Gaussian 09 GINC-KIMIK2035 CBGUSER 000201293 EM64L-G09RevD.01 4-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 262.19809999999984 0 1 AuxInfo=1/0/N:20,21,10,11,12,13,14,15,17,18,5,7,8,9,16,19,4,6,3,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,18.3,19.2/rA:40OON2CCC3CC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3s4;s3s5;s4;s6;s8;s8;s9;s9;s10;s11;s1s14s15;s12;s13;s2s17s18;s1;s2;s4;s5;s5;s7;s7;s10;s11;s12;s13;s14;s15;s17;s18;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7361.inp" -scrdir="/scratch/" chk=000201293.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 000201293 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 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 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 2 2 3 3 4 4 4 4 5 5 5 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 17 17 18 18 20 20 20 21 21 21 16 20 19 21 6 7 5 6 8 22 7 23 24 9 25 26 10 11 12 13 14 27 15 28 17 29 18 30 16 31 16 32 19 33 19 34 35 36 37 38 39 40 1.3784 1.4476 1.3751 1.4483 1.3028 1.4816 1.5544 1.5426 1.5044 1.1155 1.55 1.1021 1.1001 1.4689 1.1088 1.1087 1.4082 1.4012 1.4027 1.4151 1.3895 1.0901 1.398 1.0922 1.3976 1.0919 1.3869 1.0954 1.4106 1.0873 1.3995 1.0845 1.4001 1.0841 1.4115 1.0876 1.0937 1.0979 1.0937 1.0937 1.0937 1.098 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 16 19 6 5 5 5 6 6 8 4 4 4 7 7 23 3 3 4 3 3 3 5 5 25 4 4 10 6 6 12 8 8 14 8 8 15 9 9 17 9 9 18 10 10 16 11 11 16 1 1 14 12 12 19 13 13 19 2 2 17 1 1 1 35 35 36 2 2 2 38 38 39 1 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 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 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 20 21 7 6 8 22 8 22 22 7 23 24 23 24 24 4 9 9 5 25 26 25 26 26 10 11 11 12 13 13 14 27 27 15 28 28 17 29 29 18 30 30 16 31 31 16 32 32 14 15 15 19 33 33 19 34 34 17 18 18 35 36 37 36 37 37 38 39 40 39 40 40 117.809 117.9862 110.769 102.6537 111.6407 109.7851 113.6963 108.3907 110.3719 105.0007 111.5133 111.0462 111.382 111.5061 106.4942 114.2927 123.1476 122.5432 107.2623 108.9281 109.1231 112.2422 112.2813 106.944 119.6267 120.9294 119.4335 121.5616 119.354 119.0838 120.7503 119.906 119.3433 120.974 119.7313 119.2942 121.1044 120.3303 118.5645 120.8998 119.2613 119.8389 118.6717 121.8232 119.505 118.4712 119.8309 121.6978 112.6164 125.6855 121.6981 118.5393 119.7927 121.6676 118.6878 121.7606 119.5516 125.6164 112.6987 121.6849 110.3599 101.7789 110.3463 110.9943 111.944 110.9795 110.3159 110.3312 101.7585 111.9854 110.9989 111.006 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 20 16 16 16 21 21 19 19 19 7 7 6 6 6 6 6 6 8 8 8 22 22 22 5 5 8 8 22 22 5 5 6 6 22 22 4 4 4 23 23 23 24 24 24 3 3 4 4 4 4 11 11 4 4 10 10 6 6 13 13 6 6 12 12 8 8 27 27 8 8 28 28 9 9 29 29 9 9 30 30 10 10 31 31 11 11 32 32 12 12 33 33 13 13 34 34 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 16 16 20 20 20 19 19 21 21 21 6 6 7 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 14 15 35 36 37 17 18 38 39 40 4 9 5 25 26 7 23 24 7 23 24 7 23 24 3 9 3 9 3 9 10 11 10 11 10 11 3 25 26 3 25 26 3 25 26 12 13 12 13 14 27 14 27 15 28 15 28 17 29 17 29 18 30 18 30 16 31 16 31 16 32 16 32 19 33 19 33 19 34 19 34 1 15 1 15 1 14 1 14 2 18 2 18 2 17 2 17 179.9093 -0.1023 -61.9887 -179.8772 62.257 -0.081 179.9223 62.2494 -62.0077 -179.8865 0.1382 178.6898 -1.0342 -122.7426 120.8345 -1.3169 -122.0698 119.3317 120.8375 0.0846 -118.5139 -116.4294 122.8177 4.2192 0.796 -177.7654 -119.9546 61.484 116.9149 -61.6465 102.2521 -76.5669 -142.1851 38.9959 -20.1452 161.0358 1.4618 121.0701 -118.4099 122.3012 -118.0905 2.4295 -118.8827 0.7256 121.2456 -179.1037 0.5986 -0.6698 179.0325 -179.1753 0.6233 -0.3385 179.4601 179.2287 -1.0237 0.4074 -179.845 179.6288 -0.724 -0.0743 179.5729 -179.6795 0.286 0.0303 179.9958 0.0621 179.9712 -179.7377 0.1715 -0.1958 179.686 -179.9445 -0.0626 0.0799 179.8651 -179.5734 0.2118 0.0061 179.9916 -179.9592 0.0263 -179.8567 0.1544 0.2321 -179.7569 179.9242 -0.0884 0.0446 -179.968 179.961 -0.0425 0.18 -179.8235 179.997 0.0001 0.0112 -179.9858 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 221 240 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 40 40 40 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= 13530 NPrTT= 69133 LenC2= 11810 LenP2D= 37553. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 5.40D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 221 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00129 0.00392 0.01008 0.01053 0.01055 0.01097 0.01471 0.01621 0.01814 0.01972 0.01978 0.02005 0.02017 0.02024 0.02033 0.02060 0.02076 0.02084 0.02093 0.02098 0.02098 0.02104 0.02111 0.02127 0.02130 0.02143 0.02159 0.03564 0.03906 0.04949 0.05238 0.05688 0.05747 0.06366 0.06795 0.08352 0.09903 0.09922 0.10594 0.10600 0.11281 0.11450 0.13203 0.15256 0.15977 0.15992 0.16000 0.16000 0.16000 0.16000 0.16000 0.16007 0.16014 0.16019 0.16022 0.16065 0.16917 0.20177 0.21890 0.22004 0.22964 0.23084 0.23168 0.23665 0.24039 0.24141 0.24904 0.25010 0.25125 0.25453 0.25853 0.26863 0.27569 0.27938 0.30469 0.32054 0.32621 0.32728 0.32993 0.33365 0.33651 0.33827 0.33914 0.33934 0.34206 0.34381 0.34392 0.34393 0.34394 0.34596 0.34745 0.34846 0.35110 0.35204 0.35482 0.35719 0.36193 0.38526 0.38785 0.40420 0.41074 0.41448 0.41830 0.44132 0.44293 0.44734 0.44959 0.45082 0.45624 0.47131 0.48580 0.49730 0.52346 0.62271 RFO step: Lambda=-9.14435786D-08. 1 2 0.00077731 0.00000026 0.00000055 0.00000054 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 2.65524 2.76716 2.64806 2.76895 2.49177 2.82179 2.96145 2.92296 2.89489 2.09038 2.94691 2.08321 2.08904 2.79243 2.08699 2.09509 2.68590 2.67506 2.68021 2.69635 2.65823 2.07388 2.67059 2.07223 2.66798 2.06919 2.64611 2.06784 2.67831 2.06815 2.67695 2.06781 2.67731 2.06738 2.68572 2.06789 2.09315 2.07859 2.09326 2.09264 2.09252 2.07822 2.04899 2.05276 1.90420 1.76162 1.97943 1.92740 1.96909 1.93680 1.88816 1.80615 1.96167 1.91320 1.97559 1.91574 1.89015 2.00280 2.12864 2.15155 1.85852 1.90900 1.89299 1.97329 1.96035 1.86832 2.09836 2.12700 2.05707 2.12629 2.09342 2.06343 2.12000 2.08484 2.07834 2.12183 2.08593 2.07531 2.11828 2.09203 2.07269 2.11338 2.06049 2.10931 2.09023 2.12208 2.07088 2.08579 2.08352 2.11385 2.01392 2.17782 2.09143 2.08352 2.08456 2.11510 2.09242 2.12214 2.06862 2.17655 2.01131 2.09533 1.94418 1.83535 1.94383 1.91406 1.91103 1.91403 1.94231 1.94264 1.83489 1.91262 1.91499 1.91499 -3.14149 0.00413 -1.07299 3.13803 1.06609 0.00428 -3.13735 1.06553 -1.07342 3.13757 -0.02219 3.13981 -0.23421 -2.37203 1.87915 -0.36917 -2.50666 1.67359 1.74159 -0.39590 -2.49884 -2.41902 1.72667 -0.37626 0.26171 -2.90060 -1.85636 1.26452 2.30466 -0.85765 1.72925 -1.36970 -2.56458 0.61965 -0.41512 2.76911 0.38205 2.47883 -1.68764 2.51025 -1.67616 0.44056 -1.65892 0.43785 2.55457 3.08313 -0.06926 -0.03629 3.09450 -3.09677 0.04048 0.00386 3.14111 3.09531 -0.06270 -0.00460 3.12057 3.12894 -0.03319 -0.00203 3.11902 -3.12844 0.01071 0.00274 -3.14130 -0.00011 -3.14079 -3.13737 0.00512 0.00158 3.13573 -3.12368 0.01047 -0.00100 3.13664 -3.12227 0.01537 -0.00041 3.13847 -3.13949 -0.00061 -3.14081 -0.00303 -0.00010 3.13768 3.13971 0.00231 0.00570 -3.13171 -3.13825 0.00338 0.00737 -3.13418 3.13894 -0.00269 -0.00003 3.14153 0.00005 -0.00001 0.00006 -0.00002 0.00007 0.00005 0.00002 -0.00007 0.00004 0.00000 -0.00003 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00001 -0.00001 0.00003 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00003 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00003 -0.00005 0.00001 0.00003 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00003 0.00004 -0.00001 0.00001 0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00003 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 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0.00006 -0.00001 -0.00003 -0.00005 0.00008 0.00004 -0.00005 0.00002 -0.00001 0.00004 -0.00003 -0.00004 -0.00004 0.00008 -0.00003 0.00001 0.00002 -0.00001 -0.00005 0.00006 -0.00007 0.00008 -0.00001 -0.00005 -0.00001 0.00005 -0.00011 0.00002 0.00009 0.00001 0.00006 0.00003 -0.00005 0.00002 -0.00007 0.00002 0.00000 0.00004 0.00002 -0.00005 -0.00004 -0.00001 0.00007 0.00016 0.00018 0.00021 -0.00012 0.00002 0.00019 0.00015 0.00017 -0.00023 -0.00032 0.00020 -0.00003 -0.00012 -0.00004 -0.00014 -0.00023 -0.00003 -0.00012 -0.00022 -0.00019 -0.00028 -0.00038 0.00015 0.00024 0.00040 0.00049 0.00037 0.00046 -0.00043 -0.00041 -0.00042 -0.00040 -0.00036 -0.00034 -0.00014 0.00015 0.00005 0.00002 0.00031 0.00021 -0.00016 0.00013 0.00003 -0.00083 -0.00065 -0.00093 -0.00075 -0.00014 0.00004 -0.00016 0.00002 0.00013 -0.00004 0.00014 -0.00002 0.00018 0.00034 0.00000 0.00017 -0.00015 -0.00017 0.00001 0.00000 0.00008 0.00009 -0.00009 -0.00009 -0.00005 -0.00013 0.00011 0.00003 0.00002 0.00002 -0.00015 -0.00015 -0.00005 -0.00010 -0.00004 -0.00009 0.00009 0.00001 0.00008 0.00001 -0.00011 -0.00003 -0.00003 0.00005 0.00009 -0.00006 0.00009 -0.00006 -0.00006 0.00008 -0.00001 0.00012 0.00016 -0.00006 0.00017 -0.00006 0.00015 0.00020 0.00011 -0.00044 0.00010 0.00000 -0.00009 0.00000 -0.00002 0.00001 0.00000 0.00001 -0.00003 -0.00005 0.00004 -0.00002 0.00007 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00006 -0.00001 -0.00005 -0.00003 -0.00003 -0.00002 -0.00006 -0.00002 -0.00007 -0.00003 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00005 -0.00002 0.00014 -0.00045 0.00015 0.00024 0.00002 -0.00007 -0.00009 0.00000 0.00018 -0.00001 -0.00007 0.00000 -0.00006 -0.00011 0.00017 0.00000 0.00013 -0.00008 0.00014 -0.00021 0.00002 -0.00002 -0.00004 0.00006 -0.00007 0.00007 0.00000 -0.00004 0.00009 -0.00005 -0.00001 -0.00006 0.00007 0.00002 -0.00006 0.00003 -0.00002 0.00003 -0.00001 -0.00004 -0.00009 0.00013 -0.00004 0.00000 0.00004 -0.00003 -0.00005 0.00008 -0.00008 0.00006 0.00002 -0.00005 -0.00003 0.00008 -0.00009 -0.00003 0.00012 0.00002 0.00005 0.00005 -0.00005 -0.00002 -0.00006 0.00004 0.00003 0.00003 -0.00002 -0.00004 -0.00003 0.00000 0.00005 0.00012 0.00014 0.00015 -0.00017 -0.00009 0.00018 0.00016 0.00016 -0.00066 -0.00034 0.00048 0.00023 0.00018 -0.00022 -0.00015 -0.00026 -0.00007 0.00000 -0.00011 -0.00037 -0.00030 -0.00041 0.00055 0.00022 0.00089 0.00055 0.00080 0.00046 -0.00046 -0.00039 -0.00042 -0.00036 -0.00029 -0.00023 -0.00017 0.00007 0.00004 -0.00024 0.00000 -0.00003 -0.00030 -0.00006 -0.00009 -0.00124 -0.00109 -0.00088 -0.00074 -0.00002 0.00013 -0.00009 0.00006 0.00003 -0.00004 0.00010 0.00003 0.00017 0.00026 0.00003 0.00012 -0.00012 -0.00012 0.00002 0.00002 0.00003 0.00004 -0.00012 -0.00010 -0.00006 -0.00009 0.00002 -0.00001 -0.00003 -0.00002 -0.00012 -0.00011 -0.00007 -0.00007 -0.00006 -0.00006 0.00006 0.00002 0.00005 0.00001 -0.00005 -0.00001 -0.00002 0.00003 0.00007 -0.00002 0.00006 -0.00003 -0.00001 0.00007 -0.00001 0.00006 2.65539 2.76710 2.64823 2.76889 2.49192 2.82200 2.96156 2.92252 2.89500 2.09038 2.94682 2.08320 2.08903 2.79244 2.08698 2.09510 2.68587 2.67501 2.68024 2.69633 2.65830 2.07387 2.67059 2.07224 2.66799 2.06918 2.64617 2.06783 2.67826 2.06812 2.67692 2.06779 2.67725 2.06736 2.68566 2.06786 2.09315 2.07860 2.09325 2.09263 2.09251 2.07823 2.04900 2.05271 1.90418 1.76175 1.97898 1.92755 1.96933 1.93682 1.88809 1.80606 1.96166 1.91338 1.97558 1.91567 1.89015 2.00275 2.12853 2.15171 1.85852 1.90913 1.89292 1.97343 1.96013 1.86834 2.09834 2.12696 2.05713 2.12622 2.09349 2.06343 2.11996 2.08493 2.07829 2.12182 2.08586 2.07539 2.11831 2.09198 2.07272 2.11337 2.06051 2.10930 2.09019 2.12199 2.07100 2.08575 2.08352 2.11390 2.01389 2.17777 2.09151 2.08344 2.08463 2.11511 2.09237 2.12211 2.06870 2.17646 2.01128 2.09545 1.94420 1.83540 1.94388 1.91401 1.91101 1.91398 1.94235 1.94267 1.83492 1.91260 1.91495 1.91496 -3.14148 0.00417 -1.07287 3.13817 1.06623 0.00411 -3.13744 1.06571 -1.07326 3.13773 -0.02286 3.13947 -0.23374 -2.37180 1.87933 -0.36939 -2.50681 1.67332 1.74152 -0.39590 -2.49895 -2.41939 1.72637 -0.37668 0.26226 -2.90038 -1.85547 1.26508 2.30546 -0.85718 1.72879 -1.37009 -2.56501 0.61930 -0.41542 2.76889 0.38188 2.47890 -1.68760 2.51001 -1.67615 0.44053 -1.65922 0.43780 2.55448 3.08190 -0.07035 -0.03717 3.09377 -3.09679 0.04061 0.00377 3.14117 3.09535 -0.06275 -0.00450 3.12059 3.12911 -0.03293 -0.00200 3.11914 -3.12855 0.01059 0.00276 -3.14128 -0.00008 -3.14075 -3.13749 0.00502 0.00153 3.13564 -3.12366 0.01046 -0.00103 3.13662 -3.12239 0.01525 -0.00048 3.13841 -3.13955 -0.00067 -3.14076 -0.00301 -0.00006 3.13769 3.13966 0.00230 0.00568 -3.13168 -3.13818 0.00337 0.00743 -3.13421 3.13892 -0.00263 -0.00005 3.14159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000075 0.000014 0.002412 0.000777 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.338082e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 2 2 3 3 4 4 4 4 5 5 5 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 17 17 18 18 20 20 20 21 21 21 16 20 19 21 6 7 5 6 8 22 7 23 24 9 25 26 10 11 12 13 14 27 15 28 17 29 18 30 16 31 16 32 19 33 19 34 35 36 37 38 39 40 1.4051 1.4643 1.4013 1.4653 1.3186 1.4932 1.5671 1.5468 1.5319 1.1062 1.5594 1.1024 1.1055 1.4777 1.1044 1.1087 1.4213 1.4156 1.4183 1.4268 1.4067 1.0974 1.4132 1.0966 1.4118 1.095 1.4003 1.0943 1.4173 1.0944 1.4166 1.0942 1.4168 1.094 1.4212 1.0943 1.1076 1.0999 1.1077 1.1074 1.1073 1.0997 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 16 19 6 5 5 5 6 6 8 4 4 4 7 7 23 3 3 4 3 3 3 5 5 25 4 4 10 6 6 12 8 8 14 8 8 15 9 9 17 9 9 18 10 10 16 11 11 16 1 1 14 12 12 19 13 13 19 2 2 17 1 1 1 35 35 36 2 2 2 38 38 39 1 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 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 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 20 21 7 6 8 22 8 22 22 7 23 24 23 24 24 4 9 9 5 25 26 25 26 26 10 11 11 12 13 13 14 27 27 15 28 28 17 29 29 18 30 30 16 31 31 16 32 32 14 15 15 19 33 33 19 34 34 17 18 18 35 36 37 36 37 37 38 39 40 39 40 40 117.3982 117.6143 109.1027 100.9333 113.4132 110.432 112.8206 110.9706 108.1835 103.4848 112.3952 109.6185 113.1931 109.7638 108.2979 114.7522 121.9621 123.2747 106.4852 109.3778 108.4606 113.0611 112.3197 107.0471 120.227 121.8682 117.8616 121.8276 119.9439 118.2257 121.467 119.4527 119.0799 121.572 119.5148 118.9066 121.3687 119.8648 118.7563 121.088 118.0572 120.8547 119.7615 121.586 118.6524 119.507 119.3768 121.1148 115.3892 124.7801 119.8303 119.3767 119.4368 121.1861 119.8869 121.5899 118.523 124.707 115.2394 120.0536 111.3933 105.1578 111.3731 109.6673 109.4939 109.6659 111.286 111.305 105.1317 109.5852 109.7211 109.721 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 20 20 16 16 16 21 21 19 19 19 7 7 6 6 6 6 6 6 8 8 8 22 22 22 5 5 8 8 22 22 5 5 6 6 22 22 4 4 4 23 23 23 24 24 24 3 3 4 4 4 4 11 11 4 4 10 10 6 6 13 13 6 6 12 12 8 8 27 27 8 8 28 28 9 9 29 29 9 9 30 30 10 10 31 31 11 11 32 32 12 12 33 33 13 13 34 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 16 16 20 20 20 19 19 21 21 21 6 6 7 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 14 15 35 36 37 17 18 38 39 40 4 9 5 25 26 7 23 24 7 23 24 7 23 24 3 9 3 9 3 9 10 11 10 11 10 11 3 25 26 3 25 26 3 25 26 12 13 12 13 14 27 14 27 15 28 15 28 17 29 17 29 18 30 18 30 16 31 16 31 16 32 16 32 19 33 19 33 19 34 19 34 1 15 1 15 1 14 1 14 2 18 2 18 2 17 2 -179.994 0.2365 -61.4779 179.7961 61.0824 0.2453 -179.7569 61.0506 -61.5023 179.7693 -1.2716 179.8978 -13.4194 -135.9072 107.6672 -21.152 -143.6213 95.8895 99.7857 -22.6836 -143.1729 -138.5998 98.931 -21.5583 14.9946 -166.192 -106.3616 72.4517 132.0472 -49.1395 99.0789 -78.4778 -146.9397 35.5036 -23.7848 158.6585 21.8901 142.0265 -96.6949 143.827 -96.0366 25.242 -95.0492 25.0872 146.3658 176.6506 -3.9683 -2.0792 177.3019 -177.4318 2.3195 0.2212 179.9725 177.3484 -3.5926 -0.2638 178.7952 179.2753 -1.9018 -0.1161 178.7068 -179.2462 0.6136 0.157 -179.9832 -0.0061 -179.9542 -179.7583 0.2936 0.0908 179.6642 -178.9738 0.5996 -0.0573 179.7161 -178.8929 0.8805 -0.0237 179.8211 -179.8795 -0.0347 -179.9554 -0.1737 -0.0058 179.7759 179.8921 0.1323 0.3263 -179.4336 -179.8085 0.1938 0.4222 -179.5755 179.8478 -0.1543 -0.0018 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 262.19809999999984 AuxInfo=1/0/N:20,21,10,11,12,13,14,15,17,18,5,7,8,9,16,19,4,6,3,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,18.3,19.2/rA:40OON2CCC3CC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3s4;s3s5;s4;s6;s8;s8;s9;s9;s10;s11;s1s14s15;s12;s13;s2s17s18;s1;s2;s4;s5;s5;s7;s7;s10;s11;s12;s13;s14;s15;s17;s18;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.738557 0.000000 7.360769 6.393332 0.000000 5.661812 6.632108 2.393871 0.000000 6.398798 7.976950 2.441461 1.554422 0.000000 6.479262 5.627758 1.302836 1.542601 2.417931 0.000000 7.407325 7.801047 1.481619 2.462932 1.550019 2.293808 0.000000 4.158740 6.781826 3.484390 1.504421 2.530676 2.551126 3.556083 0.000000 6.649962 4.160508 2.438873 2.641087 3.838434 1.468946 3.709856 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3.818760 4.622739 1.421319 4.404774 0.000000 3.765043 7.161624 3.531674 2.576909 3.353262 2.996174 3.594588 1.415582 3.665555 2.429933 0.000000 6.584798 3.758595 3.734018 3.075886 4.531141 2.530941 4.810636 3.411132 1.418304 4.067667 3.924057 0.000000 8.045102 3.679314 2.891451 3.953205 4.871859 2.514818 4.367417 4.652098 1.426847 5.785966 4.716133 2.441655 0.000000 2.385528 8.359131 5.863073 3.864043 4.728076 4.979811 5.702504 2.467025 5.449898 1.406675 2.817644 5.010827 6.758295 0.000000 2.500353 7.888568 4.910095 3.880580 4.611756 4.381481 4.903985 2.468983 4.872381 2.820229 1.413216 4.899241 5.865602 2.452112 0.000000 1.405091 8.460398 5.925110 4.383261 5.180335 5.209603 5.820980 2.852206 5.648888 2.442698 2.444565 5.373939 6.795620 1.417302 1.416579 0.000000 7.376881 2.496327 4.913309 4.487192 5.930338 3.828284 6.120211 4.720469 2.467702 5.237470 5.092278 1.411836 2.828521 6.010549 5.888012 6.308195 0.000000 8.707780 2.383674 4.291378 5.122063 6.184920 3.805990 5.763973 5.679051 2.461693 6.661119 5.720059 2.821112 1.400262 7.531706 6.711245 7.557049 2.458440 0.000000 8.409248 1.401292 5.134145 5.341457 6.636213 4.322717 6.518583 5.710847 2.845220 6.432911 5.883258 2.441918 2.442108 7.210281 6.724738 7.345629 1.416771 1.421224 0.000000 1.464317 9.855244 7.781637 6.661679 7.343738 7.245906 7.704385 5.155383 7.565593 4.893402 4.302484 7.332957 8.484431 3.725156 2.890219 2.451962 8.045587 9.108749 8.910241 0.000000 9.510756 1.465268 7.535983 7.376033 8.796251 6.604919 8.866323 7.533146 5.150810 7.922537 7.747512 4.301035 4.892803 8.483463 8.322522 8.676227 2.890247 3.727425 2.452362 10.021295 0.000000 6.201079 6.627992 3.221997 1.106182 2.211306 2.200187 3.331748 2.151282 2.916278 2.640528 3.433850 2.956284 4.265612 4.037342 4.605900 4.844378 4.292102 5.276462 5.289966 7.234288 7.129152 0.000000 6.072035 8.910598 3.356009 2.233282 1.102386 3.322416 2.236328 2.666367 4.723570 3.333941 3.341307 5.302848 5.824992 4.363265 4.373521 4.802708 6.714622 7.125772 7.512432 6.893078 9.602704 2.841468 0.000000 7.443899 8.326092 2.991664 2.200297 1.105473 2.948830 2.195397 3.448371 4.249749 4.165051 4.388033 4.905915 5.245956 5.463099 5.642028 6.094085 6.257051 6.517626 6.954333 8.339790 9.069133 2.356728 1.789564 0.000000 8.216162 8.511504 2.131602 3.369558 2.236233 3.122816 1.104386 4.437462 4.454825 5.611248 4.693573 5.623727 4.912664 6.728016 5.982553 6.888641 6.883339 6.299701 7.169186 8.748371 9.553552 4.075906 2.856966 2.407751 0.000000 6.752109 8.394293 2.123046 3.040063 2.230288 2.938201 1.108673 3.505019 4.290422 4.758888 3.320956 5.364873 4.885276 5.621539 4.463477 5.499724 6.655435 6.260933 7.035820 7.129728 9.374529 4.058397 2.455419 3.074678 1.779525 0.000000 4.549172 7.878273 5.153011 2.757196 3.642097 4.143037 4.970387 2.181396 4.701095 1.097448 3.427648 4.244327 6.126046 2.164195 3.917642 3.432546 5.384566 6.966408 6.655277 5.853250 8.039742 2.404003 3.511906 4.009394 5.848426 5.298624 0.000000 4.659778 6.940682 2.881237 2.787138 3.366894 2.673068 3.114492 2.176192 3.373078 3.428098 1.096574 3.982425 4.167918 3.914065 2.167453 3.432607 5.113952 5.251099 5.658484 4.951900 7.711018 3.793994 3.540106 4.424885 4.174827 2.724101 4.340449 0.000000 5.906319 4.651387 4.071790 2.702759 4.249428 2.760077 4.861121 2.815440 2.181097 3.166281 3.594942 1.094968 3.439491 4.130370 4.475394 4.701303 2.163255 3.915901 3.428027 6.820518 4.948420 2.387050 4.870585 4.623159 5.739794 5.395333 3.237665 3.945865 0.000000 8.529258 4.557480 2.535917 4.242051 4.835315 2.697578 4.009003 5.048598 2.168417 6.314545 4.992762 3.425168 1.094253 7.308026 6.196680 7.260136 3.922596 2.174806 3.441344 8.879662 5.863320 4.713319 5.799863 5.203860 4.387021 4.478913 6.698654 4.256417 4.334436 0.000000 2.563216 9.025223 6.875661 4.748311 5.575792 5.944206 6.673154 3.465213 6.356142 2.188422 3.911896 5.766831 7.691250 1.094419 3.434837 2.166567 6.667531 8.391879 7.943815 4.024105 8.998009 4.741354 5.147541 6.199026 7.663303 6.629497 2.513446 5.008229 4.800380 8.297730 0.000000 2.792008 8.216544 5.360710 4.746532 5.374850 5.009923 5.404637 3.450519 5.432212 3.914297 2.170650 5.568883 6.228395 3.451533 1.094240 2.192277 6.447334 7.021582 7.123579 2.587989 8.707436 5.560070 5.142978 6.450060 6.446080 4.796819 5.011739 2.480093 5.298341 6.467646 4.346670 0.000000 7.381077 2.789529 5.869215 5.102735 6.612418 4.699357 6.980190 5.163574 3.450520 5.403535 5.611396 2.169869 3.922427 6.042514 6.234790 6.434215 1.094010 3.457598 2.193012 8.122215 2.589109 4.762123 7.314016 6.912955 7.780240 7.505412 5.458869 5.805053 2.476328 5.016400 6.544357 6.836873 0.000000 9.632515 2.559632 4.964752 6.097336 7.046271 4.695697 6.457215 6.683139 3.461979 7.716352 6.623802 3.915109 2.182544 8.564701 7.591005 8.511400 3.438927 1.094278 2.168546 9.933916 4.022030 6.296478 8.007168 7.358428 6.886101 6.916042 8.045474 6.048377 5.009796 2.534695 9.443238 7.799746 4.349936 0.000000 2.134100 9.120211 7.585282 6.666347 7.487506 7.033990 7.710834 5.208243 7.172233 5.124651 4.228480 6.925059 7.964687 4.095671 2.877580 2.777786 7.500627 8.471544 8.259295 1.107649 9.293746 7.261781 7.187707 8.506521 8.775227 7.158246 6.125463 4.741386 6.540266 8.385723 4.522298 2.379709 7.587067 9.239085 0.000000 2.048514 10.693740 8.867520 7.658818 8.340524 8.300642 8.764151 6.136127 8.587884 5.717774 5.369266 8.268478 9.518547 4.433846 3.963107 3.329424 8.915077 10.087894 9.810825 1.099945 10.757632 8.168094 7.839159 9.309785 9.802115 8.188647 6.597671 6.048674 7.710194 9.946956 4.492312 3.681806 8.899268 10.912807 1.804677 0.000000 2.133894 10.312065 7.572263 6.646051 7.112297 7.212510 7.352902 5.204171 7.702135 5.121701 4.225600 7.666492 8.582024 4.093478 2.874941 2.774700 8.495677 9.329230 9.293386 1.107706 10.615381 7.339623 6.582908 8.143129 8.343072 6.655213 6.121758 4.745546 7.204591 8.846467 4.521649 2.383696 8.696855 10.121668 1.809084 1.804708 0.000000 9.659778 2.133397 7.607314 7.229929 8.645477 6.596301 8.867908 7.486301 5.199312 7.764354 7.899190 4.223412 5.121324 8.409769 8.539554 8.781607 2.875148 4.095200 2.774957 10.317762 1.107378 6.823669 9.459827 8.804268 9.523233 9.474765 7.730676 7.954090 4.741907 6.128795 8.851817 9.048134 2.385761 4.518395 9.681829 11.047700 10.928791 0.000000 8.722244 2.133583 7.605340 7.258871 8.746316 6.609760 8.876152 7.190304 5.207385 7.482275 7.314621 4.229723 5.128149 7.880611 7.723271 7.998735 2.878419 4.099953 2.778406 9.190800 1.107313 7.063014 9.458796 9.122928 9.661470 9.288385 7.677072 7.363780 4.740393 6.136350 8.352228 8.071511 2.381285 4.522654 8.438080 9.870767 9.847402 1.809559 0.000000 10.472734 2.048838 8.461718 8.437215 9.832989 7.598970 9.833063 8.605526 6.128982 9.011350 8.765073 5.366688 5.712522 9.540551 9.309769 9.686003 3.962269 4.432144 3.327771 10.915988 1.099746 8.204368 10.659334 10.095230 10.485072 10.331788 9.137214 8.680417 6.044699 6.606275 10.044231 9.633054 3.683042 4.485328 10.136931 11.624771 11.522834 1.804889 1.804834 0.000000 0.3887301 0.1748404 0.1359971 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= 242 242 243 243 243 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 13530 NPrTT= 69133 LenC2= 11683 LenP2D= 37062. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 5.74D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 240 240 241 241 241 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -900.988354996392 -901.090271966138 -0.101916969747 -901.236942840744 -0.146670874606 -900.924502954950 0.312439885794 -901.241956012695 -0.317453057745 -901.278848412380 -0.036892399684 -901.279001816119 -0.000153403740 -901.279047159364 -0.000045343244 -901.279048828917 -0.000001669553 -901.278899858234 0.000148970683 -901.278900779556 -0.000000921322 -901.278900549255 0.000000230300 -901.278901012071 -0.000000462815 -901.278901024173 -0.000000012103 -901.278901025791 -0.000000001618 -901.278901026184 -0.000000000393 -901.278901026233 -0.000000000049 -901.278901026207 0.000000000026 -901.278901026 18 8.976462771700e+02 -5.251782893968e+03 1.876671080559e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604244. IVT= 206118 IEndB= 206118 NGot= 939524096 MDV= 462638853 LenX= 462638853 LenY= 462576908 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.55825253e-01 1.05238326e+00 2.60622071e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.007416748 0.009045193 0.003233153 0.009948338 0.004363000 -0.003892024 0.007080886 -0.011400988 -0.012945153 0.005938901 -0.004984460 0.005459737 -0.006553952 -0.006133912 0.003713197 -0.007111334 0.002542243 0.009553598 0.002017336 -0.004262004 -0.003222061 0.005640910 -0.001657087 0.005941866 -0.004997562 -0.009264038 -0.003226241 0.000922266 -0.001458183 0.004744677 0.003018843 -0.004646056 -0.004274446 -0.007195392 0.001596839 0.007388245 0.003097490 -0.008987108 -0.007936799 0.000235956 -0.000940766 -0.000603555 -0.001228423 0.000946364 -0.004525919 -0.003306666 0.002572845 0.012398866 -0.000187480 0.003284465 0.002451544 -0.003199657 -0.003070711 0.000249239 0.006981605 -0.004105530 -0.007180137 -0.006306735 0.006752811 0.009952665 0.011152015 -0.000520669 -0.007620405 -0.003136436 0.002788738 -0.003855434 -0.000058656 0.001762598 -0.000089907 0.000401101 -0.001683444 0.002139056 0.000279889 0.001229738 -0.001617065 0.001780264 -0.000433008 0.000381869 0.001605582 -0.002012833 0.004081415 0.001988858 -0.001204692 -0.001867144 -0.001228027 -0.000219181 0.000052902 -0.002575464 -0.000352173 0.001556244 -0.002737249 0.003157735 0.001860480 -0.001266023 0.002418494 -0.005942310 -0.000196104 0.005489829 0.003637240 0.003610150 0.001073552 -0.001622555 0.005016548 0.003081898 -0.007311368 -0.001616476 0.002930440 -0.007637554 -0.003223332 -0.003530796 -0.008114948 -0.000879376 0.002078617 0.008896282 -0.005912375 0.006871137 0.001208356 -0.000383471 0.006881103 0.004584396 0.012945153 0.004948000 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -901.288625659062 -901.288662460125 -0.000036801062 -901.288832063485 -0.000169603361 -901.288823146295 0.000008917190 -901.288833659949 -0.000010513653 -901.288833666609 -0.000000006660 -901.288833830868 -0.000000164259 -901.288833834880 -0.000000004012 -901.288833835026 -0.000000000146 -901.288833835129 -0.000000000103 -901.288833835153 -0.000000000024 -901.288833835 11 8.967614484786e+02 -5.201510220105e+03 1.852009696564e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604244. IVT= 206118 IEndB= 206118 NGot= 939524096 MDV= 462638853 LenX= 462638853 LenY= 462576908 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.795010 -18.791147 -13.980827 -9.965762 -9.962449 -9.952524 -9.950608 -9.935700 -9.912636 -9.912620 -9.909734 -9.908047 -9.907662 -9.906280 -9.905553 -9.905503 -9.903554 -9.902305 -9.900492 -9.899851 -9.894985 -0.970372 -0.966277 -0.851274 -0.776402 -0.774170 -0.711093 -0.698298 -0.680018 -0.677653 -0.666281 -0.653241 -0.630448 -0.612506 -0.557283 -0.553948 -0.542512 -0.535915 -0.513246 -0.487736 -0.479093 -0.469892 -0.443857 -0.437813 -0.423000 -0.414349 -0.412650 -0.411777 -0.401166 -0.399055 -0.389420 -0.384702 -0.374002 -0.373559 -0.366540 -0.363055 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57.393770 57.385218 57.381879 80.066324 105.841654 105.841411 8.967614484786D+02 PT4637.900S Sat Nov 4 04:16:17 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 O O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.260070 -0.252197 -0.052713 -0.407515 -0.495929 -0.012486 -0.484639 0.532788 0.392906 -0.441354 -0.373686 -0.360604 -0.377605 -0.373081 -0.383390 0.315773 -0.407652 -0.374474 0.322769 -0.541003 -0.540671 0.240658 0.241719 0.230488 0.228040 0.223661 0.242575 0.250705 0.250207 0.282067 0.254811 0.245161 0.245932 0.257030 0.222823 0.243466 0.222295 0.224053 0.224422 0.244721 0.00000 -9.95252 -9.95061 -9.93570 -9.91264 -9.91262 -9.90973 -9.90805 -9.90766 -9.90628 -9.90555 -9.90550 -9.90355 -9.90231 -9.90049 -9.89985 -9.89498 -0.97037 -0.96628 -0.85127 -0.77640 -0.77417 -0.71109 -0.69830 -0.68002 -0.67765 -0.66628 -0.65324 -0.63045 -0.61251 -0.55728 -0.55395 -0.54251 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5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 1.13233 0.85936 0.94520 0.90203 1.18574 1.16453 1.07852 0.37910 0.35890 0.26152 1.13233 0.85936 0.94604 0.90083 1.15220 1.06605 1.21007 0.35960 0.24342 0.39000 1.15987 0.83018 0.88832 0.78269 0.97076 0.89798 1.00677 0.16703 0.08158 0.27561 1.17430 0.81394 0.71853 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0.09811 0.08304 -0.11238 1.17430 0.81408 0.74388 0.53403 0.87921 0.89979 0.86237 0.06966 0.20114 0.19705 1.17434 0.81407 0.74749 0.55992 0.91135 0.86424 0.85378 0.16376 0.08368 0.18522 1.17449 0.81400 0.77762 0.32524 0.80184 0.83386 0.88553 0.04332 -0.01869 0.04668 1.17435 0.81432 0.74817 0.68674 0.95512 0.94555 0.73427 0.20287 0.19899 0.07803 1.17435 0.81432 0.74847 0.68728 0.97572 0.78900 0.87061 0.22286 0.11017 0.14533 0.51542 0.24868 0.51238 0.25273 0.51489 0.25710 0.51442 0.25013 0.51213 0.26430 0.51666 0.24869 0.51524 0.23940 0.51683 0.23995 0.51114 0.20689 0.51190 0.23994 0.51572 0.24491 0.51568 0.24528 0.51163 0.23805 0.51172 0.26695 0.51314 0.24250 0.51176 0.26759 0.51163 0.26631 0.51165 0.26563 0.51298 0.24117 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 O O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.267232 -0.259909 -0.060793 -0.394712 -0.480398 0.016886 -0.493762 0.498982 0.376581 -0.424710 -0.364800 -0.381535 -0.376223 -0.358940 -0.364672 0.312137 -0.375526 -0.357862 0.316108 -0.538408 -0.538089 0.235901 0.234882 0.228004 0.235449 0.223573 0.234651 0.245357 0.243211 0.281970 0.248160 0.239374 0.239044 0.250325 0.221334 0.244364 0.220649 0.222061 0.222718 0.245852 0.00000 -4.65639580e-01 9.21753712e-01 3.64053100e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1835 2.3429 0.9253 2.7832 -120.5665 -113.9535 -115.1353 8.6387 13.5974 -3.1334 -4.0148 2.5983 1.4165 8.6387 13.5974 -3.1334 3.9735 21.1618 3.2155 12.8708 61.4528 -25.4068 -21.2240 13.4054 5.0331 43.6225 -6860.7738 -2754.3476 -777.0621 50.1915 210.6122 132.4691 -57.2235 -73.8943 -23.1034 -1384.4826 -1157.0564 -605.3867 -7.0434 114.5605 -47.9302 0 -901.2888338 4.963E-9 3.376E-5 -2.9848715,1.9317487,1.0531228,6.4226836,10.1093259,-2.3295948 C01 [X(C18H19N1O2)] -0.4656396 0.9217537 0.3640531 @ -0.000028596 0.000035256 -0.000025258 0.000042671 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0.000008273 0.000008089 -0.000008767 -0.000000644 0.000001624 0.000002728 -0.000002699 0.000013566 -0.000010062 0.000004066 -0.000001310 -0.000001621 0.000011356 0.000006640 -0.000003440 -0.000013495 -0.000012671 -0.000007143 -0.000000567 -0.000008535 0.000001608 0.000005784 -0.000004546 0.000003863 -0.000001558 -0.000005719 0.000009084 0.000008506 0.000008549 0.000004241 -0.000014034 0.000008915 -0.000000949 -0.000008263 0.000004264 0.000006174 -0.000007950 262.19809999999984 AuxInfo=1/0/N:20,21,10,11,12,13,14,15,17,18,5,7,8,9,16,19,4,6,3,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,18.3,19.2/rA:40OON2CCC3CC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3s4;s3s5;s4;s6;s8;s8;s9;s9;s10;s11;s1s14s15;s12;s13;s2s17s18;s1;s2;s4;s5;s5;s7;s7;s10;s11;s12;s13;s14;s15;s17;s18;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000201293 EM64L-G09RevD.01 4-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C18H19NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 262.19809999999984 0 1 AuxInfo=1/0/N:20,21,10,11,12,13,14,15,17,18,5,7,8,9,16,19,4,6,3,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,18.3,19.2/rA:40OON2CCC3CC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3s4;s3s5;s4;s6;s8;s8;s9;s9;s10;s11;s1s14s15;s12;s13;s2s17s18;s1;s2;s4;s5;s5;s7;s7;s10;s11;s12;s13;s14;s15;s17;s18;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21427.inp" -scrdir="/scratch/" chk=000201293-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 000201293 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 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 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000281 0.000061 0.049008 0.015109 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.122190e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1551.4502622462 248 580 248 75 75 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 40 40 40 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 262.19809999999984 AuxInfo=1/0/N:20,21,10,11,12,13,14,15,17,18,5,7,8,9,16,19,4,6,3,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,18.3,19.2/rA:40OON2CCC3CC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3s4;s3s5;s4;s6;s8;s8;s9;s9;s10;s11;s1s14s15;s12;s13;s2s17s18;s1;s2;s4;s5;s5;s7;s7;s10;s11;s12;s13;s14;s15;s17;s18;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.418307 0.000000 7.286060 6.482388 0.000000 5.784161 6.729726 2.416413 0.000000 6.537598 8.034680 2.446044 1.567130 0.000000 6.593004 5.719673 1.318586 1.546766 2.401640 0.000000 7.160377 7.893376 1.493229 2.455094 1.559436 2.292843 0.000000 4.254083 7.039945 3.410636 1.531911 2.590469 2.564614 3.383708 0.000000 6.952223 4.243138 2.446446 2.661595 3.825365 1.477688 3.715632 3.343700 0.000000 3.686499 7.676849 4.765200 2.561085 3.517305 3.818760 4.622738 1.421319 4.404774 0.000000 3.765043 7.161624 3.531674 2.576909 3.353261 2.996174 3.594588 1.415581 3.665555 2.429933 0.000000 6.584798 3.758595 3.734018 3.075886 4.531141 2.530941 4.810636 3.411132 1.418304 4.067667 3.924058 0.000000 8.045102 3.679313 2.891451 3.953206 4.871859 2.514818 4.367417 4.652098 1.426847 5.785967 4.716134 2.441655 0.000000 2.385528 8.359131 5.863074 3.864043 4.728076 4.979812 5.702504 2.467026 5.449898 1.406675 2.817644 5.010827 6.758295 0.000000 2.500353 7.888567 4.910095 3.880579 4.611755 4.381480 4.903985 2.468983 4.872380 2.820229 1.413216 4.899241 5.865602 2.452113 0.000000 1.405091 8.460398 5.925111 4.383261 5.180334 5.209603 5.820981 2.852206 5.648888 2.442698 2.444565 5.373940 6.795621 1.417303 1.416579 0.000000 7.376880 2.496327 4.913308 4.487192 5.930338 3.828284 6.120211 4.720468 2.467701 5.237470 5.092278 1.411836 2.828521 6.010549 5.888011 6.308195 0.000000 8.707779 2.383673 4.291377 5.122063 6.184919 3.805990 5.763972 5.679050 2.461692 6.661119 5.720059 2.821112 1.400261 7.531706 6.711245 7.557049 2.458440 0.000000 8.409248 1.401292 5.134145 5.341457 6.636212 4.322717 6.518583 5.710847 2.845219 6.432911 5.883258 2.441918 2.442107 7.210281 6.724738 7.345629 1.416771 1.421224 0.000000 1.464318 9.855244 7.781637 6.661679 7.343737 7.245906 7.704384 5.155383 7.565592 4.893402 4.302484 7.332957 8.484432 3.725156 2.890219 2.451961 8.045586 9.108749 8.910241 0.000000 9.510756 1.465268 7.535983 7.376033 8.796250 6.604918 8.866323 7.533146 5.150809 7.922537 7.747513 4.301035 4.892803 8.483463 8.322522 8.676227 2.890248 3.727425 2.452362 10.021295 0.000000 6.201079 6.627992 3.221998 1.106183 2.211306 2.200188 3.331748 2.151282 2.916279 2.640528 3.433850 2.956284 4.265613 4.037343 4.605900 4.844378 4.292102 5.276461 5.289966 7.234289 7.129152 0.000000 6.072035 8.910597 3.356010 2.233282 1.102386 3.322416 2.236329 2.666367 4.723570 3.333940 3.341307 5.302848 5.824992 4.363266 4.373521 4.802709 6.714622 7.125771 7.512432 6.893079 9.602704 2.841468 0.000000 7.443899 8.326092 2.991665 2.200297 1.105474 2.948831 2.195397 3.448371 4.249750 4.165051 4.388033 4.905915 5.245956 5.463099 5.642027 6.094085 6.257051 6.517625 6.954333 8.339790 9.069133 2.356728 1.789563 0.000000 8.216161 8.511504 2.131602 3.369559 2.236233 3.122816 1.104386 4.437462 4.454825 5.611248 4.693573 5.623728 4.912664 6.728016 5.982553 6.888641 6.883339 6.299700 7.169186 8.748371 9.553552 4.075906 2.856966 2.407750 0.000000 6.752108 8.394292 2.123047 3.040063 2.230288 2.938201 1.108673 3.505019 4.290422 4.758887 3.320956 5.364873 4.885276 5.621539 4.463477 5.499724 6.655434 6.260933 7.035820 7.129728 9.374529 4.058397 2.455419 3.074677 1.779525 0.000000 4.549172 7.878272 5.153013 2.757197 3.642097 4.143038 4.970387 2.181396 4.701095 1.097448 3.427648 4.244327 6.126047 2.164195 3.917642 3.432546 5.384566 6.966408 6.655278 5.853250 8.039742 2.404004 3.511907 4.009395 5.848427 5.298624 0.000000 4.659777 6.940682 2.881237 2.787138 3.366893 2.673068 3.114491 2.176192 3.373078 3.428097 1.096575 3.982426 4.167918 3.914065 2.167453 3.432607 5.113952 5.251099 5.658484 4.951899 7.711018 3.793994 3.540106 4.424884 4.174827 2.724101 4.340449 0.000000 5.906319 4.651386 4.071790 2.702759 4.249427 2.760077 4.861121 2.815440 2.181097 3.166282 3.594942 1.094968 3.439491 4.130370 4.475394 4.701303 2.163254 3.915900 3.428027 6.820518 4.948420 2.387050 4.870584 4.623159 5.739793 5.395333 3.237665 3.945866 0.000000 8.529257 4.557479 2.535916 4.242051 4.835315 2.697577 4.009003 5.048597 2.168417 6.314545 4.992762 3.425167 1.094253 7.308026 6.196679 7.260136 3.922596 2.174805 3.441343 8.879661 5.863319 4.713319 5.799863 5.203860 4.387022 4.478913 6.698655 4.256416 4.334435 0.000000 2.563215 9.025223 6.875662 4.748311 5.575792 5.944207 6.673155 3.465213 6.356142 2.188423 3.911897 5.766832 7.691251 1.094419 3.434838 2.166567 6.667531 8.391879 7.943816 4.024106 8.998009 4.741355 5.147542 6.199027 7.663304 6.629498 2.513446 5.008229 4.800380 8.297730 0.000000 2.792007 8.216543 5.360710 4.746532 5.374850 5.009923 5.404636 3.450518 5.432211 3.914296 2.170649 5.568883 6.228395 3.451533 1.094241 2.192276 6.447334 7.021581 7.123579 2.587989 8.707436 5.560070 5.142978 6.450059 6.446080 4.796818 5.011739 2.480093 5.298341 6.467645 4.346670 0.000000 7.381077 2.789529 5.869215 5.102735 6.612418 4.699357 6.980190 5.163574 3.450520 5.403535 5.611396 2.169869 3.922427 6.042514 6.234790 6.434215 1.094011 3.457598 2.193012 8.122215 2.589109 4.762124 7.314016 6.912956 7.780241 7.505412 5.458869 5.805054 2.476328 5.016401 6.544358 6.836873 0.000000 9.632514 2.559631 4.964752 6.097336 7.046271 4.695697 6.457215 6.683139 3.461979 7.716352 6.623802 3.915109 2.182544 8.564701 7.591005 8.511401 3.438926 1.094278 2.168545 9.933916 4.022029 6.296479 8.007168 7.358429 6.886102 6.916043 8.045474 6.048378 5.009796 2.534695 9.443239 7.799746 4.349936 0.000000 2.134100 9.120210 7.585282 6.666347 7.487505 7.033990 7.710834 5.208242 7.172232 5.124650 4.228480 6.925059 7.964687 4.095671 2.877580 2.777785 7.500626 8.471543 8.259295 1.107649 9.293746 7.261781 7.187708 8.506520 8.775227 7.158246 6.125462 4.741386 6.540266 8.385722 4.522298 2.379708 7.587067 9.239085 0.000000 2.048515 10.693740 8.867520 7.658818 8.340523 8.300642 8.764150 6.136127 8.587884 5.717774 5.369266 8.268479 9.518547 4.433846 3.963108 3.329423 8.915077 10.087894 9.810825 1.099945 10.757632 8.168094 7.839159 9.309784 9.802115 8.188647 6.597671 6.048674 7.710194 9.946955 4.492312 3.681806 8.899268 10.912807 1.804678 0.000000 2.133895 10.312064 7.572264 6.646051 7.112297 7.212510 7.352902 5.204171 7.702134 5.121701 4.225600 7.666492 8.582024 4.093478 2.874941 2.774700 8.495677 9.329229 9.293386 1.107706 10.615380 7.339623 6.582909 8.143129 8.343072 6.655213 6.121758 4.745546 7.204591 8.846466 4.521649 2.383696 8.696855 10.121668 1.809083 1.804708 0.000000 9.659777 2.133397 7.607314 7.229929 8.645477 6.596301 8.867908 7.486300 5.199311 7.764354 7.899191 4.223412 5.121324 8.409769 8.539553 8.781607 2.875148 4.095200 2.774957 10.317763 1.107379 6.823669 9.459827 8.804268 9.523234 9.474765 7.730676 7.954091 4.741907 6.128795 8.851817 9.048134 2.385761 4.518394 9.681829 11.047701 10.928791 0.000000 8.722243 2.133583 7.605339 7.258871 8.746315 6.609759 8.876151 7.190303 5.207384 7.482275 7.314621 4.229722 5.128149 7.880611 7.723271 7.998735 2.878419 4.099953 2.778406 9.190800 1.107313 7.063013 9.458796 9.122928 9.661470 9.288384 7.677072 7.363780 4.740392 6.136349 8.352228 8.071510 2.381284 4.522653 8.438079 9.870767 9.847401 1.809559 0.000000 10.472734 2.048839 8.461718 8.437215 9.832989 7.598970 9.833064 8.605526 6.128982 9.011350 8.765073 5.366689 5.712522 9.540551 9.309769 9.686003 3.962270 4.432145 3.327772 10.915988 1.099747 8.204369 10.659334 10.095230 10.485073 10.331789 9.137214 8.680418 6.044699 6.606276 10.044231 9.633054 3.683042 4.485328 10.136931 11.624772 11.522834 1.804889 1.804835 0.000000 C18H19NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 262.19809999999984 AuxInfo=1/0/N:20,21,10,11,12,13,14,15,17,18,5,7,8,9,16,19,4,6,3,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,18.3,19.2/rA:40OON2CCC3CC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3s4;s3s5;s4;s6;s8;s8;s9;s9;s10;s11;s1s14s15;s12;s13;s2s17s18;s1;s2;s4;s5;s5;s7;s7;s10;s11;s12;s13;s14;s15;s17;s18;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3887301 0.1748404 0.1359971 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= 13530 NPrTT= 69133 LenC2= 11683 LenP2D= 37062. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 5.74D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 240 240 241 241 241 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -901.016341830147 -901.107889114842 -0.091547284695 -901.243364775053 -0.135475660211 -900.888436196454 0.354928578599 -901.245132853696 -0.356696657243 -901.288298474731 -0.043165621035 -901.288377892333 -0.000079417602 -901.288430676843 -0.000052784510 -901.288432660519 -0.000001983676 -901.288874315030 -0.000441654511 -901.288875172417 -0.000000857387 -901.288874765342 0.000000407075 -901.288875311812 -0.000000546470 -901.288875332412 -0.000000020600 -901.288875333472 -0.000000001060 -901.288875333625 -0.000000000154 -901.288875333668 -0.000000000043 -901.288875333645 0.000000000023 -901.288875334 18 8.967611979149e+02 -5.201509809061e+03 1.852009473567e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=484604656. IVT= 206530 IEndB= 206530 NGot= 939524096 MDV= 462638441 LenX= 462638441 LenY= 462576496 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= 30876 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 939523444 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=484409970. 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.30D-14 1.00D-09 XBig12= 4.84D+02 1.06D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.30D-14 1.00D-09 XBig12= 1.72D+02 2.13D+00. 120 vectors produced by pass 2 Test12= 1.30D-14 1.00D-09 XBig12= 7.34D-01 6.63D-02. 120 vectors produced by pass 3 Test12= 1.30D-14 1.00D-09 XBig12= 3.81D-04 1.35D-03. 80 vectors produced by pass 4 Test12= 1.30D-14 1.00D-09 XBig12= 4.70D-08 2.36D-05. 8 vectors produced by pass 5 Test12= 1.30D-14 1.00D-09 XBig12= 2.93D-12 1.57D-07. 3 vectors produced by pass 6 Test12= 1.30D-14 1.00D-09 XBig12= 1.24D-15 2.59D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 571 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 215.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 247.217 13.879 231.753 4.761 -14.647 168.873 398.044 26.225 436.114 22.133 -64.526 357.035 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3641.400S Sat Nov 4 04:31:39 2017 -18.79501 -18.79115 -13.98083 -9.96577 -9.96245 -9.95252 -9.95061 -9.93570 -9.91264 -9.91262 -9.90974 -9.90806 -9.90767 -9.90629 -9.90555 -9.90550 -9.90355 -9.90231 -9.90050 -9.89986 -9.89499 -0.97037 -0.96628 -0.85127 -0.77640 -0.77419 -0.71109 -0.69830 -0.68002 -0.67765 -0.66628 -0.65324 -0.63045 -0.61251 -0.55729 -0.55395 -0.54251 -0.53592 -0.51325 -0.48775 -0.47909 -0.46989 -0.44386 -0.43781 -0.42300 -0.41435 -0.41265 -0.41178 -0.40117 -0.39906 -0.38942 -0.38470 -0.37400 -0.37356 -0.36654 -0.36306 -0.34579 -0.34269 -0.33938 -0.33433 -0.31722 -0.31367 -0.30963 -0.30773 -0.29832 -0.28221 -0.27919 -0.27742 -0.26732 -0.24239 -0.22682 -0.22477 -0.20093 -0.18871 -0.18478 -0.06443 -0.03895 -0.03554 -0.02421 0.01680 0.04281 0.04437 0.08352 0.08820 0.09060 0.09194 0.09375 0.09941 0.10851 0.11670 0.12211 0.12911 0.13500 0.14436 0.15144 0.15315 0.15567 0.15813 0.16675 0.16687 0.16834 0.16939 0.17355 0.18202 0.18896 0.19497 0.20100 0.20253 0.21062 0.21637 0.22413 0.22916 0.23081 0.23475 0.23685 0.24870 0.26054 0.26863 0.28000 0.28468 0.28581 0.29214 0.29574 0.29620 0.30063 0.30422 0.31099 0.31403 0.32133 0.33320 0.33889 0.34677 0.35679 0.35817 0.36419 0.36468 0.37192 0.37274 0.37816 0.38342 0.38956 0.39778 0.40231 0.41241 0.41762 0.41882 0.42131 0.42537 0.42891 0.43635 0.43929 0.44919 0.45105 0.45966 0.47186 0.48136 0.49308 0.49931 0.50901 0.52306 0.52957 0.54115 0.55386 0.55945 0.57874 0.58302 0.60975 0.61421 0.62803 0.63543 0.63954 0.65510 0.66613 0.67563 0.68018 0.72002 0.73288 0.74100 0.75142 0.77214 0.78466 0.79184 0.79383 0.80602 0.86128 0.86713 0.87315 0.87648 0.91843 0.92168 0.93160 0.94140 0.97137 0.97465 0.99242 0.99261 1.01292 1.02387 1.03235 1.04504 1.04728 1.04873 1.05769 1.06296 1.07832 1.08750 1.09412 1.10147 1.12433 1.13081 1.17124 1.18492 1.20066 1.21586 1.22040 1.25177 1.29646 1.31373 1.32138 1.39226 1.39555 1.43062 1.49410 1.50689 1.58565 1.78437 1.79286 22.28493 22.37045 22.51021 22.51218 22.53618 22.54416 22.57235 22.57888 22.58097 22.60699 22.62436 22.67029 22.70703 22.72529 22.73552 22.73568 22.79256 22.79670 31.58382 41.55550 41.56126 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 O O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.267227 -0.259896 -0.060749 -0.394779 -0.480385 0.016967 -0.493791 0.498944 0.376554 -0.424697 -0.364779 -0.381644 -0.376184 -0.358929 -0.364659 0.312105 -0.375532 -0.357892 0.316078 -0.538399 -0.538043 0.235928 0.234889 0.228005 0.235453 0.223579 0.234650 0.245359 0.243246 0.281960 0.248155 0.239375 0.239050 0.250349 0.221332 0.244361 0.220648 0.222046 0.222706 0.245846 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O N C C C C C C C C C C C C C C C C C C -0.267227 -0.259896 -0.060749 -0.158851 -0.017491 0.016967 -0.034759 0.498944 0.376554 -0.190047 -0.119419 -0.138398 -0.094225 -0.110774 -0.125284 0.312105 -0.136482 -0.107544 0.316078 0.147942 0.152555 0.00000 4.45318794e-01 -9.28993586e-01 3.70884006e-01 2.47217498e+02 1.38790803e+01 2.31752968e+02 4.76099234e+00 -1.46465301e+01 1.68872956e+02 -7.6376 -1.7743 0.0003 0.0006 0.0008 9.3917 23.4373 33.0214 34.8152 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.3897 32.9167 34.7693 65.4853 82.3960 90.6021 115.6053 123.0861 141.2304 187.5596 201.3245 223.1350 241.0065 241.6471 252.6902 273.4808 297.8252 324.9463 388.6880 413.9478 414.3912 435.6444 442.8083 472.0943 500.7992 519.9266 544.4061 591.7750 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