Gaussian 09 GINC-KIMIK2019 CBGUSER 000232779 EM64L-G09RevD.01 15-Dec-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 234.18799999999987 0 1 AuxInfo=1/0/N:7,8,12,19,17,18,15,16,11,5,13,3,10,14,4,9,6,2,1/E:(1,2)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.2/rA:38ON2CC3C3C3CCC3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s1s4;s3;s3;s2s5;s9;s6s10;s10;s2;s13;s14;s14;s15;s16;s17s18;s3;s5;s7;s7;s7;s8;s8;s8;s11;s12;s12;s12;s1;s13;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29659.inp" -scrdir="/scratch/" chk=000232779.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 000232779 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 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 (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 1 1 2 2 3 3 3 3 4 4 5 5 6 7 7 7 8 8 8 9 10 10 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 6 32 9 13 4 7 8 20 5 6 9 21 11 22 23 24 25 26 27 10 11 12 28 29 30 31 14 33 15 16 17 34 18 35 19 36 19 37 38 1.3758 1.0031 1.4287 1.2962 1.5131 1.5327 1.5324 1.1306 1.3969 1.4096 1.4059 1.0905 1.4019 1.0957 1.0952 1.0963 1.0967 1.0949 1.0961 1.4225 1.3965 1.4904 1.0887 1.0963 1.1005 1.104 1.4816 1.1031 1.4064 1.4042 1.3962 1.0886 1.3975 1.0926 1.3995 1.0886 1.398 1.0889 1.0885 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 9 4 4 4 7 7 8 3 3 5 4 4 9 1 1 4 3 3 3 22 22 23 3 3 3 25 25 26 2 2 5 9 9 11 6 6 10 10 10 10 29 29 30 2 2 14 13 13 15 14 14 17 14 14 18 15 15 19 16 16 19 17 17 18 1 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 32 13 7 8 20 8 20 20 5 6 6 9 21 21 4 11 11 22 23 24 23 24 24 25 26 27 26 27 27 5 10 10 11 12 12 10 28 28 29 30 31 30 31 31 14 33 33 15 16 16 17 34 34 18 35 35 19 36 36 19 37 37 18 38 38 111.0485 121.4444 110.9902 110.898 108.0258 111.5476 107.5832 107.6129 122.0358 120.6054 117.3584 121.2604 119.1074 119.6223 122.5887 114.8453 122.566 111.7581 111.3522 111.2697 107.2765 107.1203 107.838 111.2529 111.4451 111.7851 107.8705 106.903 107.35 122.0738 117.3583 120.3929 118.8081 120.8989 120.2847 119.6075 119.0191 121.3726 113.0468 110.9398 111.0138 107.7457 107.6239 106.1532 119.7354 125.6818 114.5797 118.7398 121.6557 119.604 120.0393 120.251 119.709 120.0584 119.5741 120.3671 120.1789 119.8886 119.9324 120.1851 119.7866 120.0282 119.9341 119.9928 120.0731 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 32 32 13 13 9 9 7 7 8 8 20 20 4 4 4 8 8 8 20 20 20 4 4 4 7 7 7 20 20 20 3 3 6 6 3 3 5 5 4 4 21 21 1 1 4 4 2 2 5 5 9 9 12 12 9 9 9 11 11 11 2 2 33 33 13 13 16 16 13 13 15 15 14 14 34 34 14 14 35 35 15 15 36 36 16 16 37 37 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 9 9 9 9 10 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 6 6 9 9 13 13 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 5 5 5 5 6 6 6 6 9 9 9 9 11 11 11 11 10 10 10 10 11 11 11 11 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 4 11 5 10 14 33 5 6 5 6 5 6 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 9 21 9 21 1 11 1 11 2 10 2 10 10 28 10 28 11 12 11 12 6 28 6 28 29 30 31 29 30 31 15 16 15 16 17 34 17 34 18 35 18 35 19 36 19 36 19 37 19 37 18 38 18 38 17 38 17 38 -0.3981 179.5752 -45.1617 139.6328 179.0852 -1.5931 62.0236 -118.1897 -62.5575 117.2292 179.7413 -0.472 -65.6889 174.3534 54.0137 58.5238 -61.434 178.2263 176.3245 56.3667 -63.9729 -54.3071 -174.7399 65.1262 -178.5716 60.9956 -59.1383 63.6456 -56.7872 -176.9211 179.3834 0.531 -0.4099 -179.2623 0.5828 -179.3885 -179.6207 0.408 -175.2712 -0.2083 3.5754 178.6383 -179.7465 -0.0732 0.2269 179.9002 176.1351 -4.9155 0.8449 179.7943 -0.8454 179.4893 -179.8014 0.5332 166.7807 -72.058 45.7232 -14.2854 106.876 -135.3429 164.0918 -16.1915 -15.3023 164.4144 179.7722 -0.5179 0.0495 179.7595 -179.6434 0.5905 0.0709 -179.6952 -0.1513 179.8393 -179.8628 0.1278 -0.09 179.9739 179.6742 -0.2619 0.1324 -179.8991 -179.8582 0.1103 -0.0115 -179.9799 179.9245 -0.044 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 202 228 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 38 38 38 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= 11628 NPrTT= 59109 LenC2= 10059 LenP2D= 32076. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 3.21D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 202 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00297 0.00345 0.00400 0.00456 0.00782 0.01291 0.01426 0.01561 0.01616 0.01715 0.01845 0.01917 0.02031 0.02056 0.02071 0.02078 0.02098 0.02101 0.02105 0.02108 0.02113 0.02120 0.02127 0.02156 0.02538 0.03181 0.04118 0.04602 0.05334 0.05397 0.05464 0.05583 0.05660 0.05806 0.07197 0.07412 0.14181 0.15672 0.15837 0.15960 0.15997 0.15999 0.16000 0.16000 0.16000 0.16001 0.16005 0.16022 0.16025 0.16040 0.16069 0.16234 0.16477 0.16567 0.16851 0.18523 0.22000 0.22010 0.22179 0.23285 0.23561 0.24051 0.24921 0.24982 0.25023 0.25252 0.25965 0.27863 0.28221 0.29989 0.30569 0.31432 0.32834 0.33201 0.33355 0.33478 0.33676 0.34064 0.34098 0.34128 0.34185 0.34229 0.34234 0.34478 0.34619 0.34775 0.34948 0.34973 0.34983 0.35052 0.35260 0.35523 0.40065 0.41065 0.41461 0.41704 0.43330 0.44738 0.44964 0.45316 0.45530 0.45850 0.46198 0.47000 0.47590 0.49697 0.50210 0.68717 RFO step: Lambda=-2.29488536D-07. 1 2 3 0.00178031 0.00000286 0.00000000 0.00000248 0.00000018 0.00000018 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 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 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 2.66515 1.86994 2.68054 2.47794 2.89844 2.92061 2.94429 2.10919 2.66438 2.69519 2.69117 2.06970 2.66745 2.08930 2.08809 2.08749 2.08897 2.09006 2.08841 2.70798 2.66210 2.86188 2.06847 2.08500 2.09030 2.08668 2.78343 2.10142 2.68785 2.69136 2.66678 2.07440 2.66032 2.06886 2.67301 2.07049 2.68012 2.07094 2.07085 1.93292 2.13414 1.98841 1.92737 1.88975 1.92436 1.84804 1.88097 2.14539 2.09636 2.03995 2.13882 2.07687 2.06658 2.14042 2.02197 2.12039 1.93993 1.92124 1.94748 1.87249 1.88979 1.89057 1.95679 1.93539 1.91639 1.89167 1.87387 1.88739 2.14398 2.05236 2.08513 2.06468 2.10382 2.11446 2.11692 2.06232 2.10393 1.94094 1.94192 1.92704 1.88799 1.90957 1.85387 2.13441 2.13137 2.01717 2.08576 2.12012 2.07730 2.10503 2.08364 2.09452 2.09937 2.06138 2.12243 2.09375 2.09444 2.09499 2.09990 2.09275 2.09054 2.09102 2.09589 2.09627 0.11466 -3.05727 -0.57897 2.62592 3.06218 -0.10358 0.42306 -2.77875 -1.75364 1.32774 2.47396 -0.72785 -1.16555 3.04547 0.94584 1.01276 -1.05941 3.12415 3.04283 0.97066 -1.12897 -0.93637 -3.05343 1.14504 3.13399 1.01694 -1.06777 1.12460 -0.99245 -3.07716 3.07080 -0.02376 -0.01239 -3.10695 0.04633 -3.06324 3.13126 0.02169 -3.09079 -0.01364 0.00403 3.08119 -3.11637 0.01978 -0.00474 3.13141 3.11100 -0.05311 0.03049 -3.13362 -0.02173 3.12543 -3.14067 0.00649 2.96920 -1.20800 0.84599 -0.19555 1.91043 -2.31877 3.12016 -0.02268 0.00126 -3.14158 3.14106 -0.00178 0.00068 3.14102 3.14063 -0.00125 -0.00220 3.13911 0.00058 3.14152 -3.13975 0.00118 0.00247 -3.14078 -3.13883 0.00111 -0.00034 -3.14125 -3.14127 0.00100 -0.00119 3.13973 -3.14113 -0.00021 -0.00004 0.00000 0.00000 -0.00002 0.00003 -0.00005 0.00000 0.00002 0.00006 -0.00008 -0.00006 0.00000 0.00006 0.00003 0.00001 0.00002 0.00002 -0.00001 -0.00002 0.00006 0.00000 -0.00001 0.00000 0.00001 0.00002 -0.00001 0.00003 -0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00002 0.00001 -0.00002 -0.00003 0.00003 0.00005 -0.00001 -0.00001 -0.00010 0.00009 0.00002 0.00002 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-0.00003 0.00001 0.00007 0.00011 -0.00004 -0.00011 -0.00006 -0.00013 0.00004 0.00011 0.00000 0.00007 2.66536 1.86998 2.68074 2.47808 2.89850 2.92056 2.94436 2.10924 2.66456 2.69484 2.69102 2.06967 2.66754 2.08936 2.08816 2.08748 2.08901 2.08997 2.08834 2.70812 2.66204 2.86190 2.06848 2.08498 2.09036 2.08661 2.78338 2.10137 2.68786 2.69139 2.66677 2.07439 2.66031 2.06885 2.67301 2.07049 2.68010 2.07093 2.07084 1.93286 2.13366 1.98842 1.92712 1.88992 1.92475 1.84779 1.88089 2.14500 2.09673 2.04000 2.13876 2.07671 2.06679 2.14040 2.02199 2.12042 1.94047 1.92116 1.94715 1.87232 1.88969 1.89071 1.95668 1.93558 1.91640 1.89157 1.87385 1.88743 2.14387 2.05246 2.08515 2.06464 2.10375 2.11456 2.11690 2.06221 2.10406 1.94099 1.94177 1.92701 1.88782 1.90978 1.85398 2.13448 2.13115 2.01732 2.08575 2.12014 2.07729 2.10503 2.08361 2.09455 2.09936 2.06137 2.12245 2.09375 2.09448 2.09496 2.09990 2.09275 2.09054 2.09103 2.09585 2.09630 0.10958 -3.06125 -0.58101 2.62385 3.06230 -0.10364 0.42334 -2.77789 -1.75369 1.32827 2.47405 -0.72718 -1.16738 3.04356 0.94403 1.01091 -1.06133 3.12232 3.04094 0.96870 -1.13083 -0.93821 -3.05520 1.14311 3.13203 1.01505 -1.06983 1.12278 -0.99420 -3.07909 3.07088 -0.02369 -0.01289 -3.10747 0.04763 -3.06311 3.13309 0.02235 -3.09079 -0.01360 0.00404 3.08123 -3.11783 0.01837 -0.00511 3.13109 3.11130 -0.05301 0.03077 -3.13355 -0.02185 3.12526 -3.14058 0.00653 2.96486 -1.21263 0.84136 -0.20011 1.90558 -2.32361 3.12055 -0.02216 0.00183 -3.14089 3.14115 -0.00162 0.00066 3.14107 3.14053 -0.00145 -0.00218 3.13903 0.00062 3.14157 -3.13979 0.00116 0.00244 -3.14077 -3.13875 0.00122 -0.00038 -3.14136 -3.14133 0.00087 -0.00114 3.13984 -3.14112 -0.00014 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000102 0.000020 0.007589 0.001780 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.230063e-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 1 1 2 2 3 3 3 3 4 4 5 5 6 7 7 7 8 8 8 9 10 10 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 6 32 9 13 4 7 8 20 5 6 9 21 11 22 23 24 25 26 27 10 11 12 28 29 30 31 14 33 15 16 17 34 18 35 19 36 19 37 38 1.4103 0.9895 1.4185 1.3113 1.5338 1.5455 1.5581 1.1161 1.4099 1.4262 1.4241 1.0952 1.4116 1.1056 1.105 1.1047 1.1054 1.106 1.1051 1.433 1.4087 1.5144 1.0946 1.1033 1.1061 1.1042 1.4729 1.112 1.4223 1.4242 1.4112 1.0977 1.4078 1.0948 1.4145 1.0957 1.4183 1.0959 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 6 9 4 4 4 7 7 8 3 3 5 4 4 9 1 1 4 3 3 3 22 22 23 3 3 3 25 25 26 2 2 5 9 9 11 6 6 10 10 10 10 29 29 30 2 2 14 13 13 15 14 14 17 14 14 18 15 15 19 16 16 19 17 17 18 1 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 32 13 7 8 20 8 20 20 5 6 6 9 21 21 4 11 11 22 23 24 23 24 24 25 26 27 26 27 27 5 10 10 11 12 12 10 28 28 29 30 31 30 31 31 14 33 33 15 16 16 17 34 34 18 35 35 19 36 36 19 37 37 18 38 38 110.7482 122.2771 113.9274 110.4302 108.2748 110.2577 105.8848 107.7718 122.922 120.1129 116.8805 122.5451 118.9957 118.4061 122.6372 115.8501 121.4893 111.1499 110.0791 111.5821 107.2857 108.2768 108.3219 112.1159 110.8899 109.8012 108.3844 107.3649 108.1395 122.8412 117.5914 119.4692 118.2977 120.54 121.1494 121.2904 118.1623 120.5466 111.2078 111.2639 110.4111 108.1737 109.4104 106.2191 122.2924 122.1188 115.5755 119.5054 121.474 119.0205 120.6092 119.3836 120.0071 120.2849 118.1085 121.6065 119.9632 120.0026 120.0341 120.3152 119.9057 119.779 119.8068 120.0857 120.1075 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 32 32 13 13 9 9 7 7 8 8 20 20 4 4 4 8 8 8 20 20 20 4 4 4 7 7 7 20 20 20 3 3 6 6 3 3 5 5 4 4 21 21 1 1 4 4 2 2 5 5 9 9 12 12 9 9 9 11 11 11 2 2 33 33 13 13 16 16 13 13 15 15 14 14 34 34 14 14 35 35 15 15 36 36 16 16 37 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 9 9 9 9 10 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 6 6 9 9 13 13 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 5 5 5 5 6 6 6 6 9 9 9 9 11 11 11 11 10 10 10 10 11 11 11 11 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 4 11 5 10 14 33 5 6 5 6 5 6 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 9 21 9 21 1 11 1 11 2 10 2 10 10 28 10 28 11 12 11 12 6 28 6 28 29 30 31 29 30 31 15 16 15 16 17 34 17 34 18 35 18 35 19 36 19 36 19 37 19 37 18 38 18 38 17 38 17 6.5698 -175.1689 -33.1727 150.4541 175.4502 -5.9345 24.2398 -159.2105 -100.4759 76.0738 141.7475 -41.7028 -66.781 174.4925 54.1926 58.0269 -60.6997 179.0004 174.3412 55.6146 -64.6853 -53.6502 -174.9484 65.6062 179.5645 58.2664 -61.179 64.4351 -56.8631 -176.3085 175.944 -1.3612 -0.7099 -178.0151 2.6546 -175.5104 179.4077 1.2427 -177.0894 -0.7814 0.231 176.539 -178.5548 1.1334 -0.2719 179.4163 178.2471 -3.0427 1.7469 -179.5429 -1.2453 179.0739 -179.9473 0.3719 170.1228 -69.2132 48.4715 -11.2042 109.4598 -132.8555 178.7719 -1.2994 0.072 -179.9993 179.9693 -0.1021 0.0388 179.9674 179.9448 -0.0715 -0.1261 179.8575 0.0335 179.9957 -179.8947 0.0675 0.1415 -179.9534 -179.8416 0.0635 -0.0195 -179.9805 -179.9818 0.0573 -0.0679 179.893 -179.9732 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 234.18799999999987 AuxInfo=1/0/N:7,8,12,19,17,18,15,16,11,5,13,3,10,14,4,9,6,2,1/E:(1,2)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.2/rA:38ON2CC3C3C3CCC3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s1s4;s3;s3;s2s5;s9;s6s10;s10;s2;s13;s14;s14;s15;s16;s17s18;s3;s5;s7;s7;s7;s8;s8;s8;s11;s12;s12;s12;s1;s13;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.572594 0.000000 2.924443 5.024893 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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 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.13227 0.85946 0.94712 0.89110 1.01346 1.14496 1.30876 0.23525 0.34565 0.52218 1.15969 0.83034 0.87763 0.76913 0.97258 0.98923 0.97613 0.03481 0.18707 0.27293 1.17430 0.81406 0.72102 0.60177 0.87885 0.87362 0.87312 0.14230 0.05640 0.04903 1.17427 0.81391 0.74386 0.38391 0.91747 0.89437 0.81836 -0.19387 -0.24142 0.23784 1.17429 0.81390 0.74677 0.54831 0.92622 0.93333 0.78784 0.12320 0.23404 0.26120 1.17439 0.81382 0.77156 0.35064 0.76812 0.97032 0.81855 0.03591 0.05509 0.20004 1.17423 0.81430 0.72804 0.68029 0.92573 0.90878 0.88502 0.21559 0.20367 0.16040 1.17423 0.81430 0.72793 0.68059 0.92813 0.90588 0.88581 0.21847 0.19906 0.16008 1.17431 0.81390 0.75601 0.40779 0.83846 0.93712 0.82923 0.01838 -0.03934 0.21164 1.17437 0.81387 0.75745 0.39564 0.92439 0.90911 0.75917 -0.17679 -0.16947 0.20192 1.17429 0.81399 0.74683 0.54874 0.92514 0.92707 0.80069 0.13505 0.23407 0.26091 1.17415 0.81429 0.72441 0.71845 0.92868 0.89179 0.93044 0.21819 0.18728 0.23934 1.17444 0.81399 0.77056 0.53808 0.91454 0.82335 0.84349 0.05122 0.19880 0.25520 1.17436 0.81391 0.75871 0.41457 0.90863 0.81263 0.89233 -0.13406 0.09823 -0.16341 1.17436 0.81403 0.75383 0.53582 0.93105 0.79812 0.89761 0.07286 0.22380 0.18057 1.17437 0.81398 0.75464 0.55215 0.93251 0.79091 0.89753 0.08203 0.21086 0.16996 1.17438 0.81412 0.75524 0.51213 0.92700 0.80166 0.89501 0.03246 0.21363 0.11244 1.17439 0.81411 0.75608 0.50906 0.92527 0.79726 0.89933 -0.00331 0.20578 0.14989 1.17440 0.81413 0.75793 0.51087 0.94318 0.79234 0.88137 0.15492 0.17670 0.03154 0.51935 0.34844 0.51854 0.23173 0.51461 0.26763 0.51508 0.26561 0.51366 0.25191 0.51338 0.25146 0.51520 0.26629 0.51422 0.26518 0.51457 0.22048 0.51497 0.26314 0.50968 0.25560 0.50553 0.24314 0.47889 0.19078 0.51688 0.25927 0.51950 0.24705 0.51282 0.21551 0.51956 0.24969 0.51913 0.24899 0.51922 0.24751 0.0832 2.7092 0.8808 2.8501 -98.9818 -110.2962 -111.9357 8.0673 0.1118 3.8284 8.0895 -3.2250 -4.8645 8.0673 0.1118 3.8284 -66.0517 -20.9627 5.3061 0.4048 58.9784 -1.9368 -26.2773 0.9170 3.6499 -14.7890 -7042.6781 -1686.0335 -500.6088 176.4945 60.5921 8.5631 -85.3700 13.7738 -79.1325 -1667.3125 -1356.7650 -378.3457 48.5983 -15.7261 1.4638 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 0 234.18799999999987 AuxInfo=1/0/N:7,8,12,19,17,18,15,16,11,5,13,3,10,14,4,9,6,2,1/E:(1,2)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.2/rA:38ON2CC3C3C3CCC3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s1s4;s3;s3;s2s5;s9;s6s10;s10;s2;s13;s14;s14;s15;s16;s17s18;s3;s5;s7;s7;s7;s8;s8;s8;s11;s12;s12;s12;s1;s13;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.645332 0.000000 2.960208 5.080567 0.000000 2.488543 3.791520 1.533788 0.000000 3.735752 2.496235 2.586708 1.409927 0.000000 1.410338 4.239216 2.565474 1.426235 2.416695 0.000000 4.435888 5.283639 1.545522 2.581471 2.985655 3.879313 0.000000 3.368076 5.827955 1.558050 2.539364 3.499829 3.254040 2.546305 0.000000 4.229439 1.418480 3.903870 2.485220 1.424108 2.821842 4.400438 4.700669 0.000000 3.704360 2.438958 4.419478 2.888221 2.467690 2.458156 5.278966 5.115907 1.433002 0.000000 2.391143 3.720441 3.872506 2.475842 2.801664 1.411556 5.041603 4.499191 2.439659 1.408721 0.000000 4.934728 2.860737 5.933563 4.402661 3.860202 3.849495 6.756309 6.571047 2.559797 1.514442 2.546596 0.000000 6.491247 1.311269 5.416572 4.358956 2.966165 5.090334 5.238744 6.281316 2.391246 3.610240 4.793173 4.068811 0.000000 7.933238 2.439796 6.804984 5.802562 4.397296 6.526127 6.501629 7.582902 3.757720 4.849356 6.131150 4.983451 1.472926 0.000000 8.910301 3.710044 7.451885 6.648247 5.271578 7.528303 6.867265 8.302254 4.891241 6.078204 7.285771 6.307069 2.501240 1.422350 0.000000 8.550752 2.919106 7.736846 6.611157 5.234313 7.147974 7.615372 8.362452 4.334121 5.162032 6.535507 4.933544 2.527526 1.424205 2.452934 0.000000 10.271730 4.898315 8.823523 8.023370 6.633646 8.878831 8.207220 9.608245 6.176337 7.295112 8.562630 7.348498 3.801074 2.461429 1.411199 2.831986 0.000000 9.957511 4.325291 9.061467 7.988499 6.599712 8.554664 8.838609 9.656825 5.740730 6.547227 7.930032 6.205886 3.812963 2.456100 2.824306 1.407783 2.450847 0.000000 10.745870 5.147696 9.550843 8.616825 7.207094 9.335954 9.105312 10.225464 6.535263 7.498837 8.847956 7.308440 4.314647 2.841893 2.446671 2.451307 1.414497 1.418258 0.000000 2.668062 5.859148 1.116134 2.161455 3.393649 2.729363 2.139783 2.175970 4.599959 4.898555 4.114109 6.387702 6.215411 7.642517 8.265129 8.603492 9.659846 9.946768 10.426333 0.000000 4.640372 2.723988 2.794072 2.164378 1.095239 3.414322 2.620755 3.658188 2.170627 3.450662 3.896160 4.727558 2.731752 4.042883 4.700938 5.044342 6.056888 6.322789 6.758240 3.721594 0.000000 5.066669 4.916971 2.200924 2.911333 2.888034 4.314176 1.105608 2.788068 4.254134 5.324656 5.321463 6.740106 4.767636 5.904406 6.232522 6.989524 7.514604 8.149574 8.385347 3.079109 2.203611 0.000000 5.007575 6.380041 2.186825 3.525063 4.075759 4.704127 1.104972 2.793168 5.494750 6.321731 5.966156 7.814528 6.293356 7.507703 7.776683 8.644448 9.082353 9.831663 10.032707 2.438365 3.692926 1.780263 0.000000 4.711617 5.118266 2.205646 2.821461 3.017169 4.060159 1.104652 3.521467 4.316831 5.231472 5.096926 6.649005 4.926599 6.185241 6.443534 7.400107 7.803015 8.605460 8.787420 2.521933 2.642879 1.791271 1.791264 0.000000 2.800612 6.074377 2.224038 2.769104 3.872741 2.978147 3.523854 1.105433 4.853056 4.964515 4.146124 6.341651 6.727722 8.054008 8.911233 8.703739 10.215041 10.031174 10.725556 2.568617 4.285676 3.816166 3.810958 4.393903 0.000000 4.108607 6.838122 2.209001 3.504520 4.470740 4.216092 2.789601 1.106010 5.741811 6.192377 5.525292 7.660051 7.187079 8.460728 9.070465 9.304124 10.364972 10.566643 11.054745 2.500999 4.490124 3.114740 2.580508 3.817534 1.793446 0.000000 4.112239 5.453906 2.194412 2.828902 3.376093 3.704701 2.796192 1.105141 4.513649 5.102052 4.747222 6.491596 5.864925 7.051932 7.771904 7.762897 9.011413 9.000430 9.569649 3.095740 3.349397 2.582596 3.161375 3.808442 1.781163 1.790440 0.000000 2.561327 4.613873 4.720324 3.450112 3.895656 2.156171 5.992263 5.230996 3.442645 2.179449 1.094589 2.771049 5.744528 7.022608 8.219996 7.306488 9.459246 8.673381 9.663252 4.797504 4.990219 6.341849 6.853197 6.053508 4.694859 6.209543 5.562653 0.000000 4.894778 3.938563 6.407024 4.911669 4.635655 4.063724 7.405408 6.939513 3.472967 2.172511 2.657098 1.103332 5.165168 6.074671 7.405754 5.945783 8.424592 7.171509 8.325773 6.748247 5.592555 7.477547 8.417975 7.353549 6.542547 8.016511 6.949360 2.427389 0.000000 5.546295 2.991961 6.435807 4.913496 4.266359 4.450015 7.110180 7.266351 2.944884 2.175346 3.215034 1.106137 3.976312 4.782310 6.012025 4.778288 7.012435 5.984256 7.003521 6.827475 5.049535 7.129308 8.183160 6.833182 7.130627 8.329843 7.228277 3.433282 1.789466 0.000000 5.683334 2.665677 6.393926 4.897036 4.155947 4.533937 7.128414 6.885816 2.793831 2.163164 3.336070 1.104225 3.885999 4.564975 5.961104 4.256417 6.880540 5.466778 6.674986 6.994044 4.872281 6.943584 8.200666 7.095382 6.692598 7.989163 6.630891 3.642884 1.801786 1.767814 0.000000 0.989529 6.122508 2.465322 2.547925 3.937144 1.989225 3.915802 2.843095 4.714449 4.438320 3.234139 5.771023 6.829671 8.287608 9.157586 9.017932 10.541467 10.416417 11.114529 1.931138 4.676445 4.663476 4.312729 4.272848 2.393452 3.390050 3.768641 3.532966 5.821906 6.347393 6.482096 0.000000 6.336073 2.122868 4.920956 4.070519 2.760902 4.993002 4.509185 5.946007 2.674690 3.990685 4.959611 4.715956 1.112025 2.195518 2.663873 3.491405 4.072876 4.651124 4.887515 5.662275 2.297517 4.099169 5.521946 4.054341 6.525159 6.754088 5.622941 5.970597 5.780262 4.583459 4.732212 6.537254 0.000000 8.715026 4.014853 7.032798 6.390113 5.092117 7.382911 6.276706 7.983212 4.967959 6.236870 7.315637 6.672708 2.706015 2.181801 1.097727 3.446850 2.178517 3.922028 3.441818 7.788602 4.407571 5.692743 7.119309 5.757289 8.684242 8.666812 7.527310 8.296319 7.772861 6.366271 6.479993 8.861373 2.394267 0.000000 8.028739 2.585947 7.534352 6.297144 4.998489 6.656152 7.631210 8.070693 3.920995 4.521797 5.906154 4.125229 2.724579 2.167061 3.434914 1.094793 3.926494 2.189952 3.453628 8.388817 5.011086 7.058297 8.690889 7.500619 8.280312 9.072278 7.488490 6.590064 5.071241 4.099347 3.319060 8.580539 3.819249 4.336861 0.000000 11.061143 5.855304 9.440553 8.756550 7.398414 9.688818 8.676896 10.260915 7.067111 8.234396 9.458676 8.353538 4.676686 3.452832 2.176755 3.927643 1.095657 3.444756 2.180061 10.251084 6.733535 7.982600 9.476273 8.219758 10.941456 10.945872 9.675418 10.380191 9.437232 7.979470 7.934322 11.267642 4.753483 2.508054 5.022128 0.000000 10.544093 4.994932 9.836948 8.704543 7.348897 9.161718 9.719413 10.345995 6.386882 7.035940 8.428439 6.508607 4.697535 3.448664 3.920196 2.172837 3.442641 1.095894 2.180896 10.731675 7.158253 9.024436 10.725458 9.539770 10.639976 11.287223 9.661456 9.086020 7.379245 6.326023 5.659473 11.064420 5.620243 5.017920 2.527992 4.348842 0.000000 11.833949 6.223557 10.623208 9.706238 8.296326 10.423860 10.143800 11.270251 7.618723 8.553138 9.913953 8.290866 5.410481 3.937736 3.440067 3.443024 2.180770 2.184392 1.095844 11.507487 7.829378 9.397015 11.047900 9.826809 11.776765 12.084774 10.584215 10.708607 9.280141 7.965666 7.616009 12.206338 5.963160 4.347599 4.361552 2.512231 2.512245 0.000000 0.7144187 0.1640577 0.1389421 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= 222 222 222 222 222 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 11628 NPrTT= 59109 LenC2= 10008 LenP2D= 31895. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 3.40D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 219 219 222 222 222 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -787.756525314585 -787.888348482620 -0.131823168035 -788.092357639004 -0.204009156384 -788.093943367335 -0.001585728332 -788.106984376302 -0.013041008967 -788.108435886095 -0.001451509793 -788.108533979612 -0.000098093517 -788.108544837137 -0.000010857525 -788.108755463998 -0.000210626860 -788.108755657158 -0.000000193160 -788.108755818697 -0.000000161539 -788.108755968142 -0.000000149445 -788.108755983258 -0.000000015116 -788.108755983693 -0.000000000435 -788.108755983783 -0.000000000090 -788.108755983814 -0.000000000031 -788.108755984 16 7.847708886457e+02 -4.442135635535e+03 1.564587458318e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956365. IVT= 177314 IEndB= 177314 NGot= 939524096 MDV= 598572112 LenX= 598572112 LenY= 598519687 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.27141520e-02 1.06590062e+00 3.46541692e-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 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.030931386 0.002956467 0.000990715 0.015989431 -0.008607198 0.000591487 0.005594335 -0.003025418 0.000104800 0.003515048 -0.001105642 0.000724675 -0.002572266 0.003684936 0.001862595 -0.003669317 -0.002015905 0.000920918 0.003404942 0.001482698 0.005884120 0.003456049 0.001648851 -0.005979266 -0.014067638 0.000336496 -0.004680544 0.002795220 -0.002206439 -0.002539643 -0.003424572 0.001767967 -0.000119415 -0.012247724 -0.007471832 -0.003671879 -0.020287424 0.003603884 -0.003177694 0.016975572 0.003831090 0.005482230 0.000579570 0.003837671 0.003513935 0.001742799 -0.007226222 -0.010393340 -0.006194099 0.004701946 0.008004170 -0.000094261 -0.005362203 -0.008768010 -0.011591659 0.001805647 0.000640483 -0.007597388 0.009076373 -0.000143484 -0.003019177 0.003082557 -0.001017128 -0.006198092 0.001509177 -0.001844693 0.004664164 0.005630102 -0.000023269 0.000725519 -0.003399631 0.004514474 0.001239984 -0.003093836 -0.004326851 0.004744939 0.005741288 0.000645779 -0.006012148 0.001481158 0.001410160 0.001541830 -0.002623335 0.000034768 0.004983908 -0.002466947 0.000254131 -0.002878730 -0.001354664 0.003147482 -0.001472482 0.001502549 0.000476634 -0.004192227 -0.010447607 -0.000349840 0.006398170 -0.000516475 0.004251185 0.003564983 0.002160103 0.004283075 0.002732974 0.000030661 0.000369647 -0.002923393 0.002108444 0.003367012 -0.002137657 -0.001588090 -0.003884354 -0.005000570 0.000531378 -0.000555065 0.030931386 0.005978061 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -788.118475980454 -788.118497070623 -0.000021090169 -788.118496445781 0.000000624842 -788.118497269016 -0.000000823236 -788.118497310627 -0.000000041610 -788.118497325739 -0.000000015112 -788.118497325929 -0.000000000190 -788.118497326002 -0.000000000073 -788.118497326004 -0.000000000002 -788.118497326 9 7.840104962163e+02 -4.417477614301e+03 1.552694078074e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956365. IVT= 177314 IEndB= 177314 NGot= 939524096 MDV= 598572112 LenX= 598572112 LenY= 598519687 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= 26106 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.790639 -13.996004 -9.961651 -9.940188 -9.927832 -9.925938 -9.917319 -9.913511 -9.911662 -9.911533 -9.911307 -9.910410 -9.908824 -9.904607 -9.903288 -9.895669 -9.893945 -9.893263 -9.879572 -0.967776 -0.851831 -0.781734 -0.771140 -0.736919 -0.696550 -0.684002 -0.677422 -0.660794 -0.624916 -0.616958 -0.588904 -0.560053 -0.552312 -0.542311 -0.519417 -0.501016 -0.473315 -0.459988 -0.452478 -0.433222 -0.413032 -0.405792 -0.397097 -0.389848 -0.385649 -0.380789 -0.374669 -0.369989 -0.367148 -0.353314 -0.345289 -0.341711 -0.336135 -0.329709 -0.319697 -0.316142 -0.314292 -0.309512 -0.304378 -0.301964 -0.299117 -0.285886 -0.271658 -0.230391 -0.227864 -0.214132 -0.208267 -0.174269 -0.087117 -0.039642 -0.030913 -0.017597 0.012988 0.026667 0.078822 0.097231 0.100273 0.103225 0.106036 0.109101 0.111842 0.115953 0.123162 0.129923 0.134901 0.140414 0.141250 0.151703 0.155716 0.160908 0.164484 0.169292 0.172723 0.181611 0.185539 0.191463 0.197753 0.200781 0.209232 0.213777 0.220785 0.224058 0.226592 0.239626 0.244658 0.251282 0.257438 0.261595 0.271420 0.281096 0.284175 0.286393 0.295662 0.307321 0.312253 0.321702 0.325275 0.327378 0.332339 0.337171 0.341247 0.353239 0.354911 0.360686 0.364105 0.372186 0.379871 0.387249 0.391866 0.394306 0.398276 0.402157 0.402513 0.408762 0.412169 0.418480 0.426368 0.438591 0.443269 0.446398 0.451062 0.462620 0.465147 0.473941 0.478386 0.486021 0.497133 0.517469 0.532004 0.544040 0.549919 0.565618 0.577696 0.592049 0.599614 0.611901 0.623814 0.637941 0.640053 0.655287 0.676008 0.689437 0.701653 0.712782 0.725219 0.727676 0.748074 0.772569 0.816953 0.842539 0.878709 0.894316 0.900210 0.907732 0.922248 0.937693 0.946954 0.956272 0.967181 0.984170 1.003822 1.011657 1.029236 1.043909 1.049303 1.067330 1.073026 1.078364 1.090064 1.106033 1.114384 1.126597 1.131000 1.135121 1.155030 1.169687 1.194754 1.197336 1.231902 1.261999 1.275013 1.318575 1.336588 1.340514 1.374657 1.439585 1.478196 1.523062 1.745180 22.295610 22.346357 22.512162 22.542726 22.552769 22.568061 22.602373 22.621641 22.632035 22.645705 22.668757 22.671734 22.684853 22.703539 22.731865 22.772512 22.814538 31.569876 41.527804 29.116741 22.045351 15.955798 15.954383 15.954447 15.959268 15.954291 15.954298 15.955107 15.954895 15.956115 15.956004 15.955820 15.954512 15.953128 15.953294 15.956761 15.957065 15.955876 2.572419 1.896689 1.507287 1.569350 1.426014 1.629587 1.508298 1.610567 1.769612 1.347774 1.516546 1.627718 1.462898 1.480895 1.574137 1.412472 1.509312 1.387049 1.271951 1.279750 1.372181 1.356218 1.092187 1.219831 1.286955 1.291769 1.184232 1.186936 1.221810 1.110885 1.271246 1.055872 1.037258 1.346833 1.420990 1.582763 1.398004 1.402477 1.266479 1.442660 1.285259 1.307746 1.625611 1.350571 1.233721 1.352187 1.211732 1.684187 1.643172 1.555577 1.373970 1.436368 1.611778 1.659482 1.534930 1.121401 1.358475 1.473440 1.361495 1.323252 1.213768 1.232384 1.438005 1.165759 1.142997 1.190501 1.073435 1.282225 1.420576 1.317186 1.300528 1.329045 1.139232 1.097249 1.280154 1.144918 1.282585 1.169923 1.280483 1.836179 1.149032 1.261388 1.376763 1.157078 1.304431 1.265648 1.371972 1.483667 1.399185 1.352739 1.304424 1.576043 1.291084 1.376844 1.579135 1.567122 1.484302 1.374633 1.554911 1.640154 1.745140 1.514436 1.753710 1.667238 1.573665 1.700167 1.818951 1.817949 1.729685 1.993979 1.855147 1.575850 1.961968 2.138431 2.108136 1.874112 1.921833 2.280844 2.025929 2.089234 2.203753 2.246212 2.108790 2.122204 1.861637 2.069878 1.584505 1.732778 2.046598 1.852146 2.242836 1.847531 2.094620 2.248095 2.175126 2.257320 2.375662 3.182946 2.822926 2.650463 1.771161 2.653710 2.245730 2.469307 2.413255 2.400702 2.508818 2.264470 2.199463 2.451105 2.421406 2.787945 2.903256 2.949039 2.931538 2.900718 2.904647 3.010043 3.029012 2.828758 2.775301 2.899408 2.807733 2.834293 2.967848 2.951853 2.788264 2.651257 2.823851 2.686389 2.843713 2.616450 2.629241 2.613746 2.709802 2.777260 2.638022 2.817984 2.807973 2.698158 2.689828 2.725878 2.672115 2.747008 2.762762 2.900780 2.914594 2.894464 4.038396 5.059087 57.410176 57.410466 57.411295 57.415011 57.406045 57.407508 57.401443 57.399427 57.405776 57.393356 57.388121 57.391015 57.396206 57.392376 57.397609 57.380182 57.385632 80.067703 105.844863 7.840104962163D+02 PT4745.800S 2017-12-15T09:00:06.000+01:00 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 O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.400207 -0.069528 -0.184456 0.451285 -0.549106 0.041559 -0.696050 -0.694484 0.052504 0.410338 -0.566781 -0.827018 -0.383667 0.424100 -0.382042 -0.378943 -0.238067 -0.227855 -0.237382 0.132211 0.249733 0.217762 0.219307 0.234430 0.235158 0.218514 0.220595 0.264943 0.221888 0.234716 0.251332 0.330329 0.223848 0.233450 0.271674 0.230757 0.231878 0.233273 0.00000 -9.92594 -9.91732 -9.91351 -9.91166 -9.91153 -9.91131 -9.91041 -9.90882 -9.90461 -9.90329 -9.89567 -9.89395 -9.89326 -9.87957 -0.96778 -0.85183 -0.78173 -0.77114 -0.73692 -0.69655 -0.68400 -0.67742 -0.66079 -0.62492 -0.61696 -0.58890 -0.56005 -0.55231 -0.54231 -0.51942 -0.50102 -0.47331 -0.45999 -0.45248 -0.43322 -0.41303 -0.40579 -0.39710 -0.38985 -0.38565 -0.38079 -0.37467 -0.36999 -0.36715 -0.35331 -0.34529 -0.34171 -0.33614 -0.32971 -0.31970 -0.31614 -0.31429 -0.30951 -0.30438 -0.30196 -0.29912 -0.28589 -0.27166 -0.23039 -0.22786 -0.21413 -0.20827 -0.17427 -0.08712 -0.03964 -0.03091 -0.01760 0.01299 0.02667 0.07882 0.09723 0.10027 0.10323 0.10604 0.10910 0.11184 0.11595 0.12316 0.12992 0.13490 0.14041 0.14125 0.15170 0.15572 0.16091 0.16448 0.16929 0.17272 0.18161 0.18554 0.19146 0.19775 0.20078 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.13231 0.85944 0.94800 0.90068 1.00630 1.15707 1.29037 0.25658 0.35599 0.50954 1.15967 0.83038 0.87584 0.75625 0.97139 0.98564 0.98341 0.03559 0.19269 0.26835 1.17432 0.81412 0.71888 0.61176 0.88174 0.86238 0.87002 0.14614 0.06984 0.06859 1.17433 0.81392 0.74407 0.41185 0.91064 0.88178 0.80965 -0.21493 -0.17401 0.22243 1.17433 0.81389 0.74559 0.58113 0.91821 0.92954 0.78020 0.13133 0.18961 0.26323 1.17445 0.81386 0.76878 0.37715 0.75070 0.95686 0.82181 0.03262 0.04385 0.19991 1.17425 0.81430 0.72412 0.70926 0.90922 0.88553 0.91017 0.20048 0.18474 0.20817 1.17427 0.81431 0.72507 0.68885 0.91658 0.91307 0.86759 0.22773 0.20781 0.13642 1.17433 0.81392 0.75612 0.41151 0.83776 0.92702 0.82881 0.02377 -0.02204 0.20071 1.17442 0.81387 0.75654 0.42526 0.91556 0.89878 0.75528 -0.18146 -0.12867 0.18266 1.17431 0.81401 0.74608 0.56037 0.92111 0.91713 0.80188 0.13223 0.22716 0.25974 1.17419 0.81430 0.72440 0.72298 0.92488 0.88259 0.92570 0.21573 0.18690 0.23727 1.17443 0.81402 0.76852 0.54253 0.91686 0.81274 0.84637 0.04265 0.21462 0.24856 1.17438 0.81393 0.75761 0.43194 0.90468 0.84146 0.85459 -0.13019 -0.01736 -0.06579 1.17440 0.81404 0.75333 0.55252 0.92364 0.83272 0.84997 0.08108 0.19207 0.19897 1.17440 0.81400 0.75469 0.56512 0.92373 0.83419 0.84683 0.07199 0.20739 0.18601 1.17441 0.81415 0.75473 0.52587 0.91637 0.83869 0.85099 0.02308 0.18722 0.14971 1.17442 0.81413 0.75555 0.52263 0.91955 0.83233 0.85208 0.01152 0.16337 0.17585 1.17444 0.81416 0.75775 0.52639 0.93608 0.82254 0.83687 0.15212 0.11906 0.09499 0.51679 0.30330 0.51663 0.24032 0.51115 0.27866 0.51093 0.26856 0.51034 0.26071 0.51132 0.26441 0.51080 0.27533 0.50897 0.26435 0.51218 0.23109 0.51225 0.27151 0.50723 0.25784 0.50554 0.24681 0.48444 0.16398 0.51458 0.27240 0.51544 0.25911 0.51129 0.21829 0.51607 0.25658 0.51578 0.25660 0.51573 0.25491 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 O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.416273 -0.059210 -0.217790 0.420261 -0.527052 0.060019 -0.720232 -0.671709 0.048088 0.387758 -0.554036 -0.808943 -0.381306 0.434739 -0.372733 -0.378334 -0.235226 -0.221432 -0.234390 0.179914 0.243047 0.210188 0.220517 0.228952 0.224268 0.213875 0.226680 0.256729 0.216248 0.234927 0.247654 0.351575 0.213019 0.225448 0.270425 0.227352 0.227619 0.229365 0.00000 4.70115323e-02 1.04979818e+00 4.65626385e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1195 2.6683 1.1835 2.9215 -98.3630 -108.5908 -113.9193 7.8268 2.6075 5.7435 8.5947 -1.6331 -6.9616 7.8268 2.6075 5.7435 -69.0777 -15.8299 0.5195 -4.1990 59.7859 8.1257 -16.0795 2.0418 -0.1265 -16.3798 -7220.5259 -1769.5401 -467.2832 164.7412 264.3765 -6.8022 -169.1347 141.0498 -184.3097 -1663.7046 -1431.4867 -371.6880 39.2520 19.6732 -4.6403 0 -788.1184973 6.177E-9 3.706E-5 6.3899513,-1.2141739,-5.1757774,5.8190225,1.9386111,4.2701517 C01 [X(C17H19N1O1)] 0.0470115 1.0497982 0.4656264 @ -0.000045241 -0.000001012 0.000092358 -0.000013039 0.000006925 0.000008807 -0.000068440 0.000117219 0.000058195 0.000126242 -0.000125090 -0.000064914 -0.000105013 -0.000062209 0.000014608 0.000038151 0.000091342 -0.000031823 0.000055415 -0.000072273 -0.000050485 -0.000040995 0.000003466 0.000009323 -0.000019818 0.000124231 -0.000021169 0.000025890 -0.000035645 0.000013363 -0.000061803 -0.000066132 0.000006577 0.000017337 0.000038375 -0.000027846 0.000061899 -0.000033498 0.000016135 -0.000016796 -0.000009300 -0.000031979 0.000022971 0.000007246 0.000003877 -0.000003744 0.000001748 0.000016745 -0.000016751 -0.000003237 0.000003612 0.000011850 -0.000005940 -0.000012957 -0.000017010 0.000014168 0.000010756 0.000029292 0.000012524 -0.000007025 0.000035332 0.000015088 0.000013432 -0.000026009 0.000030195 0.000005211 0.000005814 0.000011838 0.000008763 -0.000018765 -0.000011066 0.000005270 0.000024290 -0.000005382 -0.000008611 -0.000006385 -0.000009169 -0.000017412 0.000022371 -0.000018753 -0.000004441 0.000009760 0.000012636 -0.000006974 -0.000007681 -0.000005608 -0.000015861 0.000012552 -0.000025099 0.000022695 -0.000009942 -0.000006539 0.000022094 0.000010086 0.000006142 -0.000031921 -0.000023532 0.000004875 -0.000001851 -0.000005458 0.000001686 0.000005915 -0.000002304 -0.000000376 -0.000005281 0.000001898 0.000006829 0.000000185 -0.000002574 -0.000006609 0.000004309 0.000000152 -0.000003594 -0.000001678 234.18799999999987 AuxInfo=1/0/N:7,8,12,19,17,18,15,16,11,5,13,3,10,14,4,9,6,2,1/E:(1,2)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.2/rA:38ON2CC3C3C3CCC3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s1s4;s3;s3;s2s5;s9;s6s10;s10;s2;s13;s14;s14;s15;s16;s17s18;s3;s5;s7;s7;s7;s8;s8;s8;s11;s12;s12;s12;s1;s13;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000232779 EM64L-G09RevD.01 15-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C17H19NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 234.18799999999987 0 1 AuxInfo=1/0/N:7,8,12,19,17,18,15,16,11,5,13,3,10,14,4,9,6,2,1/E:(1,2)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.2/rA:38ON2CC3C3C3CCC3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s1s4;s3;s3;s2s5;s9;s6s10;s10;s2;s13;s14;s14;s15;s16;s17s18;s3;s5;s7;s7;s7;s8;s8;s8;s11;s12;s12;s12;s1;s13;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32396.inp" -scrdir="/scratch/" chk=000232779-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 000232779 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 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 (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| 0.000223 0.000052 0.044343 0.015448 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.498653e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1292.6545250522 228 532 228 68 68 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 38 38 38 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 0 234.18799999999987 AuxInfo=1/0/N:7,8,12,19,17,18,15,16,11,5,13,3,10,14,4,9,6,2,1/E:(1,2)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.2/rA:38ON2CC3C3C3CCC3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s1s4;s3;s3;s2s5;s9;s6s10;s10;s2;s13;s14;s14;s15;s16;s17s18;s3;s5;s7;s7;s7;s8;s8;s8;s11;s12;s12;s12;s1;s13;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.645333 0.000000 2.960209 5.080568 0.000000 2.488543 3.791520 1.533789 0.000000 3.735752 2.496235 2.586709 1.409927 0.000000 1.410338 4.239217 2.565474 1.426234 2.416695 0.000000 4.435888 5.283639 1.545521 2.581471 2.985656 3.879312 0.000000 3.368076 5.827955 1.558050 2.539364 3.499829 3.254040 2.546304 0.000000 4.229439 1.418481 3.903871 2.485220 1.424108 2.821842 4.400438 4.700669 0.000000 3.704360 2.438958 4.419478 2.888221 2.467690 2.458156 5.278965 5.115907 1.433002 0.000000 2.391143 3.720440 3.872507 2.475841 2.801664 1.411556 5.041602 4.499191 2.439658 1.408721 0.000000 4.934728 2.860737 5.933564 4.402662 3.860203 3.849496 6.756309 6.571048 2.559797 1.514443 2.546597 0.000000 6.491247 1.311269 5.416573 4.358956 2.966165 5.090334 5.238744 6.281316 2.391246 3.610240 4.793172 4.068811 0.000000 7.933238 2.439796 6.804985 5.802562 4.397296 6.526127 6.501629 7.582902 3.757720 4.849356 6.131150 4.983451 1.472926 0.000000 8.910301 3.710044 7.451885 6.648247 5.271577 7.528303 6.867265 8.302254 4.891241 6.078204 7.285771 6.307069 2.501240 1.422350 0.000000 8.550752 2.919105 7.736846 6.611157 5.234312 7.147974 7.615372 8.362452 4.334121 5.162032 6.535506 4.933544 2.527526 1.424205 2.452934 0.000000 10.271730 4.898314 8.823523 8.023370 6.633645 8.878831 8.207220 9.608245 6.176336 7.295112 8.562629 7.348498 3.801074 2.461428 1.411199 2.831986 0.000000 9.957511 4.325291 9.061468 7.988500 6.599712 8.554664 8.838610 9.656826 5.740730 6.547227 7.930032 6.205886 3.812963 2.456101 2.824307 1.407784 2.450847 0.000000 10.745871 5.147696 9.550843 8.616825 7.207093 9.335954 9.105312 10.225464 6.535263 7.498838 8.847956 7.308440 4.314647 2.841893 2.446671 2.451307 1.414496 1.418258 0.000000 2.668063 5.859149 1.116133 2.161455 3.393649 2.729363 2.139783 2.175971 4.599959 4.898555 4.114109 6.387703 6.215411 7.642517 8.265128 8.603491 9.659845 9.946768 10.426333 0.000000 4.640372 2.723988 2.794072 2.164378 1.095239 3.414322 2.620755 3.658188 2.170627 3.450661 3.896159 4.727558 2.731752 4.042883 4.700937 5.044342 6.056888 6.322789 6.758240 3.721594 0.000000 5.066669 4.916971 2.200924 2.911333 2.888034 4.314175 1.105608 2.788068 4.254134 5.324655 5.321463 6.740106 4.767636 5.904406 6.232521 6.989523 7.514604 8.149574 8.385347 3.079109 2.203611 0.000000 5.007576 6.380041 2.186825 3.525064 4.075759 4.704127 1.104972 2.793168 5.494750 6.321731 5.966156 7.814528 6.293356 7.507702 7.776682 8.644447 9.082352 9.831663 10.032706 2.438365 3.692927 1.780263 0.000000 4.711618 5.118266 2.205646 2.821462 3.017170 4.060159 1.104652 3.521468 4.316831 5.231472 5.096926 6.649005 4.926598 6.185241 6.443533 7.400107 7.803014 8.605460 8.787420 2.521933 2.642879 1.791271 1.791265 0.000000 2.800612 6.074377 2.224038 2.769104 3.872741 2.978146 3.523854 1.105433 4.853056 4.964515 4.146124 6.341651 6.727722 8.054008 8.911232 8.703738 10.215040 10.031174 10.725555 2.568617 4.285676 3.816166 3.810958 4.393904 0.000000 4.108607 6.838122 2.209001 3.504519 4.470740 4.216091 2.789601 1.106009 5.741811 6.192377 5.525292 7.660051 7.187079 8.460728 9.070464 9.304124 10.364971 10.566643 11.054744 2.500999 4.490124 3.114739 2.580509 3.817535 1.793445 0.000000 4.112239 5.453907 2.194412 2.828902 3.376094 3.704700 2.796192 1.105140 4.513649 5.102052 4.747222 6.491597 5.864926 7.051932 7.771903 7.762897 9.011413 9.000431 9.569649 3.095740 3.349397 2.582596 3.161374 3.808442 1.781162 1.790439 0.000000 2.561327 4.613873 4.720324 3.450112 3.895656 2.156171 5.992263 5.230996 3.442645 2.179449 1.094589 2.771050 5.744527 7.022608 8.219996 7.306488 9.459246 8.673381 9.663252 4.797504 4.990219 6.341848 6.853197 6.053508 4.694858 6.209543 5.562652 0.000000 4.894778 3.938563 6.407024 4.911669 4.635655 4.063725 7.405407 6.939513 3.472966 2.172511 2.657098 1.103332 5.165168 6.074671 7.405754 5.945782 8.424592 7.171509 8.325773 6.748248 5.592555 7.477546 8.417975 7.353549 6.542547 8.016511 6.949360 2.427390 0.000000 5.546296 2.991961 6.435808 4.913496 4.266359 4.450016 7.110181 7.266351 2.944885 2.175347 3.215034 1.106138 3.976311 4.782309 6.012025 4.778288 7.012434 5.984256 7.003520 6.827476 5.049535 7.129308 8.183161 6.833182 7.130627 8.329844 7.228278 3.433283 1.789467 0.000000 5.683334 2.665677 6.393926 4.897036 4.155946 4.533936 7.128413 6.885816 2.793830 2.163164 3.336070 1.104224 3.885998 4.564974 5.961104 4.256417 6.880539 5.466778 6.674986 6.994044 4.872280 6.943583 8.200665 7.095382 6.692597 7.989162 6.630891 3.642884 1.801786 1.767815 0.000000 0.989529 6.122509 2.465322 2.547925 3.937144 1.989225 3.915801 2.843095 4.714449 4.438320 3.234140 5.771024 6.829672 8.287609 9.157586 9.017932 10.541467 10.416417 11.114529 1.931138 4.676445 4.663476 4.312729 4.272848 2.393452 3.390049 3.768640 3.532966 5.821906 6.347394 6.482096 0.000000 6.336074 2.122868 4.920957 4.070519 2.760903 4.993002 4.509186 5.946008 2.674690 3.990685 4.959611 4.715956 1.112025 2.195518 2.663872 3.491405 4.072875 4.651123 4.887514 5.662275 2.297518 4.099170 5.521947 4.054341 6.525159 6.754088 5.622942 5.970597 5.780262 4.583459 4.732212 6.537255 0.000000 8.715027 4.014853 7.032798 6.390113 5.092116 7.382911 6.276706 7.983212 4.967959 6.236870 7.315637 6.672708 2.706015 2.181801 1.097727 3.446850 2.178517 3.922028 3.441818 7.788601 4.407571 5.692743 7.119309 5.757288 8.684241 8.666811 7.527310 8.296319 7.772861 6.366271 6.479993 8.861373 2.394266 0.000000 8.028739 2.585947 7.534353 6.297144 4.998489 6.656152 7.631211 8.070693 3.920995 4.521798 5.906154 4.125230 2.724579 2.167061 3.434914 1.094793 3.926493 2.189952 3.453627 8.388818 5.011086 7.058297 8.690889 7.500619 8.280312 9.072278 7.488491 6.590064 5.071241 4.099348 3.319061 8.580540 3.819249 4.336861 0.000000 11.061143 5.855304 9.440554 8.756550 7.398414 9.688818 8.676896 10.260915 7.067112 8.234396 9.458676 8.353538 4.676686 3.452832 2.176755 3.927643 1.095658 3.444756 2.180061 10.251083 6.733535 7.982600 9.476273 8.219758 10.941456 10.945872 9.675419 10.380191 9.437233 7.979470 7.934322 11.267643 4.753483 2.508054 5.022128 0.000000 10.544093 4.994932 9.836949 8.704544 7.348897 9.161719 9.719413 10.345995 6.386882 7.035940 8.428439 6.508607 4.697536 3.448664 3.920197 2.172838 3.442641 1.095895 2.180896 10.731675 7.158253 9.024436 10.725459 9.539770 10.639976 11.287223 9.661457 9.086020 7.379245 6.326023 5.659473 11.064420 5.620243 5.017920 2.527992 4.348842 0.000000 11.833950 6.223558 10.623208 9.706238 8.296326 10.423861 10.143801 11.270251 7.618724 8.553138 9.913953 8.290866 5.410482 3.937736 3.440067 3.443025 2.180771 2.184393 1.095845 11.507487 7.829378 9.397016 11.047900 9.826809 11.776765 12.084774 10.584216 10.708608 9.280141 7.965666 7.616009 12.206339 5.963159 4.347600 4.361552 2.512232 2.512245 0.000000 C17H19NO 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 0 234.18799999999987 AuxInfo=1/0/N:7,8,12,19,17,18,15,16,11,5,13,3,10,14,4,9,6,2,1/E:(1,2)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.2/rA:38ON2CC3C3C3CCC3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s1s4;s3;s3;s2s5;s9;s6s10;s10;s2;s13;s14;s14;s15;s16;s17s18;s3;s5;s7;s7;s7;s8;s8;s8;s11;s12;s12;s12;s1;s13;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7144187 0.1640577 0.1389421 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= 11628 NPrTT= 59109 LenC2= 10008 LenP2D= 31895. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 3.40D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 222 222 222 222 222 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -787.790151893920 -787.912951504828 -0.122799610909 -788.099676634842 -0.186725130014 -788.102419015678 -0.002742380836 -788.116609217604 -0.014190201926 -788.118323294320 -0.001714076716 -788.118428516644 -0.000105222323 -788.118438440747 -0.000009924104 -788.118440673409 -0.000002232662 -788.118464038281 -0.000023364871 -788.118464313626 -0.000000275345 -788.118464251236 0.000000062390 -788.118464404424 -0.000000153188 -788.118464409736 -0.000000005312 -788.118464410495 -0.000000000759 -788.118464410594 -0.000000000099 -788.118464410573 0.000000000021 -788.118464411 17 7.840106788223e+02 -4.417477999826e+03 1.552694331540e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=346956745. IVT= 177694 IEndB= 177694 NGot= 939524096 MDV= 598571732 LenX= 598571732 LenY= 598519307 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= 26106 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 939523484 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=346790266. 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.09D-14 1.00D-09 XBig12= 1.28D+03 2.85D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.09D-14 1.00D-09 XBig12= 1.89D+02 3.13D+00. 114 vectors produced by pass 2 Test12= 1.09D-14 1.00D-09 XBig12= 6.73D-01 5.57D-02. 114 vectors produced by pass 3 Test12= 1.09D-14 1.00D-09 XBig12= 2.64D-04 1.28D-03. 65 vectors produced by pass 4 Test12= 1.09D-14 1.00D-09 XBig12= 4.16D-08 2.68D-05. 6 vectors produced by pass 5 Test12= 1.09D-14 1.00D-09 XBig12= 4.91D-12 2.79D-07. 2 vectors produced by pass 6 Test12= 1.09D-14 1.00D-09 XBig12= 1.60D-15 3.25D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 529 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 230.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 377.662 18.760 200.742 -6.722 16.291 112.241 711.017 72.827 387.190 -19.433 51.593 190.944 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2796S 2017-12-15T09:11:51.000+01:00 -18.79065 -13.99601 -9.96166 -9.94019 -9.92783 -9.92593 -9.91731 -9.91351 -9.91166 -9.91152 -9.91130 -9.91040 -9.90881 -9.90460 -9.90328 -9.89566 -9.89394 -9.89326 -9.87957 -0.96778 -0.85183 -0.78173 -0.77113 -0.73692 -0.69655 -0.68400 -0.67742 -0.66079 -0.62492 -0.61696 -0.58890 -0.56005 -0.55231 -0.54231 -0.51941 -0.50101 -0.47331 -0.45998 -0.45248 -0.43322 -0.41303 -0.40579 -0.39710 -0.38985 -0.38565 -0.38079 -0.37467 -0.36999 -0.36715 -0.35331 -0.34529 -0.34170 -0.33614 -0.32971 -0.31970 -0.31614 -0.31429 -0.30951 -0.30437 -0.30196 -0.29911 -0.28589 -0.27166 -0.23039 -0.22786 -0.21413 -0.20827 -0.17427 -0.08711 -0.03964 -0.03091 -0.01759 0.01299 0.02667 0.07882 0.09724 0.10028 0.10323 0.10603 0.10910 0.11185 0.11595 0.12316 0.12993 0.13491 0.14042 0.14125 0.15171 0.15572 0.16091 0.16449 0.16930 0.17273 0.18161 0.18555 0.19148 0.19776 0.20078 0.20924 0.21379 0.22080 0.22406 0.22660 0.23964 0.24466 0.25129 0.25745 0.26160 0.27144 0.28111 0.28419 0.28641 0.29567 0.30732 0.31226 0.32171 0.32527 0.32740 0.33234 0.33717 0.34125 0.35323 0.35491 0.36068 0.36409 0.37219 0.37988 0.38723 0.39186 0.39431 0.39832 0.40217 0.40251 0.40875 0.41218 0.41850 0.42636 0.43857 0.44325 0.44640 0.45105 0.46261 0.46513 0.47393 0.47837 0.48600 0.49711 0.51746 0.53197 0.54404 0.54989 0.56560 0.57769 0.59204 0.59960 0.61191 0.62380 0.63792 0.64004 0.65524 0.67598 0.68943 0.70164 0.71278 0.72522 0.72766 0.74805 0.77255 0.81695 0.84252 0.87871 0.89432 0.90021 0.90774 0.92225 0.93772 0.94696 0.95628 0.96720 0.98418 1.00385 1.01167 1.02924 1.04391 1.04931 1.06733 1.07303 1.07841 1.09008 1.10607 1.11440 1.12662 1.13101 1.13511 1.15501 1.16969 1.19479 1.19732 1.23191 1.26199 1.27502 1.31860 1.33659 1.34053 1.37465 1.43957 1.47818 1.52305 1.74515 22.29562 22.34636 22.51217 22.54273 22.55278 22.56806 22.60238 22.62164 22.63204 22.64571 22.66876 22.67174 22.68486 22.70354 22.73187 22.77252 22.81454 31.56987 41.52780 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 O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.416246 -0.059209 -0.217990 0.420540 -0.526994 0.059802 -0.720109 -0.671637 0.048117 0.387726 -0.553987 -0.808943 -0.381355 0.434876 -0.372811 -0.378414 -0.235219 -0.221423 -0.234415 0.179942 0.242996 0.210154 0.220492 0.228924 0.224264 0.213869 0.226663 0.256686 0.216235 0.234922 0.247656 0.351601 0.213035 0.225468 0.270440 0.227345 0.227620 0.229377 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 O N C C C C C C C C C C C C C C C C C -0.064645 -0.059209 -0.038048 0.420540 -0.283998 0.059802 -0.060539 -0.006840 0.048117 0.387726 -0.297301 -0.110130 -0.168319 0.434876 -0.147343 -0.107973 -0.007875 0.006197 -0.005038 0.00000 3.06667934e-02 -1.13481084e+00 -1.79964411e-01 3.77662239e+02 1.87595658e+01 2.00741930e+02 -6.72159136e+00 1.62909659e+01 1.12240978e+02 -6.0982 -3.5166 -0.0008 -0.0005 -0.0003 4.1709 28.3803 35.6447 46.7934 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.3676 35.5930 46.7885 62.4138 80.5779 104.2873 124.2368 135.2069 186.2851 193.5246 212.5647 231.8850 246.9942 257.7610 267.5003 281.3036 333.4280 337.1975 348.8953 405.3624 407.0278 419.3608 441.8977 465.1248 492.4581 501.8718 523.7659 582.6826 612.2789 616.9638 663.3544 682.7026 699.0875 728.4533 742.2161 772.1689 816.8168 852.7322 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