442924 3.542919 4.285329 3.570050 2.743234 2.430516 4.810903 4.271866 0.000000 2.131641 2.993918 3.391493 2.624649 2.696517 4.141205 4.010450 4.295729 4.110046 1.110905 2.193426 5.139638 4.789919 6.469391 6.197460 2.797461 6.923803 2.719443 5.191914 3.590016 4.987234 4.223692 4.721714 5.229115 2.983668 0.000000 2.054700 3.783314 4.879536 3.343644 3.863127 5.479758 4.915453 5.820755 4.488812 1.105150 2.182796 5.794457 4.630960 6.939766 6.005803 2.805220 7.034946 3.687342 6.492912 5.001359 5.803584 4.875118 6.396257 6.641679 3.252899 1.797111 0.000000 2.788185 4.820020 4.315732 2.944862 3.918097 6.086232 6.068667 5.641289 4.061945 2.180555 1.106956 4.941959 4.693441 6.146122 5.951143 2.181003 6.584571 2.246514 7.169732 5.684926 6.864078 6.532104 5.888975 6.440763 4.799956 2.549883 3.097510 0.000000 2.727496 5.323988 5.543858 3.597527 4.779275 7.035076 6.673376 6.849621 4.451734 2.164457 1.106247 5.625899 4.545721 6.650309 5.769434 2.190331 6.717390 3.355919 8.129110 6.633591 7.452874 6.940208 7.275301 7.610232 4.952031 3.095642 2.507382 1.778037 0.000000 4.142156 3.926840 2.713242 2.721808 2.869933 4.934998 4.790011 3.777893 2.173311 5.145285 5.593574 1.096359 3.435595 2.185334 3.919301 6.921821 3.449042 2.755091 5.741280 5.486694 4.761219 5.814317 4.373713 3.612977 4.406698 5.091499 6.062828 4.938451 5.935883 0.000000 2.317943 4.028278 5.053950 2.765267 3.918809 6.420219 5.406708 6.235304 2.166362 3.675165 4.309965 3.432344 1.093249 3.919056 2.188081 5.777055 3.449073 3.518052 7.402042 6.624505 5.637554 5.808498 7.118927 6.483097 3.400428 4.447415 3.911078 4.477560 3.961527 4.328748 0.000000 5.873041 5.808524 5.135909 4.717789 5.090811 7.024790 6.596007 5.970401 3.444893 7.138054 7.537029 2.174682 3.922067 1.096148 3.438626 8.994711 2.181176 4.915491 7.686307 7.741240 6.232414 7.565085 6.625640 5.480890 6.062354 7.310399 7.923886 6.937298 7.590855 2.515193 5.015156 0.000000 4.763512 5.870499 6.679712 4.746206 5.748016 8.133985 7.048036 7.764104 3.442653 6.164042 6.647322 3.919343 2.176757 3.438770 1.096321 8.153802 2.178734 5.389606 8.990641 8.583320 6.914324 7.549127 8.690841 7.683263 5.364472 6.878747 6.425219 6.628106 6.177542 5.015598 2.519706 4.346937 0.000000 4.212454 5.580577 5.346823 4.705550 5.051899 6.238953 6.468429 6.236988 6.123759 2.822320 2.202798 7.063390 6.754288 8.379654 8.123905 1.106314 8.853650 4.249861 7.194062 5.438852 7.491411 6.615321 6.271443 7.266951 5.587901 2.616965 3.189530 2.544667 3.115939 6.913898 6.337737 9.164395 8.745307 0.000000 4.700529 6.715369 6.461825 5.301643 6.076753 7.738614 7.812964 7.574536 6.477353 3.511216 2.196813 7.453407 6.889437 8.630925 8.152633 1.104452 8.947602 4.735012 8.754336 7.046529 8.764205 8.013057 7.661487 8.522981 6.576205 3.816128 3.812525 2.525152 2.533870 7.450742 6.407882 9.444650 8.655857 1.785108 0.000000 4.177461 6.026966 6.388382 5.147632 5.753429 7.173204 7.044029 7.356130 6.398536 2.810572 2.202541 7.568877 6.660798 8.767740 8.000820 1.106526 8.963541 4.936324 8.155959 6.427760 8.040646 7.021511 7.596263 8.330245 5.723466 3.152301 2.615028 3.109478 2.558295 7.669798 5.990566 9.680894 8.417026 1.787902 1.785497 0.000000 6.109641 6.580538 6.715315 5.467446 6.195808 8.385353 7.543564 7.663636 3.935381 7.536913 7.961113 3.444925 3.447332 2.183210 2.181763 9.504647 1.096110 5.915511 9.114205 9.043830 7.171192 8.297222 8.497297 7.286702 6.439172 8.014873 8.070320 7.617968 7.694160 4.356561 4.357674 2.515450 2.513263 9.923756 9.953659 9.993266 0.000000 C14H20N2O 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 0 212.16259999999988 AuxInfo=1/0/N:16,11,17,14,15,6,12,13,7,8,10,9,4,5,2,3,1/E:(4,5)(7,8)/CRV:3.3,4.3,5.3,7.3,8.3,12.3,14.3,16.2/rA:37ONN2CC3CCCC3CCC3C3C3C3CC3HHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2s3s4;;s2s6;s3s6;s4;s1;s10;s9;s9;s12;s13;s11;s14s15;s4;s6;s6;s7;s7;s8;s8;s2;s10;s10;s11;s11;s12;s13;s14;s15;s16;s16;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4717213 0.3596372 0.2392948 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= 51138 LenC2= 9271 LenP2D= 29895. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 9.83D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 205 206 206 206 206 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -728.930393164439 -728.993924612388 -0.063531447949 -729.144545648158 -0.150621035770 -728.447622577290 0.696923070868 -729.129387707968 -0.681765130677 -729.220195189780 -0.090807481813 -729.220408085945 -0.000212896165 -729.220566276729 -0.000158190784 -729.220587837633 -0.000021560904 -729.220530924357 0.000056913276 -729.220530656218 0.000000268139 -729.220531267047 -0.000000610829 -729.220531339379 -0.000000072332 -729.220531383550 -0.000000044171 -729.220531386137 -0.000000002586 -729.220531386179 -0.000000000043 -729.220531386214 -0.000000000035 -729.220531386 17 7.254447147192e+02 -4.105762850752e+03 1.446715118135e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=250283746. IVT= 153796 IEndB= 153796 NGot= 939524096 MDV= 693937211 LenX= 693937211 LenY= 693892670 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= 22155 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 939523512 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=250140768. 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 9.26D-15 1.00D-09 XBig12= 2.47D+02 6.06D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 9.26D-15 1.00D-09 XBig12= 6.26D+01 2.56D+00. 111 vectors produced by pass 2 Test12= 9.26D-15 1.00D-09 XBig12= 2.05D-01 5.22D-02. 111 vectors produced by pass 3 Test12= 9.26D-15 1.00D-09 XBig12= 3.61D-05 5.84D-04. 62 vectors produced by pass 4 Test12= 9.26D-15 1.00D-09 XBig12= 1.22D-08 1.68D-05. 3 vectors produced by pass 5 Test12= 9.26D-15 1.00D-09 XBig12= 1.20D-12 9.34D-08. 1 vectors produced by pass 6 Test12= 9.26D-15 1.00D-09 XBig12= 6.57D-16 2.42D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 510 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 162.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 190.129 -3.718 157.220 1.487 -20.451 140.727 299.811 -3.529 245.638 7.141 -68.686 289.224 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2650.800S Tue Oct 3 15:16:17 2017 -18.76684 -14.00875 -13.95981 -9.95549 -9.95335 -9.94117 -9.93657 -9.91159 -9.90683 -9.89987 -9.89603 -9.89586 -9.89559 -9.89463 -9.89130 -9.89126 -9.88838 -0.93662 -0.87277 -0.78624 -0.76676 -0.72160 -0.70505 -0.68198 -0.66203 -0.62780 -0.60783 -0.59500 -0.55964 -0.53749 -0.52680 -0.51359 -0.48921 -0.46397 -0.45630 -0.44387 -0.42216 -0.41752 -0.40317 -0.39341 -0.38478 -0.38090 -0.37456 -0.37335 -0.36385 -0.36124 -0.35072 -0.34303 -0.33056 -0.32102 -0.31021 -0.30887 -0.30334 -0.29858 -0.29025 -0.28920 -0.26791 -0.26056 -0.21865 -0.21329 -0.20858 -0.18436 -0.17706 -0.02953 -0.02632 -0.00234 0.05281 0.07848 0.08470 0.09211 0.09903 0.10815 0.11035 0.11544 0.12119 0.12383 0.12768 0.13400 0.14011 0.14752 0.15576 0.15779 0.16061 0.16653 0.17291 0.17475 0.17669 0.18278 0.18380 0.19440 0.20211 0.20416 0.20899 0.21472 0.22467 0.22836 0.23074 0.23753 0.24671 0.26038 0.26442 0.27376 0.27708 0.28329 0.28536 0.29153 0.29551 0.29797 0.30723 0.31547 0.32367 0.32920 0.33323 0.34745 0.35454 0.35509 0.36357 0.37108 0.37428 0.38516 0.39055 0.39885 0.40124 0.40751 0.41247 0.42011 0.42411 0.42992 0.43913 0.44495 0.45114 0.46628 0.47055 0.49538 0.49664 0.50702 0.53096 0.54609 0.55633 0.59286 0.59629 0.61621 0.62675 0.63397 0.64350 0.66478 0.67390 0.69445 0.72053 0.73231 0.75921 0.79009 0.84158 0.84917 0.86716 0.87718 0.90212 0.90902 0.92024 0.92519 0.92862 0.95276 0.96404 0.98611 0.98868 1.00463 1.01876 1.03171 1.03886 1.04579 1.06427 1.08471 1.08811 1.10341 1.10899 1.12338 1.13709 1.15984 1.17001 1.18626 1.19513 1.21928 1.25802 1.28917 1.30497 1.31424 1.35739 1.38682 1.43147 1.49588 1.54154 1.57131 1.76194 22.32914 22.48723 22.50210 22.53559 22.56917 22.57589 22.59282 22.60986 22.64026 22.65403 22.65780 22.68162 22.69717 22.79090 31.51377 31.60622 41.55967 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 O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.320674 -0.382463 -0.086281 -0.229117 0.162038 -0.408618 -0.365879 -0.487090 0.379187 -0.259951 -0.358721 -0.392174 -0.420546 -0.227066 -0.221182 -0.678855 -0.246806 0.232786 0.205093 0.218919 0.218130 0.216652 0.227608 0.208156 0.325830 0.196767 0.209929 0.206921 0.215870 0.270894 0.276459 0.222885 0.221346 0.212923 0.224486 0.208330 0.224216 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O N N C C C C C C C C C C C C C C -0.320674 -0.056633 -0.086281 0.003668 0.162038 0.015393 0.068902 -0.051326 0.379187 0.146745 0.064069 -0.121280 -0.144087 -0.004181 0.000165 -0.033116 -0.022590 0.00000 -8.08261148e-01 3.30802488e-01 8.23015448e-01 1.90129116e+02 -3.71837195e+00 1.57220017e+02 1.48726352e+00 -2.04514323e+01 1.40727240e+02 -6.9557 -4.2104 -0.0008 -0.0004 0.0003 4.9690 20.1779 33.4244 45.5965 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.0244 33.1750 45.5574 50.4525 68.2289 74.9120 138.0301 150.6427 173.3372 196.8783 219.8911 226.8057 258.6100 270.0490 312.0834 332.5232 403.9947 440.6767 451.7061 491.3767 506.2521 512.5466 546.7340 614.8942 618.9475 665.2327 700.2891 718.4026 755.7886 765.6148 815.0363 844.1501 860.3990 864.2982 872.4302 880.4766 885.3728 908.7424 937.5246 944.1814 972.5073 988.3232 990.1422 998.2577 1016.7015 1028.5437 1046.9825 1070.8554 1080.7203 1105.8791 1113.7258 1136.6408 1160.4164 1169.8835 1178.9061 1184.1892 1189.9782 1199.0980 1234.6247 1246.4397 1266.7493 1272.1560 1278.7341 1300.6959 1307.6534 1314.3309 1324.4400 1332.6751 1349.6608 1364.6350 1384.0612 1392.0129 1435.0526 1455.1131 1459.6366 1463.8728 1471.8409 1475.3849 1478.9415 1480.3690 1487.6116 1501.3702 1592.1122 1612.0052 1626.3808 2953.3477 2960.1414 2962.8746 2976.2353 2994.1614 2996.7417 2999.9024 3031.1063 3036.3689 3036.8957 3056.6504 3065.4673 3077.8342 3081.0264 3118.8654 3127.9352 3140.6437 3156.3068 3174.5622 3540.6305 3.5589 3.8087 3.2655 3.9168 2.4613 2.1062 3.5297 3.4921 3.5331 3.4522 1.3190 2.3267 3.1085 3.6334 2.0798 5.3108 2.8943 4.0909 3.7356 4.3958 5.3161 2.3227 1.2666 5.8226 5.1564 4.6375 3.3798 1.5637 1.0973 2.0045 4.1097 2.6032 2.2166 1.2464 1.7722 1.6257 1.5694 2.5177 1.7960 2.4960 2.6613 2.1288 2.3710 1.3086 5.7548 2.2092 3.1020 2.2379 1.5982 2.1407 2.1727 3.6061 1.7099 1.0675 1.3563 1.1647 1.2987 1.8072 1.8053 1.2795 1.2707 1.3587 1.2702 1.3037 1.2636 1.2261 1.2662 1.3974 1.4101 1.3467 7.8054 1.2064 2.2124 1.1377 1.1265 1.0804 1.3240 1.0580 1.0423 2.2249 1.0810 1.4054 6.3617 6.0066 6.5990 1.0667 1.0638 1.0675 1.0362 1.0629 1.0620 1.0807 1.0954 1.0975 1.0935 1.1013 1.1044 1.1029 1.0991 1.0846 1.0887 1.0943 1.0989 1.0955 1.0774 0.0008 0.0025 0.0040 0.0059 0.0068 0.0070 0.0396 0.0467 0.0625 0.0788 0.0376 0.0705 0.1225 0.1561 0.1193 0.3460 0.2783 0.4681 0.4491 0.6253 0.8027 0.3595 0.2231 1.2971 1.1639 1.2091 0.9766 0.4755 0.3693 0.6923 1.6085 1.0929 0.9668 0.5486 0.7947 0.7426 0.7249 1.2250 0.9301 1.3110 1.4830 1.2251 1.3696 0.7683 3.5048 1.3770 2.0034 1.5120 1.0998 1.5425 1.5878 2.7450 1.3566 0.8608 1.1106 0.9623 1.0835 1.5310 1.6213 1.1712 1.2013 1.2955 1.2238 1.2995 1.2731 1.2479 1.3086 1.4622 1.5134 1.4776 8.8096 1.3773 2.6845 1.4194 1.4140 1.3641 1.6899 1.3569 1.3432 2.8727 1.4094 1.8665 9.5010 9.1962 10.2842 5.4820 5.4920 5.5213 5.4077 5.6141 5.6194 5.7303 5.9298 5.9614 5.9419 6.0626 6.1147 6.1559 6.1471 6.2159 6.2761 6.3594 6.4502 6.5047 7.9579 0.9152 0.0119 3.4826 0.2296 0.2648 0.2622 0.2368 3.1497 1.9901 6.2071 1.5874 6.3711 0.7998 7.7116 14.1597 8.9954 0.0260 5.2733 3.6653 4.5347 7.6922 15.5753 93.3600 0.3932 0.6037 8.5831 0.3423 112.3221 7.9642 13.6084 1.6906 1.2041 2.4024 0.3471 3.0309 2.3380 3.7410 21.5984 7.2177 8.7437 3.1122 0.3404 0.6547 0.9473 168.9105 8.4314 27.2404 5.2541 7.7555 1.1680 0.0755 22.8641 10.3025 0.2909 12.6715 6.2496 6.0573 2.0184 3.3883 7.7192 3.2631 3.6022 7.4706 1.5046 3.2247 30.0631 6.1530 19.0638 30.2541 8.2994 0.3360 15.4642 12.3413 32.8239 6.3931 0.9433 38.1249 2.8715 12.4351 23.5411 16.4912 59.2592 1.7000 28.3635 119.6661 54.4400 36.7631 68.7590 44.0102 21.6884 23.2455 15.9612 42.1525 3.7118 64.6929 4.7502 54.0527 88.5923 42.9452 0.0732 9.3282 22.2533 36.4990 9.3435 35.6114 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.06 0.06 0.02 -0.08 0.03 0.02 0.07 0.10 0.02 -0.05 0.05 0.01 -0.02 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