Gaussian 09 GINC-KIMIK2028 CBGUSER 000213371 EM64L-G09RevD.01 17-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 210.1665999999999 0 1 AuxInfo=1/0/N:11,12,5,6,17,15,16,7,13,14,9,3,8,4,10,2,1/E:(1,2)(3,4)(6,7)(9,10)/CRV:5.3,6.3,7.3,9.3,10.3,15.3/rA:42ONCCCCCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s1s3;s2;s2;;s1s7;s7;s9;s5;s6;s10;s10;s13;s14;s15s16;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1922.inp" -scrdir="/scratch/" chk=000213371.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 000213371 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 16 14 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 7 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 4 8 3 5 6 4 18 19 20 21 11 22 23 12 24 25 8 9 26 27 28 29 10 30 31 13 14 32 33 34 35 36 37 15 38 16 39 17 40 17 41 42 1.4498 1.4478 1.4961 1.502 1.5003 1.5374 1.112 1.111 1.1022 1.1023 1.5295 1.1114 1.1132 1.5294 1.1113 1.1138 1.5291 1.5336 1.1092 1.1091 1.1032 1.1034 1.5053 1.1092 1.1093 1.4035 1.4034 1.0959 1.0987 1.0944 1.0962 1.0985 1.0943 1.3973 1.0879 1.3973 1.0879 1.3985 1.0887 1.3985 1.0887 1.0874 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 4 3 3 5 2 2 2 4 4 18 1 1 1 3 3 20 2 2 2 11 11 22 2 2 2 12 12 24 8 8 8 9 9 26 1 1 1 7 7 28 7 7 7 10 10 30 9 9 13 5 5 5 32 32 33 6 6 6 35 35 36 10 10 15 10 10 16 13 13 17 14 14 17 15 15 16 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 8 5 6 6 4 18 19 18 19 19 3 20 21 20 21 21 11 22 23 22 23 23 12 24 25 24 25 25 9 26 27 26 27 27 7 28 29 28 29 29 10 30 31 30 31 31 13 14 14 32 33 34 33 34 34 35 36 37 36 37 37 15 38 38 16 39 39 17 40 40 17 41 41 16 42 42 113.5226 110.933 111.8792 111.5269 107.1865 111.1623 114.2232 108.9182 109.734 105.5442 102.8815 109.9449 109.2127 112.0265 112.7469 109.7949 109.9102 112.7951 108.3188 110.1849 109.0211 106.478 110.023 112.8019 107.9878 110.2334 109.0425 106.6112 111.2618 109.5421 109.5652 110.6741 110.6785 104.9266 103.3714 109.1431 109.1235 112.567 112.5635 109.8116 110.5449 110.1124 110.1066 110.3408 110.3284 105.2875 120.2265 120.2333 119.5394 112.0137 110.8089 111.0645 106.8025 107.9526 108.0029 112.0292 110.7872 111.0726 106.8276 107.9275 108.0009 120.1094 120.0152 119.8751 120.109 120.0185 119.8722 120.2437 119.8236 119.9328 120.244 119.8232 119.9328 119.754 120.1223 120.1237 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 8 8 8 4 4 4 5 5 5 6 6 6 3 3 3 6 6 6 3 3 3 5 5 5 2 2 2 18 18 18 19 19 19 2 2 2 22 22 22 23 23 23 2 2 2 24 24 24 25 25 25 9 9 9 26 26 26 27 27 27 8 8 8 26 26 26 27 27 27 7 7 30 30 31 31 9 9 14 14 9 9 13 13 10 10 38 38 10 10 39 39 13 13 40 40 14 14 41 41 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 4 4 4 8 8 8 3 3 3 3 3 3 5 5 5 5 5 5 6 6 6 6 6 6 4 4 4 4 4 4 4 4 4 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 3 20 21 7 28 29 4 18 19 4 18 19 11 22 23 11 22 23 12 24 25 12 24 25 1 20 21 1 20 21 1 20 21 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 1 28 29 1 28 29 1 28 29 10 30 31 10 30 31 10 30 31 13 14 13 14 13 14 15 38 15 38 16 39 16 39 17 40 17 40 17 41 17 41 16 42 16 42 15 42 15 42 -176.1374 -56.6487 63.8801 -179.8317 -59.8278 60.1778 91.7717 -149.3044 -30.0118 -142.9903 -24.0665 95.2262 -159.5675 77.0453 -40.5513 74.9968 -48.3904 -165.987 72.6067 -50.9322 -168.4837 -162.4839 73.9771 -43.5743 -174.1819 67.7842 -56.6704 65.4557 -52.5782 -177.0328 -49.6256 -167.6595 67.8859 -68.6203 50.5374 170.5827 56.2823 175.4401 -64.5146 172.7951 -68.0471 51.9982 -67.6112 51.574 171.6076 57.4135 176.5987 -63.3677 174.1274 -66.6874 53.3462 -179.8635 62.5039 -62.2558 -57.1724 -174.805 60.4353 57.4239 -60.2087 175.0316 -179.9481 -57.7695 57.8927 58.0147 -179.8066 -64.1444 -57.8785 64.3001 179.9623 -89.6544 90.0064 148.301 -32.0382 32.3744 -147.9647 179.9073 0.1009 0.2441 -179.5622 -179.9081 -0.0994 -0.245 179.5637 -0.0676 179.9754 179.739 -0.218 0.0693 -179.9734 -179.7397 0.2176 -0.1094 179.9582 179.8476 -0.0848 0.1085 -179.9591 -179.8487 0.0837 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 227 252 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 42 42 42 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= 57723 LenC2= 9369 LenP2D= 29152. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 1.06D-03 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 227 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00165 0.00270 0.00322 0.00375 0.00381 0.00409 0.00433 0.00498 0.00696 0.01013 0.01048 0.01502 0.01691 0.02045 0.02080 0.02084 0.02104 0.02108 0.02113 0.02117 0.02119 0.03580 0.03941 0.04144 0.04177 0.04362 0.04701 0.05236 0.05254 0.05296 0.05398 0.05411 0.05465 0.05512 0.05548 0.05622 0.05640 0.05782 0.05927 0.08132 0.08995 0.09231 0.09377 0.09465 0.10907 0.11113 0.12121 0.12519 0.12796 0.12878 0.12930 0.13369 0.13595 0.15182 0.15820 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16004 0.16049 0.16163 0.18822 0.19273 0.20590 0.21751 0.21974 0.22000 0.22004 0.22091 0.22336 0.23363 0.23469 0.23927 0.24985 0.27442 0.28517 0.28885 0.29478 0.29576 0.29736 0.31329 0.32053 0.32272 0.32292 0.32315 0.32416 0.32496 0.32542 0.32679 0.32685 0.32692 0.32770 0.33283 0.33322 0.33377 0.33439 0.33476 0.33836 0.33872 0.34095 0.34257 0.34329 0.34631 0.34965 0.34994 0.34999 0.35059 0.35118 0.35383 0.38454 0.41516 0.41624 0.42472 0.45252 0.45729 0.45913 0.47403 RFO step: Lambda=-5.94469895D-07. 1 2 3 0.00218169 0.00000245 0.00000000 0.00000266 0.00000223 0.00000223 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 A73 A74 A75 A76 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 2.77528 2.76932 2.80743 2.81114 2.80861 2.90120 2.08643 2.10693 2.10016 2.10397 2.91192 2.11692 2.09065 2.91166 2.11648 2.08878 2.89464 2.93728 2.09013 2.09017 2.10728 2.10705 2.87616 2.09430 2.09412 2.68156 2.68148 2.08823 2.08626 2.09051 2.08856 2.08624 2.09052 2.67081 2.07401 2.67050 2.07398 2.67262 2.07141 2.67270 2.07143 2.07083 1.96590 1.96394 1.98200 1.97962 1.93504 1.91585 1.96213 1.88748 1.90137 1.85906 1.87153 1.93432 1.92228 1.91639 1.93559 1.88425 1.97498 1.94375 1.87744 1.91516 1.89352 1.85393 1.96810 1.94628 1.88070 1.91519 1.89226 1.85682 1.95532 1.90323 1.90429 1.91787 1.91760 1.86315 1.88260 1.92078 1.91930 1.93123 1.93167 1.87861 1.95773 1.89969 1.90020 1.91896 1.92007 1.86467 2.10982 2.10734 2.06545 1.95426 1.92172 1.92718 1.88286 1.87721 1.89894 1.95087 1.92085 1.92925 1.88365 1.87850 1.89914 2.11100 2.08257 2.08961 2.11117 2.08241 2.08961 2.09670 2.09241 2.09407 2.09667 2.09266 2.09385 2.08538 2.09885 2.09896 -3.09386 -1.00240 1.08151 3.14137 -1.03337 1.03328 1.53668 -2.66226 -0.59638 -2.46767 -0.38342 1.68246 -2.68732 1.42869 -0.59609 1.31582 -0.85136 -2.87614 1.30055 -0.86339 -2.89499 -2.71162 1.40763 -0.62397 -3.07530 1.10500 -0.97593 1.10669 -0.99620 -3.07713 -0.90721 -3.01010 1.19216 -1.08565 1.00902 3.10630 1.09706 -3.09146 -0.99418 3.11554 -1.07298 1.02430 -1.06489 1.02797 3.12626 1.11609 -3.07423 -0.97594 3.13733 -1.05298 1.04531 -3.12811 1.05318 -1.02777 -1.00118 -3.10307 1.09916 1.02775 -1.07414 3.12809 -3.12873 -1.00129 1.02525 1.03593 -3.11981 -1.09327 -1.00905 1.11840 -3.13825 -1.55420 1.55038 2.61258 -0.56603 0.56363 -2.61498 3.10263 -0.04204 -0.00281 3.13570 -3.10261 0.04184 0.00289 -3.13584 0.00060 3.13849 -3.13790 -0.00001 -0.00076 -3.13857 3.13796 0.00015 0.00159 3.13930 -3.13629 0.00141 -0.00151 -3.13922 3.13630 -0.00141 0.00002 0.00004 -0.00010 0.00010 -0.00006 0.00000 0.00006 -0.00001 0.00000 0.00001 -0.00003 -0.00001 -0.00001 -0.00006 -0.00006 -0.00001 0.00002 -0.00008 0.00000 0.00000 0.00000 0.00000 0.00004 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00005 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00006 0.00011 -0.00018 0.00007 -0.00002 -0.00005 0.00003 0.00006 -0.00002 0.00001 0.00001 -0.00002 0.00002 0.00002 -0.00004 0.00000 -0.00003 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00019 0.00003 0.00005 0.00004 0.00011 -0.00002 0.00005 -0.00003 -0.00003 0.00000 0.00000 0.00001 -0.00004 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00001 -0.00004 0.00001 0.00001 -0.00001 0.00002 -0.00005 -0.00003 0.00003 0.00003 0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00001 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0.00001 -0.00036 0.00062 0.00005 0.00039 0.00007 -0.00035 0.00028 0.00023 -0.00031 0.00007 0.00008 -0.00016 0.00009 0.00037 -0.00040 0.00002 -0.00039 0.00010 -0.00020 0.00027 0.00009 0.00015 -0.00073 -0.00027 0.00048 -0.00006 0.00048 0.00018 0.00027 -0.00016 -0.00027 0.00010 0.00010 -0.00005 -0.00049 -0.00002 -0.00004 0.00022 0.00030 0.00004 -0.00002 0.00016 0.00033 -0.00030 -0.00019 0.00004 0.00007 -0.00015 0.00009 -0.00041 -0.00010 0.00023 0.00004 0.00011 0.00014 -0.00034 -0.00014 0.00024 -0.00002 0.00017 0.00010 -0.00007 0.00006 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00007 0.00003 0.00004 0.00007 -0.00005 -0.00001 -0.00059 -0.00018 -0.00020 0.00160 0.00155 0.00156 0.00014 0.00025 0.00029 0.00133 0.00144 0.00148 0.00223 0.00208 0.00196 0.00122 0.00107 0.00096 -0.00156 -0.00072 -0.00108 -0.00025 0.00059 0.00023 0.00023 0.00016 0.00015 0.00047 0.00040 0.00039 0.00042 0.00035 0.00034 0.00081 0.00052 0.00078 0.00087 0.00058 0.00084 0.00124 0.00095 0.00121 0.00142 0.00107 0.00127 0.00049 0.00014 0.00034 0.00094 0.00060 0.00079 -0.00001 0.00020 -0.00018 0.00018 0.00039 0.00001 -0.00012 0.00008 -0.00029 0.00092 0.00064 0.00095 0.00088 0.00059 0.00090 0.00083 0.00054 0.00085 -0.00053 -0.00056 -0.00051 -0.00054 -0.00025 -0.00029 -0.00003 -0.00003 0.00000 0.00000 0.00007 0.00002 0.00003 -0.00002 -0.00005 0.00003 -0.00005 0.00003 -0.00002 -0.00008 0.00003 -0.00003 0.00006 -0.00005 -0.00002 -0.00013 -0.00003 0.00008 0.00003 0.00014 0.00009 0.00012 -0.00011 0.00028 0.00007 0.00012 0.00011 -0.00006 -0.00004 -0.00003 -0.00005 -0.00011 -0.00002 -0.00015 -0.00019 -0.00001 0.00011 -0.00024 0.00003 0.00003 -0.00004 -0.00005 0.00012 0.00004 0.00001 0.00001 0.00000 0.00006 0.00002 -0.00002 0.00012 0.00002 0.00004 0.00004 0.00000 0.00003 0.00001 0.00002 0.00002 0.00002 0.00002 0.00002 0.00015 0.00058 -0.00049 0.00044 -0.00003 -0.00026 0.00020 0.00033 -0.00029 0.00007 0.00001 -0.00009 0.00015 0.00016 -0.00036 0.00012 -0.00029 0.00008 -0.00013 0.00016 0.00014 0.00006 -0.00077 -0.00038 0.00044 -0.00015 0.00083 0.00015 0.00043 -0.00022 -0.00029 0.00010 0.00009 -0.00015 -0.00022 0.00001 0.00005 -0.00001 0.00006 0.00012 0.00005 0.00008 0.00020 -0.00014 -0.00005 -0.00015 0.00006 -0.00010 0.00004 -0.00024 -0.00013 0.00033 -0.00013 0.00011 0.00006 -0.00041 -0.00010 0.00037 -0.00013 0.00021 0.00007 -0.00004 0.00003 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00002 -0.00004 0.00004 0.00000 0.00003 -0.00003 0.00000 -0.00050 -0.00035 -0.00016 0.00120 0.00106 0.00124 -0.00011 0.00011 0.00014 0.00060 0.00082 0.00085 0.00225 0.00219 0.00215 0.00200 0.00195 0.00191 -0.00382 -0.00273 -0.00296 -0.00303 -0.00194 -0.00217 0.00001 0.00002 -0.00001 0.00014 0.00016 0.00013 0.00004 0.00006 0.00003 0.00090 0.00050 0.00070 0.00092 0.00051 0.00071 0.00115 0.00074 0.00095 0.00170 0.00119 0.00146 0.00051 0.00001 0.00027 0.00107 0.00057 0.00083 -0.00009 0.00004 -0.00014 0.00017 0.00031 0.00012 -0.00029 -0.00015 -0.00034 0.00062 0.00054 0.00052 0.00054 0.00046 0.00044 0.00061 0.00052 0.00050 -0.00049 -0.00044 -0.00053 -0.00048 -0.00023 -0.00019 0.00012 0.00014 0.00008 0.00010 -0.00009 -0.00016 -0.00005 -0.00011 -0.00003 -0.00002 -0.00005 -0.00004 -0.00002 -0.00002 0.00004 0.00004 -0.00004 -0.00007 -0.00006 -0.00009 0.00007 0.00010 0.00007 0.00010 2.77537 2.76944 2.80732 2.81142 2.80868 2.90132 2.08654 2.10687 2.10012 2.10394 2.91187 2.11681 2.09063 2.91151 2.11628 2.08877 2.89475 2.93704 2.09016 2.09020 2.10723 2.10700 2.87628 2.09434 2.09413 2.68157 2.68147 2.08829 2.08628 2.09049 2.08868 2.08626 2.09056 2.67084 2.07401 2.67053 2.07399 2.67264 2.07143 2.67271 2.07144 2.07086 1.96605 1.96453 1.98151 1.98005 1.93500 1.91559 1.96233 1.88781 1.90109 1.85912 1.87154 1.93423 1.92244 1.91655 1.93523 1.88437 1.97470 1.94383 1.87731 1.91532 1.89366 1.85398 1.96732 1.94589 1.88114 1.91504 1.89309 1.85697 1.95575 1.90301 1.90400 1.91797 1.91769 1.86300 1.88238 1.92079 1.91935 1.93122 1.93172 1.87874 1.95778 1.89977 1.90039 1.91882 1.92002 1.86453 2.10988 2.10724 2.06549 1.95402 1.92159 1.92751 1.88273 1.87732 1.89900 1.95046 1.92075 1.92962 1.88351 1.87871 1.89921 2.11095 2.08260 2.08963 2.11118 2.08239 2.08962 2.09671 2.09242 2.09404 2.09663 2.09270 2.09385 2.08540 2.09882 2.09896 -3.09436 -1.00275 1.08135 -3.14061 -1.03232 1.03452 1.53656 -2.66215 -0.59624 -2.46706 -0.38260 1.68332 -2.68507 1.43088 -0.59393 1.31782 -0.84941 -2.87423 1.29673 -0.86613 -2.89795 -2.71465 1.40568 -0.62614 -3.07529 1.10502 -0.97594 1.10683 -0.99604 -3.07700 -0.90717 -3.01004 1.19218 -1.08475 1.00952 3.10700 1.09797 -3.09095 -0.99347 3.11669 -1.07223 1.02525 -1.06320 1.02917 3.12772 1.11660 -3.07422 -0.97567 3.13841 -1.05241 1.04614 -3.12821 1.05322 -1.02791 -1.00101 -3.10277 1.09928 1.02746 -1.07429 3.12775 -3.12811 -1.00075 1.02577 1.03647 -3.11935 -1.09284 -1.00844 1.11892 -3.13775 -1.55468 1.54994 2.61206 -0.56651 0.56339 -2.61517 3.10275 -0.04191 -0.00274 3.13580 -3.10270 0.04169 0.00284 -3.13596 0.00057 3.13847 -3.13795 -0.00005 -0.00079 -3.13859 3.13800 0.00019 0.00155 3.13923 -3.13635 0.00133 -0.00144 -3.13912 3.13637 -0.00131 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000195 0.000033 0.008883 0.002182 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.025964e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 7 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 4 8 3 5 6 4 18 19 20 21 11 22 23 12 24 25 8 9 26 27 28 29 10 30 31 13 14 32 33 34 35 36 37 15 38 16 39 17 40 17 41 42 1.4686 1.4655 1.4856 1.4876 1.4863 1.5352 1.1041 1.1149 1.1114 1.1134 1.5409 1.1202 1.1063 1.5408 1.12 1.1053 1.5318 1.5543 1.106 1.1061 1.1151 1.115 1.522 1.1083 1.1082 1.419 1.419 1.105 1.104 1.1062 1.1052 1.104 1.1063 1.4133 1.0975 1.4132 1.0975 1.4143 1.0961 1.4143 1.0962 1.0958 -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 = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 4 3 3 5 2 2 2 4 4 18 1 1 1 3 3 20 2 2 2 11 11 22 2 2 2 12 12 24 8 8 8 9 9 26 1 1 1 7 7 28 7 7 7 10 10 30 9 9 13 5 5 5 32 32 33 6 6 6 35 35 36 10 10 15 10 10 16 13 13 17 14 14 17 15 15 16 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 8 5 6 6 4 18 19 18 19 19 3 20 21 20 21 21 11 22 23 22 23 23 12 24 25 24 25 25 9 26 27 26 27 27 7 28 29 28 29 29 10 30 31 30 31 31 13 14 14 32 33 34 33 34 34 35 36 37 36 37 37 15 38 38 16 39 39 17 40 40 17 41 41 16 42 42 112.6377 112.5256 113.5604 113.4237 110.8695 109.7702 112.4216 108.1444 108.9407 106.5162 107.2309 110.8285 110.1386 109.8009 110.9009 107.9593 113.1582 111.3688 107.5692 109.7307 108.4906 106.2221 112.7636 111.5134 107.7561 109.7325 108.4182 106.388 112.0315 109.0471 109.1078 109.8859 109.8703 106.7505 107.8652 110.0529 109.968 110.6512 110.6763 107.6367 112.1696 108.8443 108.8733 109.9486 110.0121 106.8378 120.8838 120.7417 118.3416 111.971 110.1064 110.4194 107.8797 107.556 108.8012 111.7769 110.0566 110.5378 107.9251 107.63 108.8126 120.9513 119.3223 119.7261 120.961 119.3132 119.7256 120.1322 119.8863 119.9811 120.1302 119.9004 119.969 119.4833 120.255 120.2614 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 8 8 8 4 4 4 5 5 5 6 6 6 3 3 3 6 6 6 3 3 3 5 5 5 2 2 2 18 18 18 19 19 19 2 2 2 22 22 22 23 23 23 2 2 2 24 24 24 25 25 25 9 9 9 26 26 26 27 27 27 8 8 8 26 26 26 27 27 27 7 7 30 30 31 31 9 9 14 14 9 9 13 13 10 10 38 38 10 10 39 39 13 13 40 40 14 14 41 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 4 4 4 8 8 8 3 3 3 3 3 3 5 5 5 5 5 5 6 6 6 6 6 6 4 4 4 4 4 4 4 4 4 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 3 20 21 7 28 29 4 18 19 4 18 19 11 22 23 11 22 23 12 24 25 12 24 25 1 20 21 1 20 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0.091 179.8684 -179.6964 0.081 -0.0864 -179.8638 179.6968 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.1665999999999 AuxInfo=1/0/N:11,12,5,6,17,15,16,7,13,14,9,3,8,4,10,2,1/E:(1,2)(3,4)(6,7)(9,10)/CRV:5.3,6.3,7.3,9.3,10.3,15.3/rA:42ONCCCCCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s1s3;s2;s2;;s1s7;s7;s9;s5;s6;s10;s10;s13;s14;s15s16;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.655401 0.000000 2.336528 1.496100 0.000000 1.449772 2.441586 1.537436 0.000000 4.355657 1.502002 2.469824 3.230795 0.000000 4.761397 1.500255 2.482324 3.695762 2.482031 0.000000 2.336294 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S 1.13235 0.85939 0.94175 0.90970 0.95633 1.30380 1.16907 0.15229 0.44656 0.38913 1.15953 0.83076 0.83805 0.78715 0.88627 0.90011 1.18659 0.06192 0.05957 0.40877 1.17434 0.81415 0.73337 0.64684 0.79205 0.93034 0.90581 0.04292 0.17594 0.15990 1.17444 0.81408 0.75291 0.58758 0.72203 0.94308 0.91890 0.02062 0.19083 0.14460 1.17437 0.81423 0.73518 0.61346 0.90340 0.82751 0.88771 0.11841 0.09252 0.16008 1.17436 0.81425 0.73455 0.61283 0.88069 0.83436 0.90580 0.15589 0.05780 0.14815 1.17429 0.81417 0.72798 0.61279 0.84734 0.92314 0.89378 0.04758 0.20651 0.15445 1.17440 0.81415 0.74775 0.59611 0.80718 0.92729 0.85965 0.02751 0.17983 0.12232 1.17423 0.81418 0.72035 0.68910 0.87181 0.92032 0.89698 0.08300 0.23291 0.17358 1.17439 0.81393 0.75949 0.37097 0.86742 0.89704 0.82622 -0.05522 -0.17812 0.00775 1.17423 0.81433 0.72814 0.66646 0.89103 0.91216 0.91723 0.15998 0.21338 0.21539 1.17423 0.81432 0.72832 0.66991 0.92112 0.89994 0.89925 0.21916 0.17745 0.18603 1.17436 0.81403 0.75230 0.53303 0.88173 0.90353 0.84604 0.13581 0.14235 0.23738 1.17436 0.81403 0.75231 0.53308 0.88153 0.91166 0.83807 0.13408 0.21820 0.16387 1.17439 0.81412 0.75605 0.50671 0.87826 0.91342 0.82885 0.08334 0.15578 0.12087 1.17439 0.81412 0.75605 0.50656 0.87846 0.90432 0.83775 0.08537 0.07110 0.20349 1.17438 0.81415 0.75454 0.51892 0.89124 0.89480 0.83752 0.17521 0.02461 0.16382 0.51313 0.27391 0.51275 0.26907 0.51825 0.27935 0.52025 0.28862 0.51519 0.29231 0.51519 0.27971 0.51560 0.29439 0.51513 0.28470 0.51069 0.25997 0.51074 0.26010 0.51959 0.29464 0.51942 0.29193 0.51312 0.28190 0.51308 0.28165 0.51653 0.27266 0.51033 0.25754 0.51441 0.27450 0.51641 0.27076 0.51072 0.25833 0.51434 0.27431 0.52048 0.24099 0.52051 0.24108 0.52007 0.25383 0.52008 0.25388 0.52002 0.24949 -0.7924 0.4895 0.3259 0.9868 -101.7594 -99.8359 -104.7333 -1.0174 0.7221 -2.5651 0.3502 2.2736 -2.6238 -1.0174 0.7221 -2.5651 50.2330 -4.3064 11.1019 33.0056 -27.0773 -53.2952 25.1327 -0.2356 2.0602 -10.1137 -12149.9363 -908.1546 -494.6408 -31.1452 -153.6029 30.9944 38.1988 1.7366 42.7972 -2123.8549 -2164.0769 -237.6938 -43.6746 5.8922 28.5652 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.1665999999999 AuxInfo=1/0/N:11,12,5,6,17,15,16,7,13,14,9,3,8,4,10,2,1/E:(1,2)(3,4)(6,7)(9,10)/CRV:5.3,6.3,7.3,9.3,10.3,15.3/rA:42ONCCCCCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s1s3;s2;s2;;s1s7;s7;s9;s5;s6;s10;s10;s13;s14;s15s16;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.745396 0.000000 2.418593 1.485629 0.000000 1.468613 2.487793 1.535248 0.000000 4.454630 1.487589 2.472510 3.253338 0.000000 4.837973 1.486251 2.486200 3.723867 2.485895 0.000000 2.423059 6.161195 4.832324 3.764092 6.782662 7.232670 0.000000 1.465461 4.924009 3.758869 2.441551 5.552828 6.090683 1.531779 0.000000 3.823177 7.471044 6.233290 4.997255 8.051446 8.592809 1.554342 2.559016 0.000000 4.975978 8.712085 7.380788 6.290614 9.290138 9.769949 2.553007 3.913158 1.521996 0.000000 5.672780 2.527907 3.804540 4.323885 1.540920 3.177810 7.941864 6.586179 9.081077 10.413110 0.000000 5.122273 2.520932 3.162647 4.084381 3.815310 1.540786 7.358430 6.229681 8.629437 9.810952 4.307080 0.000000 5.711217 9.407151 8.043581 7.042251 10.148416 10.321862 3.397778 4.755601 2.558765 1.419021 11.303647 10.190753 0.000000 5.707515 9.397239 8.063078 7.033371 9.794944 10.523032 3.393882 4.742467 2.556928 1.418976 10.942195 10.734916 2.436985 0.000000 6.926413 10.625622 9.218902 8.311106 11.343985 11.500791 4.628833 6.068312 3.861020 2.464561 12.556672 11.391934 1.413329 2.819780 0.000000 6.923206 10.616663 9.235805 8.303412 11.027911 11.681975 4.625846 6.057864 3.859714 2.464502 12.231292 11.882285 2.819884 1.413170 2.443256 0.000000 7.463910 11.185988 9.766519 8.879565 11.752105 12.138833 5.139146 6.628845 4.374573 2.853124 12.989138 12.188941 2.450422 2.450292 1.414291 1.414330 0.000000 2.665700 2.129729 1.104091 2.152145 3.376571 2.515574 4.918538 4.017024 6.351586 7.405631 4.641427 2.767283 7.883554 8.197253 9.020009 9.295978 9.674035 0.000000 2.587759 2.171115 1.114940 2.170550 2.600225 3.083188 4.844282 3.994767 6.315267 7.333320 4.113011 4.024834 8.066617 7.844960 9.149136 8.953651 9.557261 1.778206 0.000000 2.133688 2.770347 2.179005 1.111355 3.773587 3.808859 4.104369 2.700048 5.159327 6.525725 4.576129 3.775609 7.154523 7.433605 8.484458 8.721538 9.194012 2.467623 3.092124 0.000000 2.126577 2.729557 2.194579 1.113371 2.994293 4.164924 4.115024 2.725826 5.191126 6.542002 3.890069 4.741933 7.464214 7.143556 8.740751 8.467704 9.192011 3.089023 2.578185 1.799378 0.000000 5.009624 2.163847 2.939682 4.006633 1.120228 2.693752 7.315143 6.231514 8.668651 9.804714 2.189718 4.204434 10.651271 10.225752 11.772393 11.387671 12.116606 3.708689 2.715025 4.650641 3.845631 0.000000 3.944130 2.104860 2.513053 2.878128 1.106322 3.401149 6.114179 4.911293 7.319524 8.551760 2.163264 4.614192 9.510624 8.963861 10.697004 10.212515 11.020592 3.584621 2.444497 3.588637 2.330144 1.780816 0.000000 5.033337 2.164299 2.701855 4.165979 2.945947 1.119991 7.376945 6.408969 8.827298 9.883387 3.886981 2.189445 10.395587 10.573968 11.488495 11.650405 12.080018 2.544496 2.960232 4.439988 4.689345 2.745460 3.795683 0.000000 5.769489 2.105399 3.403764 4.547590 2.543587 1.105334 8.184171 6.972854 9.510989 10.732639 2.729613 2.161474 11.338075 11.452030 12.535810 12.639070 13.148134 3.594821 3.907912 4.609257 4.789623 2.662505 3.617344 1.781770 0.000000 2.636668 6.272794 4.876247 4.020871 7.075900 7.159915 1.106047 2.162287 2.192913 2.801493 8.304747 7.140230 3.188360 3.807563 4.359659 4.832035 5.064913 4.712988 4.930082 4.267567 4.623688 7.549027 6.545945 7.217022 8.181927 0.000000 2.650059 6.281239 4.917208 4.030922 6.722792 7.387418 1.106070 2.163089 2.192729 2.789230 7.965594 7.716222 3.793077 3.172879 4.813474 4.340165 5.044186 5.102670 4.677104 4.623589 4.261833 7.124618 5.977462 7.417902 8.314924 1.775357 0.000000 2.124087 5.095244 4.113370 2.702569 5.457069 6.416588 2.189675 1.115123 2.822700 4.229920 6.357496 6.714580 5.291198 4.839452 6.582801 6.224417 6.984676 4.622485 4.278332 3.050925 2.509214 6.187624 4.661286 6.812267 7.182588 3.096448 2.524438 0.000000 2.122927 5.099871 4.081125 2.701165 5.906028 6.166128 2.189905 1.115005 2.811342 4.230198 6.793971 6.049332 4.863074 5.276792 6.248652 6.576461 6.995059 4.201015 4.575403 2.479881 3.100136 6.693948 5.392258 6.608447 7.041476 2.533373 3.097373 1.800046 0.000000 4.118599 7.591913 6.459385 5.129676 7.997082 8.833905 2.181055 2.773958 1.108255 2.166949 8.926590 8.987551 3.415816 2.705711 4.598878 4.097667 4.875306 6.754683 6.509329 5.344842 5.082703 8.651977 7.166110 9.134061 9.674149 3.098473 2.542518 2.577502 3.119970 0.000000 4.117734 7.596349 6.437114 5.133857 8.308383 8.654364 2.181364 2.785272 1.108161 2.167689 9.245325 8.507892 2.708930 3.415569 4.101052 4.599661 4.877583 6.471810 6.700034 5.054223 5.404244 9.014888 7.659324 8.978945 9.571157 2.533475 3.098622 3.155568 2.577237 1.779813 0.000000 6.376245 2.839378 4.280651 5.002719 2.206742 2.942734 8.720921 7.367571 9.904183 11.231668 1.105045 3.984463 12.043364 11.825292 13.297311 13.099453 13.792577 4.927976 4.665261 5.132471 4.749413 2.572330 3.100777 3.663201 2.156941 8.982394 8.789635 7.247089 7.494614 9.824587 10.011784 0.000000 5.538086 2.777073 3.965825 4.121660 2.182397 3.594849 7.699135 6.253692 8.708785 10.113528 1.103999 4.415014 11.005162 10.706978 12.310508 12.043831 12.792800 4.803597 4.471736 4.172745 3.601602 3.107081 2.509113 4.487341 3.272879 8.115136 7.842021 5.961723 6.329259 8.507788 8.776923 1.785790 0.000000 6.333431 3.476970 4.610514 5.074133 2.188077 4.151533 8.507696 7.195939 9.611055 10.917851 1.106248 5.374129 11.897134 11.327186 13.123713 12.607815 13.456261 5.525627 4.715870 5.447215 4.476517 2.511582 2.496638 4.713862 3.642314 8.959846 8.425477 6.837676 7.504845 9.358387 9.857171 1.783924 1.797168 0.000000 4.504419 2.819304 2.910013 3.706304 4.269970 2.204329 6.593739 5.586970 7.864106 8.977124 5.011114 1.105220 9.262914 9.953671 10.436797 11.055837 11.280829 2.200567 3.799402 3.354207 4.565460 4.678005 4.881762 2.576506 3.097753 6.262903 7.007831 6.219252 5.369106 8.324782 7.716217 4.868905 5.054713 6.072745 0.000000 5.351343 2.776287 3.587261 4.168119 3.983529 2.181636 7.529946 6.272981 8.674828 9.951745 4.154948 1.103991 10.361738 10.921376 11.628701 12.131134 12.460411 3.385537 4.576519 3.635828 4.696651 4.595775 4.733902 3.105979 2.499057 7.400713 7.984417 6.664647 5.954709 8.961149 8.457400 3.832722 4.011237 5.254901 1.786439 0.000000 6.122020 3.472808 4.134398 5.157228 4.630829 2.189472 8.319936 7.260004 9.610082 10.739594 5.019202 1.106256 11.042213 11.679040 12.201961 12.782432 13.028742 3.632358 4.882730 4.858844 5.829767 4.844067 5.526641 2.506578 2.504564 8.018811 8.666861 7.789828 7.066871 10.018869 9.472487 4.493605 5.226112 6.041601 1.784916 1.797295 0.000000 5.569907 9.136458 7.814988 6.814619 10.007948 9.965356 3.471088 4.635255 2.760329 2.177969 11.122128 9.681194 1.097517 3.432642 2.177231 3.917388 3.442633 7.556147 7.974373 6.773331 7.339877 10.562170 9.459056 10.085648 10.992639 3.061271 4.123077 5.307298 4.512911 3.741417 2.505339 11.795875 10.780236 11.798208 8.718776 9.812184 10.497955 0.000000 5.562939 9.118072 7.850492 6.798067 9.359429 10.333122 3.464094 4.611031 2.757144 2.177817 10.458274 10.677259 3.432573 1.097502 3.917270 2.177069 3.442511 8.128801 7.570030 7.288831 6.747434 9.784279 8.454481 10.410513 11.200872 4.133503 3.050103 4.473713 5.276056 2.500946 3.739592 11.395922 10.231223 10.752518 9.982828 10.839303 11.660859 4.340719 0.000000 7.630359 11.256518 9.849347 8.996841 12.069150 12.036711 5.435643 6.830036 4.735265 3.453955 13.290966 11.817667 2.177821 3.915902 1.096141 3.438148 2.179707 9.545945 9.828241 9.095110 9.513548 12.493110 11.485889 12.003637 13.095409 5.003125 5.704880 7.438025 6.902076 5.548310 4.803040 13.979316 13.042828 13.912002 10.816259 12.068206 12.568675 2.503724 5.013391 0.000000 7.625341 11.241643 9.877639 8.984367 11.536449 12.343355 5.431265 6.813686 4.733516 3.453982 12.739972 12.647647 3.916019 2.177839 3.438071 1.096153 2.179622 10.005986 9.502743 9.485819 9.063795 11.841940 10.672795 12.278254 13.270966 5.723330 4.983981 6.867442 7.424278 4.799115 5.548695 13.643148 12.592331 13.035883 11.860135 12.918276 13.556347 5.013523 2.503789 4.346274 0.000000 8.481498 12.181098 10.744407 9.913161 12.741909 13.100953 6.195524 7.698749 5.470369 3.948961 14.007766 13.153405 3.444523 3.444430 2.182395 2.182499 1.095838 10.621393 10.493609 10.245846 10.239397 13.062467 12.014860 12.992714 14.120199 6.068529 6.046777 8.061194 8.073574 5.951461 5.953928 14.805300 13.840853 14.463077 12.228194 13.461121 13.964138 4.348458 4.348391 2.514188 2.514138 0.000000 1.2988874 0.1040458 0.1002222 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 206 206 206 206 207 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 57723 LenC2= 9240 LenP2D= 28736. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 1.14D-03 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 205 205 206 206 207 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -715.193876595816 -715.317390196286 -0.123513600470 -715.540576886639 -0.223186690354 -715.542115236272 -0.001538349632 -715.547536459273 -0.005421223002 -715.547624482763 -0.000088023490 -715.547633307720 -0.000008824957 -715.547687113307 -0.000053805587 -715.547686960087 0.000000153220 -715.547687385773 -0.000000425686 -715.547687458144 -0.000000072371 -715.547687464460 -0.000000006316 -715.547687464632 -0.000000000172 -715.547687464672 -0.000000000040 -715.547687464686 -0.000000000015 -715.547687465 15 7.122729164098e+02 -3.912743015961e+03 1.360450901433e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063499. IVT= 166474 IEndB= 166474 NGot= 939524096 MDV= 643857418 LenX= 643857418 LenY= 643808577 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.11761851e-01 1.92566038e-01 1.28235475e-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 41 42 8 7 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 1 1 1 1 1 1 0.002044563 -0.002827792 -0.004804059 -0.002324928 -0.004261465 -0.019965390 -0.007027023 0.001472824 0.013566160 0.004366174 -0.009764703 -0.014883129 0.004385357 0.000516480 0.010938849 -0.003468974 0.008027157 0.008242282 -0.001161590 0.001818023 0.003184679 0.001910752 -0.007848091 -0.014749457 0.002215336 0.003091650 0.005986001 -0.005017562 0.005178152 0.009672601 -0.001608819 0.002924954 0.001621516 -0.001234147 -0.001545719 0.002663185 -0.001040293 -0.002905085 0.001369379 -0.001070558 0.002698204 -0.001531612 0.004106556 -0.010212002 0.001250804 0.004136528 0.006815156 -0.007716259 0.008292535 -0.002522981 -0.004676387 -0.001478422 0.005499776 0.002168865 -0.001185976 0.003162919 -0.000395465 -0.005328488 -0.001306001 0.004102223 -0.005682748 0.005271365 0.001126326 0.000164508 -0.002433753 -0.003803774 -0.002275271 -0.003886633 0.000777704 0.001630263 -0.000381113 -0.004234180 0.005410384 -0.001880840 0.000278953 -0.000915530 0.001477197 0.003201202 -0.000866063 0.001881370 0.002976755 0.003259563 0.006561038 0.003603899 0.003159290 -0.000569772 0.007264417 -0.000926040 -0.000103665 -0.002181735 -0.000961573 -0.001710181 -0.001338503 -0.005072850 -0.002463837 -0.001816446 0.003233792 0.000194585 0.003011060 -0.002588248 0.006363796 -0.003869475 0.004664086 -0.003321276 -0.001327809 -0.001567643 0.003502167 0.002419022 -0.004613044 -0.006211643 -0.001590723 -0.002785716 -0.003044792 0.004580890 -0.002764774 0.005548097 0.000035555 0.002469668 -0.004565308 0.000787370 0.002527550 0.003186500 -0.003328980 0.004989374 -0.001424758 -0.002616313 0.019965390 0.004891505 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -715.556523711832 -715.556708229662 -0.000184517830 -715.556707746685 0.000000482977 -715.556749345578 -0.000041598893 -715.556749308662 0.000000036915 -715.556749609202 -0.000000300540 -715.556749681957 -0.000000072755 -715.556749685681 -0.000000003724 -715.556749685850 -0.000000000169 -715.556749685884 -0.000000000034 -715.556749686 10 7.117098745343e+02 -3.882315138077e+03 1.345502318678e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063499. IVT= 166474 IEndB= 166474 NGot= 939524096 MDV= 643857418 LenX= 643857418 LenY= 643808577 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= 24310 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.752130 -13.980644 -9.936237 -9.930304 -9.914766 -9.913509 -9.910784 -9.910124 -9.902295 -9.902265 -9.901000 -9.899744 -9.899722 -9.899560 -9.890677 -9.879216 -9.877847 -0.921984 -0.828139 -0.773372 -0.720145 -0.686340 -0.681592 -0.668823 -0.663304 -0.629284 -0.595193 -0.555109 -0.545877 -0.541062 -0.532458 -0.514371 -0.498679 -0.455174 -0.434459 -0.433405 -0.423850 -0.410352 -0.404070 -0.400085 -0.393747 -0.383216 -0.376931 -0.370737 -0.367990 -0.352996 -0.347003 -0.339931 -0.331493 -0.328581 -0.318338 -0.311898 -0.306779 -0.303524 -0.302603 -0.297178 -0.288998 -0.287287 -0.281880 -0.279595 -0.257905 -0.221069 -0.212871 -0.196712 -0.154435 -0.033387 -0.031676 0.054594 0.085445 0.087035 0.090604 0.092346 0.096782 0.101410 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2.711599 2.550344 2.537557 2.722785 2.571180 2.559121 2.646804 2.696779 2.755614 2.679460 2.742264 2.946864 2.866092 2.680087 2.711614 2.840633 2.848608 2.955537 3.909707 5.084074 57.407765 57.403565 57.406552 57.407540 57.406697 57.410335 57.409849 57.392282 57.387353 57.385847 57.385158 57.389815 57.395386 57.377339 57.381622 80.072419 105.846081 7.117098745343D+02 PT1732.700S 2017-11-17T05:33:44.000+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 39 40 41 42 O N 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 H H H H H H -0.260380 -0.118716 -0.375654 -0.269086 -0.326874 -0.318675 -0.402031 -0.256188 -0.576468 0.516135 -0.692327 -0.689732 -0.420556 -0.421177 -0.231791 -0.231613 -0.249201 0.212959 0.218178 0.202393 0.191129 0.192501 0.205104 0.190010 0.200178 0.229336 0.229159 0.185774 0.188651 0.204981 0.205267 0.210808 0.232126 0.211091 0.212823 0.230955 0.211348 0.238530 0.238403 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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 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1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S 1.13239 0.85938 0.94316 0.91880 0.94343 1.29560 1.17156 0.16446 0.44638 0.39870 1.15938 0.83095 0.82659 0.75609 0.88861 0.90432 1.21844 0.05443 0.04682 0.42530 1.17433 0.81418 0.73258 0.63949 0.79570 0.93453 0.90521 0.03289 0.19103 0.16838 1.17446 0.81411 0.74976 0.59325 0.72508 0.93581 0.91214 0.01484 0.18041 0.14703 1.17437 0.81426 0.73477 0.61442 0.90973 0.82112 0.88787 0.12598 0.08217 0.16349 1.17436 0.81427 0.73458 0.61302 0.87675 0.83993 0.90380 0.15065 0.06266 0.15398 1.17430 0.81419 0.72755 0.61465 0.84165 0.92379 0.89477 0.04481 0.21043 0.15596 1.17443 0.81418 0.74479 0.60265 0.80558 0.91784 0.85454 0.02381 0.16922 0.12760 1.17426 0.81419 0.72022 0.69509 0.85943 0.92056 0.89504 0.08501 0.22138 0.17436 1.17443 0.81397 0.75816 0.39361 0.86899 0.88535 0.81557 -0.07245 -0.16671 0.02494 1.17426 0.81434 0.72722 0.67472 0.89289 0.90321 0.90744 0.17405 0.20333 0.20097 1.17426 0.81434 0.72746 0.67683 0.91622 0.89284 0.89409 0.22130 0.17304 0.18143 1.17440 0.81405 0.75189 0.55040 0.88255 0.89137 0.83647 0.12491 0.14386 0.23932 1.17440 0.81405 0.75188 0.55021 0.88248 0.90267 0.82532 0.12348 0.21251 0.17183 1.17442 0.81415 0.75575 0.51903 0.87873 0.90315 0.82007 0.07524 0.15344 0.13356 1.17442 0.81415 0.75575 0.51900 0.87897 0.89450 0.82855 0.07660 0.07856 0.20713 1.17442 0.81418 0.75454 0.53262 0.89340 0.88366 0.82613 0.16824 0.03112 0.16542 0.51602 0.26706 0.51212 0.27538 0.51396 0.28774 0.51586 0.30171 0.51255 0.29874 0.51798 0.27468 0.51291 0.29828 0.51814 0.27883 0.51182 0.26285 0.51196 0.26252 0.51490 0.30632 0.51485 0.30407 0.51292 0.28643 0.51295 0.28509 0.51244 0.27956 0.50907 0.26550 0.50954 0.28453 0.51229 0.27618 0.50922 0.26534 0.50956 0.28530 0.51637 0.25302 0.51641 0.25318 0.51637 0.26101 0.51637 0.26110 0.51609 0.25742 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O N 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 H H H H H H -0.273840 -0.110940 -0.388322 -0.246880 -0.328167 -0.324000 -0.402096 -0.234635 -0.559540 0.504139 -0.672432 -0.671799 -0.409216 -0.408839 -0.227545 -0.227632 -0.243724 0.216914 0.212506 0.198297 0.182431 0.188705 0.207342 0.188805 0.203031 0.225332 0.225524 0.178782 0.181080 0.200655 0.201956 0.207993 0.225424 0.205932 0.211529 0.225443 0.205139 0.230609 0.230405 0.222620 0.222522 0.226489 0.00000 -3.17577470e-01 2.39972011e-01 1.75334968e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8072 0.6099 0.4457 1.1055 -99.1367 -100.2269 -106.0850 -1.4472 0.2885 -3.1562 2.6795 1.5893 -4.2688 -1.4472 0.2885 -3.1562 44.9859 -3.4970 12.0917 30.3821 -26.6776 -52.5263 22.5801 -0.1416 2.1464 -12.6140 -12661.1406 -919.3381 -454.9038 -82.0677 -197.9814 10.4172 43.7541 -17.2317 50.0925 -2237.6064 -2297.6303 -232.3171 -61.3791 3.5397 17.9598 0 -715.5567497 8.87E-9 3.356E-5 1.9921418,1.1815898,-3.1737317,-1.0759831,0.2145096,-2.3465676 C01 [X(C15H25N1O1)] -0.3175775 0.239972 0.175335 @ 0.000005949 -0.000069481 -0.000055218 0.000087929 -0.000043478 0.000019796 -0.000045377 -0.000051927 0.000015786 -0.000008805 0.000040582 0.000019012 -0.000063217 0.000130994 -0.000036222 -0.000106908 -0.000071950 -0.000004273 0.000116981 0.000043913 0.000050507 -0.000019672 0.000022856 0.000033742 -0.000123547 -0.000031755 -0.000051309 0.000039882 -0.000005662 0.000000151 0.000018099 0.000010935 -0.000005119 0.000062789 0.000026388 -0.000029223 0.000010934 0.000010181 -0.000013736 0.000005979 -0.000027653 0.000001692 -0.000000167 0.000009774 -0.000004517 -0.000002458 0.000018603 -0.000008157 -0.000019993 0.000009650 0.000005170 -0.000064905 -0.000070428 0.000010464 0.000010526 0.000021822 0.000019582 0.000018119 0.000006431 0.000003245 -0.000025840 0.000001219 -0.000009174 0.000000337 -0.000005631 0.000017907 0.000003403 -0.000018422 0.000010048 0.000038207 0.000038702 0.000056814 0.000016151 0.000013891 -0.000027742 -0.000021851 -0.000004211 0.000003368 -0.000023548 0.000007559 -0.000002930 -0.000004209 -0.000003131 0.000011481 0.000002277 0.000004451 -0.000001109 0.000017217 0.000009757 0.000001650 0.000019855 -0.000000367 -0.000003045 -0.000017153 -0.000013119 0.000005079 0.000021703 -0.000018234 -0.000000386 -0.000007642 -0.000012018 0.000004014 0.000059939 0.000009563 -0.000016513 0.000005644 0.000019959 -0.000008811 -0.000010003 -0.000025226 -0.000001800 0.000000435 -0.000002486 0.000002542 -0.000008180 0.000012143 0.000001551 0.000003585 0.000000410 -0.000005202 -0.000000273 0.000003952 -0.000004359 0.000007809 0.000001444 -0.000004755 210.1665999999999 AuxInfo=1/0/N:11,12,5,6,17,15,16,7,13,14,9,3,8,4,10,2,1/E:(1,2)(3,4)(6,7)(9,10)/CRV:5.3,6.3,7.3,9.3,10.3,15.3/rA:42ONCCCCCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s1s3;s2;s2;;s1s7;s7;s9;s5;s6;s10;s10;s13;s14;s15s16;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000213371 EM64L-G09RevD.01 17-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C15H25NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 210.1665999999999 0 1 AuxInfo=1/0/N:11,12,5,6,17,15,16,7,13,14,9,3,8,4,10,2,1/E:(1,2)(3,4)(6,7)(9,10)/CRV:5.3,6.3,7.3,9.3,10.3,15.3/rA:42ONCCCCCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s1s3;s2;s2;;s1s7;s7;s9;s5;s6;s10;s10;s13;s14;s15s16;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31126.inp" -scrdir="/scratch/" chk=000213371-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 000213371 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 16 14 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000198 0.000055 0.088203 0.026702 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.526989e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1109.5461885300 220 508 220 65 65 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 42 42 42 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.1665999999999 AuxInfo=1/0/N:11,12,5,6,17,15,16,7,13,14,9,3,8,4,10,2,1/E:(1,2)(3,4)(6,7)(9,10)/CRV:5.3,6.3,7.3,9.3,10.3,15.3/rA:42ONCCCCCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s1s3;s2;s2;;s1s7;s7;s9;s5;s6;s10;s10;s13;s14;s15s16;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.745396 0.000000 2.418593 1.485629 0.000000 1.468613 2.487793 1.535248 0.000000 4.454630 1.487589 2.472510 3.253338 0.000000 4.837972 1.486251 2.486200 3.723866 2.485894 0.000000 2.423059 6.161194 4.832323 3.764092 6.782662 7.232669 0.000000 1.465461 4.924009 3.758869 2.441551 5.552829 6.090683 1.531778 0.000000 3.823177 7.471044 6.233290 4.997255 8.051446 8.592809 1.554342 2.559015 0.000000 4.975978 8.712084 7.380788 6.290614 9.290138 9.769949 2.553007 3.913157 1.521996 0.000000 5.672780 2.527907 3.804541 4.323886 1.540921 3.177810 7.941865 6.586180 9.081077 10.413110 0.000000 5.122273 2.520933 3.162648 4.084381 3.815310 1.540787 7.358430 6.229681 8.629437 9.810952 4.307081 0.000000 5.711217 9.407151 8.043580 7.042251 10.148416 10.321862 3.397778 4.755601 2.558765 1.419020 11.303647 10.190753 0.000000 5.707515 9.397239 8.063078 7.033372 9.794944 10.523032 3.393883 4.742467 2.556928 1.418976 10.942195 10.734916 2.436984 0.000000 6.926413 10.625622 9.218902 8.311106 11.343985 11.500791 4.628834 6.068312 3.861021 2.464562 12.556673 11.391934 1.413329 2.819780 0.000000 6.923206 10.616663 9.235805 8.303412 11.027911 11.681975 4.625846 6.057864 3.859714 2.464502 12.231293 11.882286 2.819883 1.413169 2.443256 0.000000 7.463910 11.185988 9.766519 8.879565 11.752106 12.138833 5.139147 6.628845 4.374573 2.853124 12.989139 12.188941 2.450422 2.450292 1.414292 1.414331 0.000000 2.665700 2.129729 1.104091 2.152144 3.376571 2.515574 4.918537 4.017024 6.351585 7.405630 4.641428 2.767283 7.883554 8.197253 9.020009 9.295978 9.674035 0.000000 2.587760 2.171115 1.114940 2.170550 2.600225 3.083188 4.844282 3.994768 6.315267 7.333320 4.113012 4.024834 8.066618 7.844961 9.149136 8.953651 9.557261 1.778206 0.000000 2.133687 2.770347 2.179005 1.111355 3.773587 3.808859 4.104368 2.700048 5.159327 6.525724 4.576130 3.775609 7.154523 7.433605 8.484457 8.721537 9.194012 2.467623 3.092124 0.000000 2.126577 2.729557 2.194580 1.113372 2.994293 4.164924 4.115024 2.725827 5.191126 6.542002 3.890069 4.741933 7.464215 7.143557 8.740752 8.467704 9.192012 3.089024 2.578185 1.799378 0.000000 5.009624 2.163848 2.939682 4.006633 1.120229 2.693752 7.315142 6.231514 8.668651 9.804714 2.189719 4.204434 10.651271 10.225752 11.772393 11.387671 12.116606 3.708689 2.715025 4.650642 3.845631 0.000000 3.944131 2.104860 2.513054 2.878129 1.106323 3.401150 6.114178 4.911293 7.319524 8.551759 2.163264 4.614192 9.510624 8.963861 10.697004 10.212515 11.020592 3.584622 2.444498 3.588638 2.330144 1.780816 0.000000 5.033337 2.164299 2.701855 4.165979 2.945946 1.119990 7.376945 6.408970 8.827298 9.883386 3.886981 2.189445 10.395588 10.573968 11.488496 11.650405 12.080018 2.544496 2.960232 4.439988 4.689345 2.745460 3.795683 0.000000 5.769489 2.105399 3.403765 4.547590 2.543586 1.105334 8.184171 6.972855 9.510988 10.732638 2.729613 2.161474 11.338075 11.452030 12.535810 12.639070 13.148134 3.594821 3.907912 4.609257 4.789622 2.662505 3.617344 1.781769 0.000000 2.636669 6.272795 4.876247 4.020872 7.075900 7.159915 1.106048 2.162288 2.192913 2.801493 8.304748 7.140231 3.188360 3.807563 4.359659 4.832035 5.064913 4.712988 4.930083 4.267567 4.623689 7.549027 6.545946 7.217022 8.181927 0.000000 2.650060 6.281239 4.917208 4.030922 6.722792 7.387419 1.106070 2.163089 2.192728 2.789230 7.965595 7.716222 3.793077 3.172879 4.813474 4.340165 5.044186 5.102670 4.677105 4.623589 4.261834 7.124618 5.977462 7.417903 8.314924 1.775357 0.000000 2.124087 5.095244 4.113370 2.702570 5.457070 6.416588 2.189675 1.115123 2.822700 4.229920 6.357497 6.714581 5.291198 4.839452 6.582801 6.224416 6.984676 4.622485 4.278332 3.050925 2.509214 6.187624 4.661286 6.812267 7.182588 3.096449 2.524438 0.000000 2.122926 5.099871 4.081125 2.701165 5.906028 6.166128 2.189904 1.115004 2.811342 4.230198 6.793972 6.049332 4.863074 5.276791 6.248652 6.576460 6.995059 4.201015 4.575403 2.479881 3.100136 6.693949 5.392258 6.608447 7.041476 2.533372 3.097372 1.800047 0.000000 4.118599 7.591913 6.459385 5.129676 7.997082 8.833905 2.181055 2.773957 1.108255 2.166949 8.926590 8.987551 3.415816 2.705710 4.598878 4.097667 4.875306 6.754683 6.509329 5.344842 5.082704 8.651977 7.166110 9.134061 9.674149 3.098473 2.542517 2.577502 3.119970 0.000000 4.117733 7.596348 6.437113 5.133857 8.308383 8.654364 2.181364 2.785271 1.108162 2.167689 9.245326 8.507891 2.708931 3.415569 4.101052 4.599661 4.877584 6.471809 6.700035 5.054223 5.404244 9.014887 7.659324 8.978945 9.571156 2.533475 3.098621 3.155568 2.577237 1.779814 0.000000 6.376245 2.839378 4.280651 5.002718 2.206742 2.942733 8.720920 7.367571 9.904183 11.231667 1.105045 3.984463 12.043364 11.825292 13.297311 13.099452 13.792577 4.927976 4.665260 5.132471 4.749412 2.572330 3.100777 3.663200 2.156941 8.982394 8.789635 7.247088 7.494614 9.824587 10.011783 0.000000 5.538086 2.777073 3.965826 4.121660 2.182397 3.594848 7.699135 6.253692 8.708785 10.113529 1.103999 4.415014 11.005162 10.706979 12.310509 12.043832 12.792801 4.803597 4.471736 4.172746 3.601601 3.107081 2.509113 4.487340 3.272879 8.115137 7.842021 5.961724 6.329260 8.507789 8.776923 1.785789 0.000000 6.333432 3.476970 4.610515 5.074134 2.188078 4.151534 8.507696 7.195940 9.611055 10.917852 1.106248 5.374129 11.897134 11.327187 13.123713 12.607816 13.456262 5.525628 4.715870 5.447216 4.476517 2.511583 2.496639 4.713861 3.642314 8.959846 8.425478 6.837677 7.504845 9.358388 9.857171 1.783924 1.797168 0.000000 4.504419 2.819304 2.910013 3.706304 4.269969 2.204329 6.593738 5.586970 7.864106 8.977124 5.011114 1.105220 9.262914 9.953671 10.436797 11.055837 11.280829 2.200567 3.799402 3.354207 4.565461 4.678005 4.881762 2.576506 3.097753 6.262903 7.007831 6.219252 5.369106 8.324782 7.716216 4.868905 5.054713 6.072745 0.000000 5.351342 2.776287 3.587262 4.168118 3.983528 2.181636 7.529945 6.272981 8.674828 9.951744 4.154948 1.103991 10.361738 10.921376 11.628701 12.131134 12.460411 3.385536 4.576518 3.635828 4.696650 4.595775 4.733902 3.105978 2.499057 7.400713 7.984417 6.664646 5.954709 8.961149 8.457400 3.832721 4.011236 5.254901 1.786440 0.000000 6.122020 3.472808 4.134398 5.157228 4.630829 2.189472 8.319936 7.260004 9.610081 10.739594 5.019202 1.106255 11.042214 11.679041 12.201961 12.782433 13.028742 3.632359 4.882730 4.858844 5.829767 4.844066 5.526641 2.506577 2.504564 8.018811 8.666861 7.789828 7.066871 10.018869 9.472486 4.493604 5.226112 6.041601 1.784916 1.797295 0.000000 5.569906 9.136457 7.814988 6.814619 10.007947 9.965356 3.471088 4.635254 2.760329 2.177968 11.122128 9.681194 1.097517 3.432641 2.177231 3.917388 3.442633 7.556146 7.974373 6.773330 7.339877 10.562169 9.459055 10.085648 10.992638 3.061270 4.123076 5.307298 4.512910 3.741416 2.505338 11.795874 10.780236 11.798208 8.718776 9.812184 10.497955 0.000000 5.562939 9.118072 7.850491 6.798068 9.359429 10.333122 3.464094 4.611030 2.757144 2.177818 10.458275 10.677259 3.432573 1.097503 3.917271 2.177070 3.442511 8.128801 7.570030 7.288831 6.747435 9.784279 8.454481 10.410513 11.200871 4.133503 3.050103 4.473713 5.276055 2.500946 3.739592 11.395921 10.231223 10.752518 9.982828 10.839303 11.660859 4.340718 0.000000 7.630359 11.256517 9.849347 8.996841 12.069150 12.036710 5.435643 6.830036 4.735265 3.453955 13.290966 11.817667 2.177821 3.915902 1.096140 3.438149 2.179708 9.545944 9.828241 9.095109 9.513548 12.493110 11.485889 12.003637 13.095409 5.003124 5.704879 7.438025 6.902075 5.548310 4.803040 13.979316 13.042828 13.912003 10.816259 12.068205 12.568675 2.503724 5.013392 0.000000 7.625342 11.241643 9.877639 8.984368 11.536449 12.343355 5.431266 6.813686 4.733516 3.453982 12.739972 12.647647 3.916019 2.177839 3.438072 1.096153 2.179622 10.005986 9.502743 9.485819 9.063796 11.841940 10.672795 12.278255 13.270966 5.723330 4.983980 6.867442 7.424278 4.799114 5.548695 13.643147 12.592332 13.035884 11.860135 12.918275 13.556347 5.013522 2.503790 4.346275 0.000000 8.481498 12.181097 10.744406 9.913161 12.741908 13.100953 6.195524 7.698749 5.470369 3.948961 14.007766 13.153405 3.444523 3.444429 2.182395 2.182498 1.095838 10.621392 10.493609 10.245845 10.239397 13.062466 12.014860 12.992714 14.120198 6.068528 6.046776 8.061193 8.073574 5.951460 5.953929 14.805300 13.840853 14.463077 12.228193 13.461120 13.964138 4.348458 4.348391 2.514189 2.514138 0.000000 C15H25NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.1665999999999 AuxInfo=1/0/N:11,12,5,6,17,15,16,7,13,14,9,3,8,4,10,2,1/E:(1,2)(3,4)(6,7)(9,10)/CRV:5.3,6.3,7.3,9.3,10.3,15.3/rA:42ONCCCCCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s1s3;s2;s2;;s1s7;s7;s9;s5;s6;s10;s10;s13;s14;s15s16;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2988874 0.1040458 0.1002222 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= 57723 LenC2= 9240 LenP2D= 28736. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 1.14D-03 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 206 207 207 208 208 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -715.221150814012 -715.338090174978 -0.116939360966 -715.550379352318 -0.212289177340 -715.551208493342 -0.000829141024 -715.556719181592 -0.005510688251 -715.556808781777 -0.000089600185 -715.556816662998 -0.000007881221 -715.556763239034 0.000053423964 -715.556763269794 -0.000000030760 -715.556763397941 -0.000000128147 -715.556763467871 -0.000000069930 -715.556763471526 -0.000000003655 -715.556763471641 -0.000000000116 -715.556763471657 -0.000000000015 -715.556763472 14 7.117098395195e+02 -3.882315128646e+03 1.345502337125e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=301063871. IVT= 166846 IEndB= 166846 NGot= 939524096 MDV= 643857046 LenX= 643857046 LenY= 643808205 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= 24310 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 939523452 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=300909311. 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.01D-14 1.00D-09 XBig12= 2.32D+02 8.03D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.01D-14 1.00D-09 XBig12= 5.47D+01 2.13D+00. 126 vectors produced by pass 2 Test12= 1.01D-14 1.00D-09 XBig12= 1.72D-01 5.17D-02. 126 vectors produced by pass 3 Test12= 1.01D-14 1.00D-09 XBig12= 2.36D-05 7.29D-04. 55 vectors produced by pass 4 Test12= 1.01D-14 1.00D-09 XBig12= 7.26D-09 9.87D-06. 3 vectors produced by pass 5 Test12= 1.01D-14 1.00D-09 XBig12= 4.66D-13 8.32D-08. 1 vectors produced by pass 6 Test12= 1.01D-14 1.00D-09 XBig12= 2.85D-16 2.20D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 563 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 173.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 222.795 -6.775 166.829 19.598 6.685 130.587 306.559 -14.166 299.566 46.157 19.974 224.581 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2342.100S 2017-11-17T05:43:36.000+01:00 -18.75212 -13.98063 -9.93623 -9.93030 -9.91476 -9.91351 -9.91079 -9.91011 -9.90230 -9.90227 -9.90101 -9.89975 -9.89973 -9.89956 -9.89067 -9.87922 -9.87785 -0.92198 -0.82813 -0.77338 -0.72015 -0.68634 -0.68159 -0.66883 -0.66330 -0.62928 -0.59519 -0.55511 -0.54588 -0.54107 -0.53246 -0.51437 -0.49868 -0.45518 -0.43446 -0.43340 -0.42385 -0.41035 -0.40407 -0.40009 -0.39375 -0.38322 -0.37693 -0.37073 -0.36799 -0.35299 -0.34700 -0.33993 -0.33150 -0.32858 -0.31834 -0.31190 -0.30678 -0.30353 -0.30260 -0.29718 -0.28900 -0.28729 -0.28188 -0.27960 -0.25790 -0.22107 -0.21287 -0.19670 -0.15443 -0.03339 -0.03167 0.05461 0.08545 0.08704 0.09060 0.09233 0.09678 0.10141 0.10821 0.12207 0.12401 0.12513 0.13061 0.13541 0.13962 0.14103 0.14492 0.14821 0.15337 0.15786 0.16223 0.16769 0.17259 0.17606 0.17922 0.18319 0.18752 0.19022 0.19318 0.19475 0.20176 0.20330 0.21144 0.21514 0.21953 0.22612 0.23298 0.24055 0.24378 0.25124 0.26716 0.26769 0.27294 0.27909 0.28268 0.28885 0.29308 0.30529 0.30700 0.30807 0.31941 0.32351 0.32784 0.32989 0.34328 0.35053 0.35674 0.36407 0.37022 0.37471 0.37816 0.38867 0.39986 0.40281 0.40871 0.40978 0.41098 0.42463 0.43745 0.43906 0.44952 0.45688 0.45837 0.46897 0.48169 0.49140 0.49800 0.49997 0.51624 0.53345 0.54256 0.57769 0.58758 0.61394 0.61905 0.63848 0.65712 0.66845 0.72446 0.75021 0.76045 0.78980 0.81744 0.85459 0.86693 0.87540 0.89071 0.90862 0.91130 0.91858 0.92313 0.93229 0.94084 0.95162 0.97024 0.97251 0.99239 1.00772 1.01564 1.04289 1.05089 1.05462 1.07089 1.07839 1.07953 1.09201 1.10607 1.11249 1.11310 1.12358 1.13313 1.15903 1.15997 1.19116 1.19651 1.21447 1.22214 1.24176 1.26606 1.29995 1.32199 1.36830 1.38253 1.43427 1.49880 1.51501 1.77104 22.32759 22.49728 22.51075 22.54063 22.55755 22.55870 22.56090 22.61971 22.63653 22.64725 22.65076 22.67053 22.67870 22.67972 22.78099 31.54344 41.54927 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O N 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 H H H H H H -0.273891 -0.110832 -0.388307 -0.246941 -0.328233 -0.324101 -0.402179 -0.234440 -0.559384 0.504095 -0.672320 -0.671889 -0.409197 -0.408928 -0.227551 -0.227652 -0.243690 0.216909 0.212518 0.198318 0.182421 0.188729 0.207318 0.188824 0.203045 0.225339 0.225529 0.178752 0.181050 0.200606 0.201924 0.207984 0.225386 0.205918 0.211567 0.225451 0.205160 0.230632 0.230413 0.222628 0.222538 0.226480 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O N C C C C C C C C C C C C C C C -0.273891 -0.110832 0.041120 0.133799 0.067814 0.067768 0.048689 0.125363 -0.156854 0.504095 -0.033032 -0.029711 -0.178566 -0.178515 -0.004924 -0.005114 -0.017210 0.00000 3.18274023e-01 -1.95319150e-01 2.23216027e-01 2.22794707e+02 -6.77536595e+00 1.66829395e+02 1.95975320e+01 6.68491624e+00 1.30587277e+02 -11.5845 -6.0148 -0.0007 -0.0005 0.0005 2.6215 9.0278 19.2009 29.8835 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 6.2983 18.9509 29.4825 31.2274 58.7181 62.1989 78.3130 86.0897 103.4885 120.6201 130.3808 165.0683 173.9209 219.8947 225.3057 271.5566 292.3262 310.9097 334.2439 358.9827 399.5743 403.2226 438.0287 468.1484 492.9839 528.5231 581.9432 617.7642 704.6773 744.5417 760.3002 764.0673 792.8832 794.6010 804.5776 809.5872 850.9689 861.4589 913.2445 915.2279 927.0306 974.4358 987.6100 989.9032 992.2511 1025.7970 1032.4460 1040.9718 1041.2897 1064.3557 1065.3629 1075.6469 1080.0530 1084.4344 1100.4824 1101.7873 1124.1639 1155.3513 1170.9802 1172.2741 1186.4736 1207.2584 1216.3957 1232.1555 1255.5388 1257.9770 1272.4324 1277.5913 1288.2107 1288.8295 1318.6686 1327.2146 1333.7990 1359.9406 1364.1105 1372.4020 1382.5500 1385.0626 1386.7314 1406.9289 1440.0820 1460.8888 1462.4904 1468.9788 1470.3987 1473.3355 1478.8140 1482.9838 1484.2470 1486.0663 1488.5164 1491.5193 1494.5494 1593.3414 1614.6300 2849.1690 2858.6180 2898.4694 2912.8302 2925.4906 2944.1108 2974.1949 2981.0487 2981.9117 2983.4773 3003.6311 3019.8070 3023.7650 3032.4163 3058.1148 3068.7850 3074.9069 3076.3565 3090.4382 3090.8384 3113.5118 3113.9413 3130.5276 3142.0847 3161.2175 3.6229 3.7085 3.3407 4.1909 2.9056 3.0564 2.0084 2.0917 2.6084 2.6822 2.9146 2.4316 2.0012 1.3091 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