Gaussian 09 GINC-KIMIK2025 CBGUSER 000091895 EM64L-G09RevD.01 18-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 186.14519999999993 0 1 AuxInfo=1/0/N:12,13,7,6,14,9,4,5,15,11,8,10,3,2,1/E:(1,2)/CRV:6.3,9.2,12.3,14.1/rA:38ON1CCCCCCC3C3CCCCC2HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s3;s1s5;s6;s9;s1;s10;s10;s11;s2s14;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s9;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23747.inp" -scrdir="/scratch/" chk=000091895.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000091895 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 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 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 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 (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 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 14 8 11 15 4 5 7 16 6 17 18 8 19 20 9 21 22 23 24 25 26 27 10 28 12 13 14 29 30 31 32 33 34 35 36 15 37 38 1.4225 1.4208 1.1603 1.5466 1.5401 1.5339 1.097 1.5356 1.098 1.0982 1.525 1.0979 1.0957 1.5033 1.0958 1.0952 1.0952 1.0957 1.0939 1.0946 1.0961 1.3465 1.0895 1.5022 1.5063 1.5222 1.097 1.0962 1.0949 1.0947 1.0946 1.096 1.092 1.0949 1.4705 1.0963 1.0952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 4 4 4 5 5 7 3 3 3 6 6 17 3 3 3 8 8 19 4 4 4 9 9 21 3 3 3 23 23 24 1 1 1 5 5 26 6 6 10 9 9 12 1 1 1 14 14 29 10 10 10 31 31 32 10 10 10 34 34 35 11 11 11 15 15 37 1 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 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 11 5 7 16 7 16 16 6 17 18 17 18 18 8 19 20 19 20 20 9 21 22 21 22 22 23 24 25 24 25 25 5 26 27 26 27 27 10 28 28 12 13 13 14 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 15 37 38 37 38 38 111.4964 111.5919 108.8295 108.7763 111.473 108.6924 107.3524 115.6686 109.1312 108.8915 108.0517 108.5067 106.179 113.8804 110.146 110.5486 109.2116 107.2243 105.4516 112.7436 110.5396 109.0682 108.5733 111.328 104.2585 111.2759 110.7739 111.4931 107.9508 108.3079 106.859 108.6633 108.6314 109.6776 110.7348 110.038 109.0728 128.3992 114.4906 117.1094 125.601 120.2374 114.1613 109.6169 109.5468 109.5301 110.1613 109.327 108.6403 111.5002 110.4139 110.4964 107.8055 107.7849 108.734 109.8304 114.463 109.9849 106.006 108.026 108.2832 111.4609 109.4592 109.6637 108.6192 109.9051 107.6465 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A68 A69 2 2 15 15 14 14 3 3 -1 -2 180.0875 estimate D2E/DX2|estimate D2E/DX2 179.9524 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 11 11 11 8 8 8 5 5 5 7 7 7 16 16 16 4 4 4 7 7 7 16 16 16 4 4 4 5 5 5 16 16 16 3 3 3 17 17 17 18 18 18 3 3 3 19 19 19 20 20 20 4 4 21 21 22 22 6 6 28 28 9 9 9 13 13 13 9 9 9 12 12 12 1 1 1 29 29 29 30 30 30 1 1 1 1 1 1 3 3 3 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 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 8 8 8 11 11 11 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 5 26 27 14 29 30 6 17 18 6 17 18 6 17 18 8 19 20 8 19 20 8 19 20 23 24 25 23 24 25 23 24 25 9 21 22 9 21 22 9 21 22 1 26 27 1 26 27 1 26 27 10 28 10 28 10 28 12 13 12 13 31 32 33 31 32 33 34 35 36 34 35 36 15 37 38 15 37 38 15 37 38 -179.9991 59.4544 -59.6757 179.9985 -59.016 60.0497 58.7283 -63.3187 -178.8135 -177.8425 60.1104 -55.3844 -61.1788 176.7742 61.2794 -176.8954 60.0295 -56.1119 61.1882 -61.8868 -178.0282 -56.9389 179.986 63.8447 -68.0473 52.049 170.9134 55.4528 175.5491 -65.5865 174.382 -65.5217 53.3427 57.4312 -64.2964 -178.3629 -179.9482 58.3243 -55.7423 -65.231 173.0414 58.9749 178.8506 -61.9119 58.7508 -57.5661 61.6713 -177.666 56.2256 175.463 -63.8743 95.5431 -84.1135 -141.6235 38.72 -27.4104 152.933 -179.9969 0.2217 -0.348 179.8706 -0.9049 -120.7253 118.9446 178.8881 59.0677 -61.2624 -133.8333 -14.7493 107.4042 46.3615 165.4455 -72.401 60.7047 -59.477 -177.3602 -59.9085 179.9099 62.0266 -179.2225 60.5958 -57.2874 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 198 228 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= 9316 NPrTT= 46137 LenC2= 8118 LenP2D= 25847. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 1.93D-03 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00104 0.00197 0.00264 0.00295 0.00322 0.00391 0.00449 0.00657 0.00727 0.01202 0.01312 0.01399 0.01582 0.02923 0.03332 0.03480 0.03507 0.03999 0.04693 0.04736 0.04864 0.05073 0.05157 0.05353 0.05412 0.05444 0.05469 0.05531 0.05798 0.05999 0.06158 0.06894 0.07061 0.07208 0.07291 0.07653 0.08370 0.08612 0.08852 0.09583 0.11000 0.11068 0.12297 0.12581 0.12982 0.13546 0.13576 0.15544 0.15974 0.15991 0.15999 0.16000 0.16004 0.16006 0.16016 0.16021 0.16101 0.16132 0.16285 0.17064 0.18508 0.20715 0.21893 0.22015 0.22088 0.22343 0.23136 0.24021 0.25230 0.25445 0.27955 0.28545 0.28922 0.29439 0.29816 0.30212 0.30560 0.31508 0.32176 0.32472 0.33746 0.33908 0.33922 0.33938 0.33985 0.34049 0.34088 0.34099 0.34128 0.34148 0.34162 0.34189 0.34211 0.34223 0.34261 0.34268 0.34279 0.34294 0.34369 0.34514 0.34665 0.34784 0.35718 0.36716 0.40822 0.42062 0.57339 1.22008 RFO step: Lambda=-8.47308886D-08. 1 2 3 0.00154733 0.00000207 0.00000000 0.00000168 0.00000001 0.00000001 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 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 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 2.78447 2.75534 2.25421 2.93643 2.93286 2.92739 2.09948 2.94524 2.09946 2.09536 2.89512 2.09383 2.09069 2.86822 2.09377 2.09011 2.09286 2.08998 2.08919 2.09996 2.10657 2.58025 2.08172 2.87503 2.87085 2.91291 2.10083 2.10314 2.08640 2.09488 2.09510 2.09466 2.08248 2.09451 2.78438 2.08924 2.09106 1.97138 1.94234 1.91253 1.88096 1.95313 1.88786 1.88452 2.02477 1.89591 1.88779 1.89767 1.88788 1.86347 1.98711 1.91527 1.92134 1.90145 1.87029 1.86395 1.98503 1.90560 1.88495 1.90285 1.93110 1.84930 1.93306 1.93203 1.95975 1.87998 1.88135 1.87457 1.86999 1.90668 1.91577 1.95092 1.93178 1.88861 2.22842 2.01280 2.04193 2.11068 2.17341 1.99910 1.86709 1.93789 1.93308 1.93201 1.90281 1.89098 1.95187 1.93794 1.93904 1.88535 1.88726 1.85878 1.92922 1.97434 1.93108 1.88074 1.85856 1.88533 1.97165 1.89520 1.91429 1.90225 1.89817 1.88013 3.15044 3.15212 3.10584 0.98942 -1.07879 -3.03992 -0.93012 1.17163 1.05958 -1.08344 -3.09984 -3.05410 1.08607 -0.93034 -1.00760 3.13256 1.11616 -3.11090 1.03606 -1.01055 1.02589 -1.11033 3.12623 -1.04787 3.09910 1.05248 -1.16477 0.91930 3.01417 0.99843 3.08250 -1.10581 3.07416 -1.12496 0.96991 1.00176 -1.12763 -3.13088 -3.13932 1.01446 -0.98878 -1.12195 3.03184 1.02859 2.98783 -1.20708 0.89952 -1.15155 0.93672 3.04332 0.85903 2.94730 -1.22929 1.76225 -1.37006 -2.39002 0.76085 -0.36287 2.78799 -3.13708 0.00428 -0.00490 3.13646 0.00156 -2.10580 2.11213 -3.13982 1.03600 -1.02925 -2.09458 0.01617 2.13419 1.04679 -3.12565 -1.00762 1.20161 -0.91067 -2.96101 -0.91192 -3.02420 1.20865 -2.99039 1.18052 -0.86983 0.00012 0.00003 -0.00009 -0.00002 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00005 -0.00001 -0.00002 0.00001 0.00003 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00002 0.00001 0.00001 0.00001 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 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-0.00002 -0.00005 -0.00002 0.00003 -0.00005 -0.00006 0.00009 -0.00001 0.00009 -0.00005 -0.00004 0.00015 0.00001 -0.00005 -0.00005 -0.00004 0.00000 -0.00006 0.00004 0.00000 -0.00001 0.00004 -0.00011 0.00012 0.00097 0.00100 0.00107 -0.00207 -0.00209 -0.00212 0.00089 0.00090 0.00085 0.00100 0.00101 0.00096 0.00089 0.00090 0.00085 0.00072 0.00072 0.00077 0.00079 0.00078 0.00084 0.00063 0.00062 0.00068 0.00000 -0.00003 -0.00002 -0.00004 -0.00007 -0.00006 0.00016 0.00014 0.00014 -0.00058 -0.00060 -0.00054 -0.00057 -0.00059 -0.00054 -0.00056 -0.00058 -0.00053 0.00133 0.00119 0.00144 0.00144 0.00130 0.00155 0.00131 0.00117 0.00143 0.00137 0.00144 0.00135 0.00142 0.00136 0.00143 -0.00014 -0.00014 -0.00022 -0.00021 0.00252 0.00261 0.00266 0.00252 0.00261 0.00266 0.00131 0.00133 0.00140 0.00132 0.00133 0.00140 0.00004 0.00009 0.00006 0.00007 0.00011 0.00008 0.00008 0.00013 0.00010 2.78477 2.75534 2.25412 2.93642 2.93294 2.92732 2.09945 2.94528 2.09942 2.09532 2.89501 2.09380 2.09062 2.86813 2.09373 2.09006 2.09283 2.08994 2.08914 2.09987 2.10648 2.58028 2.08165 2.87509 2.87062 2.91288 2.10078 2.10310 2.08634 2.09488 2.09508 2.09461 2.08244 2.09452 2.78435 2.08919 2.09104 1.97115 1.94227 1.91241 1.88088 1.95333 1.88793 1.88452 2.02479 1.89592 1.88779 1.89764 1.88784 1.86350 1.98738 1.91531 1.92125 1.90129 1.87023 1.86393 1.98507 1.90555 1.88493 1.90287 1.93112 1.84929 1.93307 1.93203 1.95981 1.87995 1.88133 1.87454 1.86999 1.90655 1.91560 1.95095 1.93195 1.88870 2.22842 2.01285 2.04187 2.11052 2.17361 1.99906 1.86723 1.93782 1.93306 1.93196 1.90279 1.89101 1.95182 1.93787 1.93913 1.88534 1.88735 1.85873 1.92918 1.97449 1.93109 1.88069 1.85851 1.88529 1.97165 1.89513 1.91433 1.90225 1.89816 1.88016 3.15033 3.15224 3.10681 0.99043 -1.07772 -3.04199 -0.93221 1.16952 1.06047 -1.08254 -3.09899 -3.05310 1.08708 -0.92937 -1.00671 3.13346 1.11701 -3.11018 1.03678 -1.00978 1.02668 -1.10955 3.12707 -1.04724 3.09972 1.05316 -1.16477 0.91927 3.01415 0.99839 3.08243 -1.10587 3.07432 -1.12482 0.97006 1.00119 -1.12823 -3.13142 -3.13989 1.01387 -0.98932 -1.12251 3.03126 1.02806 2.98916 -1.20589 0.90096 -1.15011 0.93802 3.04488 0.86034 2.94847 -1.22786 1.76362 -1.36862 -2.38867 0.76227 -0.36152 2.78942 -3.13723 0.00413 -0.00511 3.13625 0.00408 -2.10319 2.11478 -3.13731 1.03861 -1.02660 -2.09326 0.01750 2.13559 1.04811 -3.12432 -1.00622 1.20165 -0.91058 -2.96095 -0.91185 -3.02408 1.20873 -2.99031 1.18064 -0.86973 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000115 0.000015 0.006323 0.001547 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.490243e-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 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 14 8 11 15 4 5 7 16 6 17 18 8 19 20 9 21 22 23 24 25 26 27 10 28 12 13 14 29 30 31 32 33 34 35 36 15 37 38 1.4735 1.4581 1.1929 1.5539 1.552 1.5491 1.111 1.5586 1.111 1.1088 1.532 1.108 1.1063 1.5178 1.108 1.106 1.1075 1.106 1.1056 1.1113 1.1147 1.3654 1.1016 1.5214 1.5192 1.5414 1.1117 1.1129 1.1041 1.1086 1.1087 1.1084 1.102 1.1084 1.4734 1.1056 1.1065 -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 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 8 4 4 4 5 5 7 3 3 3 6 6 17 3 3 3 8 8 19 4 4 4 9 9 21 3 3 3 23 23 24 1 1 1 5 5 26 6 6 10 9 9 12 1 1 1 14 14 29 10 10 10 31 31 32 10 10 10 34 34 35 11 11 11 15 15 37 1 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 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 11 5 7 16 7 16 16 6 17 18 17 18 18 8 19 20 19 20 20 9 21 22 21 22 22 23 24 25 24 25 25 5 26 27 26 27 27 10 28 28 12 13 13 14 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 15 37 38 37 38 38 112.9515 111.2878 109.5801 107.771 111.9063 108.1662 107.9752 116.011 108.6276 108.1624 108.7285 108.1676 106.7688 113.8531 109.7371 110.0845 108.9449 107.1594 106.7963 113.7337 109.1827 107.9999 109.0254 110.6441 105.957 110.7563 110.6969 112.2856 107.7147 107.7936 107.405 107.1428 109.2446 109.7655 111.7793 110.683 108.2092 127.6789 115.325 116.9941 120.9329 124.5271 114.54 106.9765 111.033 110.7572 110.6961 109.0232 108.3454 111.8339 111.0356 111.0988 108.0228 108.1321 106.5005 110.5362 113.1212 110.6426 107.7582 106.4877 108.0214 112.9673 108.5868 109.6807 108.9911 108.7571 107.7233 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A68 2 15 14 3 -1 180.5071 -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 11 11 11 8 8 8 5 5 5 7 7 7 16 16 16 4 4 4 7 7 7 16 16 16 4 4 4 5 5 5 16 16 16 3 3 3 17 17 17 18 18 18 3 3 3 19 19 19 20 20 20 4 4 21 21 22 22 6 6 28 28 9 9 9 13 13 13 9 9 9 12 12 12 1 1 1 29 29 29 30 30 1 1 1 1 1 1 3 3 3 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 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 8 8 8 11 11 11 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 5 26 27 14 29 30 6 17 18 6 17 18 6 17 18 8 19 20 8 19 20 8 19 20 23 24 25 23 24 25 23 24 25 9 21 22 9 21 22 9 21 22 1 26 27 1 26 27 1 26 27 10 28 10 28 10 28 12 13 12 13 31 32 33 31 32 33 34 35 36 34 35 36 15 37 38 15 37 38 15 37 177.9517 56.6898 -61.8099 -174.1744 -53.292 67.1296 60.7096 -62.0765 -177.6078 -174.9869 62.227 -53.3043 -57.7313 179.4826 63.9513 -178.2415 59.3621 -57.9005 58.7791 -63.6174 179.12 -60.0383 177.5652 60.3026 -66.7363 52.6721 172.6994 57.206 176.6143 -63.3584 176.1364 -64.4553 55.572 57.3969 -64.6086 -179.3862 -179.87 58.1245 -56.6531 -64.283 173.7115 58.934 171.1903 -69.1607 51.5386 -65.9787 53.6703 174.3696 49.2188 168.8678 -70.4329 100.9697 -78.4989 -136.9378 43.5936 -20.7912 159.7403 -179.7415 0.245 -0.2806 179.7059 0.0893 -120.6536 121.0159 -179.8985 59.3586 -58.9719 -120.0104 0.9263 122.2803 59.9769 -179.0864 -57.7324 68.8471 -52.1774 -169.6534 -52.2492 -173.2737 69.2504 -171.3369 67.6387 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 186.14519999999993 AuxInfo=1/0/N:12,13,7,6,14,9,4,5,15,11,8,10,3,2,1/E:(1,2)/CRV:6.3,9.2,12.3,14.1/rA:38ON1CCCCCCC3C3CCCCC2HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s3;s1s5;s6;s9;s1;s10;s10;s11;s2s14;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s9;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.654955 0.000000 3.791278 6.958768 0.000000 4.945983 7.845290 1.546550 0.000000 2.395298 5.527830 1.540129 2.552812 0.000000 5.277787 8.192274 2.609071 1.535585 3.102987 0.000000 4.366551 7.184728 1.533860 2.505157 2.540523 3.919901 0.000000 1.422485 4.880786 2.568900 3.930830 1.524998 4.507820 3.075107 0.000000 5.607517 8.865761 3.090318 2.530368 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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 H 1S|2S|17 H 1S|2S|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 1.13228 0.85944 0.93873 0.90310 1.02740 1.28906 1.13651 0.18730 0.40441 0.36699 1.16036 0.82966 0.94875 0.72280 0.87003 0.92833 0.94519 0.20800 0.19389 0.18717 1.17430 0.81416 0.72383 0.54220 0.86374 0.87830 0.88330 0.03943 0.01341 0.07662 1.17431 0.81415 0.72666 0.62487 0.89523 0.87687 0.88859 0.15609 0.13291 0.11870 1.17424 0.81414 0.72495 0.62834 0.87315 0.92811 0.88433 0.08142 0.21229 0.12923 1.17422 0.81418 0.72330 0.65402 0.92364 0.87586 0.89470 0.20288 0.08982 0.16084 1.17422 0.81427 0.72519 0.70092 0.92262 0.88565 0.91461 0.22988 0.16127 0.22558 1.17434 0.81413 0.74615 0.59793 0.81480 0.91733 0.88742 0.04688 0.16793 0.13024 1.17440 0.81404 0.74836 0.48650 0.92539 0.85734 0.82339 0.08789 0.20346 0.20240 1.17444 0.81407 0.75576 0.35627 0.91839 0.83566 0.80812 -0.07687 -0.03971 0.08592 1.17434 0.81419 0.74754 0.58470 0.81426 0.95028 0.85457 0.03098 0.15173 0.09682 1.17419 0.81429 0.72750 0.70929 0.93185 0.90291 0.90879 0.25135 0.18140 0.19266 1.17418 0.81428 0.72583 0.71540 0.90799 0.91578 0.92110 0.21132 0.20781 0.21212 1.17419 0.81421 0.72972 0.63593 0.91610 0.90776 0.89341 0.11121 0.14971 0.11937 1.17462 0.81383 0.78380 0.31388 0.81378 0.85269 0.86469 0.19363 0.16700 0.16071 0.52264 0.25330 0.51869 0.27828 0.51838 0.27682 0.51522 0.26387 0.51910 0.25368 0.51930 0.25766 0.51893 0.26373 0.51445 0.26920 0.51507 0.26752 0.51805 0.26978 0.52459 0.26830 0.52296 0.29084 0.52338 0.25193 0.51981 0.28188 0.52162 0.27764 0.51481 0.25679 0.51239 0.26620 0.51321 0.26579 0.51352 0.27129 0.51745 0.24344 0.51256 0.26112 0.50636 0.23308 0.50777 0.25063 2.5692 1.8732 4.0652 5.1609 -105.0611 -90.2715 -95.1905 -12.2242 -18.7859 1.2458 -8.2201 6.5696 1.6505 -12.2242 -18.7859 1.2458 100.3580 14.7322 -3.6693 -27.2861 70.7723 98.4892 0.9950 4.7927 -2.3621 5.8322 -8039.8484 -1004.4897 -587.4164 -324.0916 -508.9375 -32.6674 5.6004 -10.3298 -2.2489 -1333.7742 -1428.4595 -264.4180 -24.1369 6.1441 -25.6255 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 186.14519999999993 AuxInfo=1/0/N:12,13,7,6,14,9,4,5,15,11,8,10,3,2,1/E:(1,2)/CRV:6.3,9.2,12.3,14.1/rA:38ON1CCCCCCC3C3CCCCC2HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s3;s1s5;s6;s9;s1;s10;s10;s11;s2s14;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s9;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.820836 0.000000 3.830927 7.110542 0.000000 4.973146 7.974959 1.553894 0.000000 2.418475 5.650707 1.552004 2.564063 0.000000 5.293031 8.324444 2.639665 1.558555 3.148962 0.000000 4.466401 7.391343 1.549108 2.535294 2.569520 3.970350 0.000000 1.473476 5.008390 2.584359 3.949578 1.532034 4.564283 3.082378 0.000000 5.635542 9.031025 3.149185 2.576242 3.757697 1.517799 4.532704 4.874877 0.000000 6.942955 10.390790 4.258449 3.559310 5.067498 2.588731 5.467953 6.126205 1.365409 0.000000 1.458064 3.563883 5.017471 6.301695 3.754023 6.680782 5.416970 2.443900 6.886880 8.140320 0.000000 7.536782 11.143838 5.216940 4.846370 5.965076 3.967136 6.384853 6.758585 2.512893 1.521399 8.569356 0.000000 8.129570 11.415109 5.083910 4.017060 6.045537 3.154619 6.102235 7.258478 2.554154 1.519189 9.399003 2.557827 0.000000 2.411319 2.666248 6.238596 7.358848 4.814582 7.556619 6.749045 3.762762 7.830133 9.111930 1.541445 9.553381 10.367080 0.000000 2.980283 1.192875 6.597171 7.584036 5.118294 7.872018 6.982302 4.289843 8.404052 9.742760 2.513868 10.371686 10.871112 1.473430 0.000000 4.089078 7.679591 1.110999 2.168578 2.172143 2.852570 2.167097 2.817835 2.779705 3.754983 5.141559 4.453727 4.779669 6.435729 7.020842 0.000000 5.138109 7.680647 2.179846 1.110985 2.808126 2.185250 2.775124 4.243616 3.513244 4.491878 6.497193 5.860751 4.749347 7.446946 7.453446 3.083523 0.000000 5.909270 8.978326 2.172143 1.108814 3.508850 2.176288 2.693032 4.747944 2.845379 3.442879 7.166280 4.703088 3.628741 8.316557 8.580647 2.502354 1.781734 0.000000 2.700007 5.191566 2.190400 2.801198 1.108007 3.485267 2.844635 2.162644 4.436688 5.751051 4.044594 6.804170 6.551384 4.908902 4.884160 3.092962 2.588311 3.794367 0.000000 2.532252 5.800287 2.193627 2.794188 1.106343 2.779176 3.525808 2.138049 3.245615 4.602835 3.933839 5.453073 5.681775 4.785928 5.197160 2.509556 3.153136 3.811762 1.777676 0.000000 4.701020 7.508032 2.927995 2.188952 2.849687 1.107973 4.345209 4.259551 2.151217 3.358933 6.127199 4.598409 4.050121 6.827260 7.080773 3.267532 2.496920 3.089024 3.057160 2.218828 0.000000 6.288805 9.095519 3.558111 2.172048 4.126999 1.106039 4.706149 5.596510 2.170428 2.769142 7.704278 4.270042 2.784405 8.516912 8.733796 3.842718 2.468006 2.473360 4.277382 3.786059 1.767689 0.000000 4.603843 7.018510 2.200519 2.842775 2.807875 4.326399 1.107491 3.401876 5.181883 6.180641 5.579483 7.237450 6.687041 6.787883 6.783776 3.097068 2.627739 3.114456 2.633555 3.827292 4.567996 4.933990 0.000000 5.526224 8.491703 2.198621 2.726181 3.530383 4.189529 1.105971 4.112128 4.642701 5.339430 6.457518 6.238648 5.784121 7.821590 8.086628 2.540791 3.056829 2.412535 3.832256 4.368781 4.802831 4.774169 1.787484 0.000000 4.227694 7.169701 2.218314 3.515197 2.878907 4.828358 1.105553 2.801484 5.193124 6.129999 4.915929 6.856154 6.911979 6.348089 6.681154 2.506511 3.820562 3.694652 3.281096 3.879065 5.118141 5.664683 1.788046 1.782388 0.000000 2.117874 4.962666 2.941516 4.357627 2.201216 5.258617 2.850524 1.111250 5.685695 6.896405 2.675117 7.572832 7.929322 4.047092 4.376761 3.317619 4.506879 5.040701 2.488076 3.078845 5.050501 6.231137 2.996244 3.899282 2.329578 0.000000 2.127139 5.830568 2.789390 4.235582 2.190020 4.746493 3.343824 1.114747 4.708286 5.840656 2.724729 6.243562 7.089783 4.146478 4.968631 2.567360 4.774814 4.891345 3.095917 2.557128 4.582366 5.834650 3.958807 4.210822 2.904400 1.803256 0.000000 4.946112 8.488891 3.087317 3.050511 3.419951 2.224331 4.536909 4.272709 1.101600 2.107917 6.095007 2.667162 3.524320 7.039256 7.754554 2.508521 4.012187 3.486415 4.277706 2.797330 2.470082 3.107389 5.271784 4.811993 4.991915 5.183956 3.954956 0.000000 2.127297 3.580268 5.195121 6.557842 4.072833 7.168203 5.269863 2.673480 7.465671 8.712270 1.111712 9.194151 9.907113 2.196177 2.736955 5.403690 6.675590 7.349293 4.244439 4.516804 6.705284 8.175488 5.336614 6.300226 4.635132 2.421953 3.036471 6.744149 0.000000 2.124804 4.573238 5.241938 6.591908 4.155045 6.891362 5.702814 2.777982 6.852774 8.014269 1.112935 8.248703 9.363445 2.175552 3.451932 5.126700 6.958081 7.381300 4.688524 4.238035 6.420607 7.963308 6.060201 6.660515 5.113393 3.133978 2.591194 5.950125 1.803710 0.000000 6.890545 10.548792 5.041320 4.976942 5.604583 4.153876 6.258510 6.196207 2.637952 2.187027 7.813728 1.104076 3.515930 8.780187 9.701178 4.170529 6.025988 5.001729 6.539118 5.044910 4.609322 4.694780 7.160216 6.254003 6.583364 7.062546 5.574948 2.316064 8.483382 7.400818 0.000000 8.322862 11.832492 6.186947 5.696172 6.831331 4.622707 7.414648 7.663308 3.247858 2.180445 9.365712 1.108561 2.833156 10.244181 11.064321 5.481877 6.643651 5.587709 7.624048 6.208784 5.153925 4.759316 8.221705 7.283330 7.919929 8.531605 7.175206 3.446099 10.060179 9.038805 1.790321 0.000000 8.152993 11.845756 5.558764 5.241569 6.507658 4.623199 6.521469 7.231829 3.250672 2.181331 9.127015 1.108680 2.831260 10.220379 11.063022 4.726680 6.284251 4.883456 7.370830 6.148425 5.396380 4.892628 7.436183 6.209070 6.946254 7.942626 6.644880 3.447549 9.663160 8.761208 1.791657 1.776579 0.000000 8.707329 12.094656 5.409963 4.436833 6.566552 3.906691 6.213656 7.700014 3.271647 2.172102 9.921448 2.829558 1.108444 10.996811 11.533798 5.027081 5.203613 3.796274 7.111766 6.344117 4.907316 3.603650 6.860411 5.713270 6.982592 8.276453 7.456234 4.158256 10.350479 9.839070 3.838519 3.200436 2.651673 0.000000 7.983568 11.057053 4.835413 3.530150 5.778659 2.746009 5.789499 7.123861 2.728161 2.199352 9.325641 3.524696 1.102003 10.258474 10.617476 4.776307 4.055250 3.156271 6.111455 5.484560 3.650671 2.067200 6.211843 5.489725 6.713529 7.730748 7.121697 3.818114 9.784484 9.419970 4.369399 3.845045 3.851489 1.785547 0.000000 8.890586 12.110864 6.076412 4.991596 6.912846 3.932681 7.167583 8.129344 3.284882 2.173393 10.163752 2.814119 1.108369 11.042559 11.562028 5.760403 5.661871 4.689777 7.402665 6.427461 4.667484 3.449678 7.730449 6.884901 7.972052 8.866657 7.951054 4.170116 10.745073 10.105970 3.829010 2.636837 3.170289 1.776088 1.788475 0.000000 2.575063 3.205320 6.294586 7.282341 4.836032 7.249943 7.040025 4.003902 7.446392 8.702835 2.164428 9.098942 9.982311 1.105579 2.110336 6.429834 7.423238 8.279814 4.997207 4.553554 6.442215 8.185511 7.142116 8.091833 6.757181 4.547563 4.314309 6.628768 3.094090 2.541350 8.310564 9.697660 9.847741 10.684746 9.912424 10.569391 0.000000 3.371012 3.193688 7.144964 8.342766 5.787948 8.557721 7.576231 4.600548 8.734467 9.978513 2.179299 10.310080 11.283415 1.106540 2.108072 7.256982 8.475232 9.263464 5.942809 5.783104 7.859510 9.544236 7.657647 8.627704 7.060665 4.789843 4.824372 7.883209 2.592595 2.441850 9.472829 10.998877 10.942676 11.881780 11.230539 11.955806 1.786497 0.000000 1.0134555 0.1706299 0.1620374 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= 189 189 189 189 189 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 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= 9316 NPrTT= 46137 LenC2= 8054 LenP2D= 25587. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 2.04D-03 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 189 189 189 189 189 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -637.849110780929 -637.939222418576 -0.090111637646 -638.131903821739 -0.192681403163 -637.380031979901 0.751871841837 -638.119786539302 -0.739754559400 -638.218169770658 -0.098383231356 -638.218321058897 -0.000151288239 -638.218441509375 -0.000120450479 -638.218455442800 -0.000013933425 -638.218475985479 -0.000020542679 -638.218475603418 0.000000382061 -638.218476304082 -0.000000700664 -638.218476329472 -0.000000025390 -638.218476384733 -0.000000055261 -638.218476386901 -0.000000002168 -638.218476387007 -0.000000000106 -638.218476387015 -0.000000000008 -638.218476387 17 6.356490301883e+02 -3.385114679932e+03 1.160612194224e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329285. IVT= 136226 IEndB= 136226 NGot= 939524096 MDV= 753017400 LenX= 753017400 LenY= 752978543 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.01081771e+00 7.36960085e-01 1.59935701e+00 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.005514487 0.009554647 -0.027922138 -0.028172131 -0.045396760 -0.048616550 -0.000474304 -0.004890583 -0.004810128 -0.003581644 0.000773918 -0.000062799 -0.000024459 0.002252404 -0.000070193 0.003621287 0.003052987 -0.002460393 0.000602772 0.000390036 0.003263014 0.015820130 -0.011406649 -0.002092625 -0.013275507 0.009486811 0.002589116 0.010701251 -0.012019931 -0.005802988 -0.007178494 0.001786214 0.006589208 -0.010724883 0.001958160 -0.000411295 0.004924197 -0.002459988 0.002988112 -0.000177105 -0.002659005 -0.007215280 0.024517336 0.045048451 0.046753824 0.004436293 0.006509139 0.004013101 -0.004569882 -0.006309116 -0.004102187 0.004894866 -0.002150003 0.004202553 -0.003103164 -0.005618316 -0.002957677 0.002592251 0.006444373 -0.002564536 -0.007387229 0.002053025 -0.002480654 0.006196089 -0.002978977 -0.003194245 -0.003538850 -0.004637681 -0.004436281 0.005652716 -0.003379665 0.001734709 -0.005246258 -0.000498945 0.005865020 -0.001731511 -0.009091890 0.007857514 0.005655504 0.005791716 0.010231982 -0.006139783 0.005728282 0.003898643 -0.005088721 -0.006872524 0.007330069 0.000899424 0.007603533 0.009661836 -0.004722091 0.004420052 0.002232927 0.007159573 0.004384970 -0.001792977 0.005911657 -0.001646002 0.005936594 0.007423395 -0.000377154 0.004536763 -0.004237044 -0.003497734 -0.004169911 0.007134624 0.002631436 -0.005263352 0.002092733 0.004705023 -0.002972347 -0.005348548 0.001315746 0.003713573 0.048616550 0.011106570 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -638.229742659767 -638.229777181324 -0.000034521556 -638.229896061520 -0.000118880196 -638.229894237193 0.000001824326 -638.229896722573 -0.000002485380 -638.229896718521 0.000000004052 -638.229896737529 -0.000000019008 -638.229896747289 -0.000000009760 -638.229896747432 -0.000000000143 -638.229896747432 0.000000000000 -638.229896747440 -0.000000000008 -638.229896747 11 6.347367749682e+02 -3.355311392641e+03 1.146314068751e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329285. IVT= 136226 IEndB= 136226 NGot= 939524096 MDV= 753017400 LenX= 753017400 LenY= 752978543 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= 19306 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 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 -18.769399 -14.008815 -9.965881 -9.949918 -9.945461 -9.944718 -9.904301 -9.901121 -9.890119 -9.889780 -9.888757 -9.886138 -9.886122 -9.885246 -9.881953 -0.941184 -0.831572 -0.745618 -0.734025 -0.722325 -0.678176 -0.651018 -0.619922 -0.603689 -0.594634 -0.563875 -0.539576 -0.497963 -0.476430 -0.459741 -0.449346 -0.427319 -0.420668 -0.410230 -0.398356 -0.391720 -0.384421 -0.378527 -0.376530 -0.363537 -0.358144 -0.343709 -0.335707 -0.329986 -0.321514 -0.318895 -0.312050 -0.301287 -0.296105 -0.290978 -0.287513 -0.285364 -0.279712 -0.274855 -0.270670 -0.263067 -0.213523 -0.196601 -0.010555 -0.005393 -0.003353 0.050566 0.067868 0.079069 0.080675 0.095249 0.103536 0.104045 0.115817 0.117972 0.120637 0.123544 0.129285 0.136756 0.139148 0.146996 0.148853 0.152822 0.158009 0.159825 0.164189 0.172349 0.174853 0.179003 0.184592 0.190809 0.198156 0.200312 0.202916 0.206195 0.210870 0.215512 0.225873 0.228473 0.231272 0.250198 0.252511 0.257639 0.266657 0.279809 0.281326 0.288337 0.301530 0.304496 0.313885 0.323847 0.331220 0.338703 0.342337 0.346728 0.351259 0.354067 0.360353 0.367499 0.377770 0.379679 0.391765 0.401550 0.408191 0.422246 0.426767 0.460409 0.469220 0.471592 0.479555 0.489111 0.493975 0.503139 0.510289 0.522596 0.526038 0.554135 0.576268 0.595186 0.601416 0.621399 0.645367 0.685699 0.705745 0.745678 0.762992 0.817723 0.848274 0.857642 0.872286 0.884680 0.907659 0.914643 0.915107 0.937787 0.942859 0.961153 0.995715 1.016665 1.022665 1.036985 1.041597 1.058339 1.071914 1.080866 1.085731 1.097365 1.106333 1.117482 1.130388 1.144937 1.153289 1.171527 1.184009 1.198103 1.201772 1.253913 1.278001 1.285164 1.311021 1.321667 1.328185 1.368971 1.390225 1.472486 1.751356 22.405412 22.430276 22.489867 22.534273 22.574236 22.605544 22.617967 22.627794 22.653680 22.668154 22.673391 22.688465 22.754980 31.487681 41.532520 29.117788 22.047963 15.959507 15.956630 15.950204 15.959130 15.958081 15.959674 15.957664 15.956651 15.958043 15.955624 15.956903 15.956545 15.956887 2.463607 2.215900 1.376396 1.489826 1.455519 1.449450 1.487673 1.351469 1.433105 1.589420 1.475827 1.416198 1.228162 1.233993 1.274496 1.294702 1.049686 1.085373 1.094649 1.112466 1.244287 1.095464 0.966455 1.119786 1.141912 1.133696 1.073504 1.003076 1.294828 1.123550 1.184060 1.140031 1.273321 1.927060 1.473955 1.355101 1.450236 1.375412 1.573478 1.508967 1.383762 2.154144 1.187092 1.733320 1.411471 1.720906 1.860630 1.386152 1.181485 1.130918 1.271606 1.130246 1.067720 1.058292 1.106814 1.122501 1.133666 1.159191 1.042070 1.035430 1.218214 1.189862 1.095574 1.225726 1.053950 1.236981 1.177525 1.228348 1.168315 1.193539 1.196058 1.403882 1.247259 1.293754 1.374827 1.279055 1.089224 1.232737 1.468282 1.238203 1.433792 1.457523 1.419714 1.274396 1.496211 1.405486 1.343342 1.446291 1.521220 1.589148 1.935049 1.465850 1.764661 1.544842 1.621086 1.668890 1.723826 1.700948 1.904039 1.811881 1.957147 1.539673 1.467119 1.847853 1.854747 1.771042 1.635133 2.242440 1.829055 2.085320 1.902713 2.263857 2.068596 2.205874 2.175122 1.994387 1.840777 1.841705 2.118466 2.543638 2.048733 1.894445 1.925855 2.232004 2.352070 2.565695 2.914846 2.960844 3.423918 3.076356 2.941952 3.013756 2.891657 3.044182 3.038552 3.110557 3.072652 2.975735 3.047903 2.570130 2.803079 2.762504 2.700670 2.735103 2.668800 2.819041 2.691624 2.687239 2.635960 2.744279 2.653757 2.647001 2.607598 2.616662 2.727274 2.704124 2.808502 2.704611 3.086127 2.960422 2.669094 3.441524 2.895560 2.786433 2.890313 5.123051 57.408950 57.413245 57.413424 57.398813 57.406733 57.392557 57.383804 57.396445 57.399312 57.391971 57.387458 57.371939 57.396349 80.061636 105.846256 6.347367749682D+02 PT2814.900S 2017-06-18T18:43:10.000+02:00 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 H H H H H H H H H H H H H H H H H H H H H H H -0.245219 0.005826 -0.009293 -0.408375 -0.450195 -0.513460 -0.754207 -0.297153 -0.323185 0.367955 -0.219408 -0.794222 -0.805789 -0.451604 -0.138628 0.224062 0.203033 0.204790 0.220913 0.227219 0.223031 0.217342 0.216348 0.217409 0.212173 0.207110 0.186204 0.224688 0.198310 0.200732 0.228401 0.221406 0.220999 0.215193 0.239110 0.226319 0.260555 0.241609 0.00000 -9.94472 -9.90430 -9.90112 -9.89012 -9.88978 -9.88876 -9.88614 -9.88612 -9.88525 -9.88195 -0.94118 -0.83157 -0.74562 -0.73402 -0.72232 -0.67818 -0.65102 -0.61992 -0.60369 -0.59463 -0.56387 -0.53958 -0.49796 -0.47643 -0.45974 -0.44935 -0.42732 -0.42067 -0.41023 -0.39836 -0.39172 -0.38442 -0.37853 -0.37653 -0.36354 -0.35814 -0.34371 -0.33571 -0.32999 -0.32151 -0.31889 -0.31205 -0.30129 -0.29610 -0.29098 -0.28751 -0.28536 -0.27971 -0.27485 -0.27067 -0.26307 -0.21352 -0.19660 -0.01056 -0.00539 -0.00335 0.05057 0.06787 0.07907 0.08068 0.09525 0.10354 0.10405 0.11582 0.11797 0.12064 0.12354 0.12928 0.13676 0.13915 0.14700 0.14885 0.15282 0.15801 0.15982 0.16419 0.17235 0.17485 0.17900 0.18459 0.19081 0.19816 0.20031 0.20292 0.20619 0.21087 0.21551 0.22587 0.22847 0.23127 0.25020 0.25251 0.25764 0.26666 0.27981 0.28133 0.28834 0.30153 0.30450 0.31389 0.32385 0.33122 0.33870 0.34234 0.34673 0.35126 0.35407 0.36035 0.36750 0.37777 0.37968 0.39177 0.40155 0.40819 0.42225 0.42677 0.46041 0.46922 0.47159 0.47955 0.48911 0.49397 0.50314 0.51029 0.52260 0.52604 0.55413 0.57627 0.59519 0.60142 0.62140 0.64537 0.68570 0.70575 0.74568 0.76299 0.81772 0.84827 0.85764 0.87229 0.88468 0.90766 0.91464 0.91511 0.93779 0.94286 0.96115 0.99571 1.01666 1.02267 1.03699 1.04160 1.05834 1.07191 1.08087 1.08573 1.09737 1.10633 1.11748 1.13039 1.14494 1.15329 1.17153 1.18401 1.19810 1.20177 1.25391 1.27800 1.28516 1.31102 1.32167 1.32818 1.36897 1.39022 1.47249 1.75136 22.40541 22.43028 22.48987 22.53427 22.57424 22.60554 22.61797 22.62779 22.65368 22.66815 22.67339 22.68846 22.75498 31.48768 41.53252 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 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 -18.76940 -14.00881 -9.96588 -9.94992 -9.94546 -9.94472 -9.90430 -9.90112 -9.89012 -9.88978 -9.88876 -9.88614 -9.88612 -9.88525 -9.88195 -0.94118 -0.83157 -0.74562 -0.73402 -0.72232 -0.67818 -0.65102 -0.61992 -0.60369 -0.59463 -0.56387 -0.53958 -0.49796 -0.47643 -0.45974 -0.44935 -0.42732 -0.42067 -0.41023 -0.39836 -0.39172 -0.38442 -0.37853 -0.37653 -0.36354 -0.35814 -0.34371 -0.33571 -0.32999 -0.32151 -0.31889 -0.31205 -0.30129 -0.29610 -0.29098 -0.28751 -0.28536 -0.27971 -0.27485 -0.27067 -0.26307 -0.21352 -0.19660 -0.01056 -0.00539 -0.00335 0.05057 0.06787 0.07907 0.08068 0.09525 0.10354 0.10405 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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 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 H 1S|2S|17 H 1S|2S|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 1.13240 0.85936 0.94481 0.91976 1.02575 1.25342 1.12935 0.22199 0.39945 0.38517 1.16044 0.82963 0.95364 0.74673 0.87228 0.91448 0.92275 0.21789 0.20449 0.19962 1.17434 0.81417 0.72280 0.55543 0.85779 0.87247 0.87552 0.04565 0.02320 0.07451 1.17435 0.81417 0.72545 0.63713 0.88976 0.86766 0.88184 0.15409 0.13304 0.11804 1.17427 0.81417 0.72446 0.63321 0.86530 0.92495 0.87858 0.07601 0.21588 0.12456 1.17427 0.81420 0.72183 0.66680 0.91523 0.86742 0.88698 0.19498 0.09081 0.15847 1.17426 0.81430 0.72361 0.71141 0.91661 0.87889 0.90669 0.23124 0.16326 0.22341 1.17443 0.81415 0.74487 0.61926 0.81889 0.87695 0.88104 0.06642 0.15574 0.13244 1.17444 0.81407 0.74881 0.50014 0.91539 0.84556 0.82256 0.07418 0.19716 0.21214 1.17449 0.81410 0.75623 0.37878 0.91090 0.82340 0.80428 -0.09325 -0.00149 0.05941 1.17442 0.81422 0.74605 0.60791 0.78566 0.93965 0.85528 0.04064 0.15057 0.10150 1.17423 0.81431 0.72579 0.72293 0.92559 0.89342 0.89927 0.25488 0.18182 0.19348 1.17421 0.81431 0.72364 0.72882 0.89823 0.91229 0.91375 0.20983 0.20756 0.21231 1.17423 0.81422 0.72911 0.64181 0.91378 0.89897 0.88680 0.11900 0.14601 0.11351 1.17468 0.81387 0.78925 0.32253 0.80756 0.84169 0.84734 0.19379 0.16485 0.16452 0.51711 0.26817 0.51335 0.28955 0.51391 0.28573 0.51172 0.27205 0.51355 0.26125 0.51388 0.27258 0.51479 0.28173 0.50971 0.27882 0.51086 0.27448 0.51330 0.27374 0.51669 0.27684 0.51471 0.30004 0.51741 0.26741 0.51259 0.28902 0.51399 0.28666 0.51169 0.26246 0.50770 0.27560 0.50799 0.27760 0.50758 0.27313 0.51294 0.25656 0.50768 0.27319 0.50138 0.23470 0.50329 0.26040 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 H H H H H H H H H H H H H H H H H H H H H H H -0.271455 -0.021945 -0.015884 -0.395535 -0.431382 -0.490988 -0.743684 -0.284207 -0.304457 0.373143 -0.215905 -0.785730 -0.794947 -0.437435 -0.120071 0.214725 0.197101 0.200364 0.216228 0.225206 0.213542 0.203481 0.211477 0.214660 0.212958 0.206463 0.185253 0.215181 0.198383 0.199350 0.225848 0.216706 0.214406 0.219295 0.230498 0.219127 0.263922 0.236311 0.00000 1.07267776e+00 6.51509346e-01 1.57703539e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.7265 1.6560 4.0084 5.1228 -106.2350 -90.2423 -95.5469 -11.8171 -19.1069 1.2278 -8.8936 7.0991 1.7945 -11.8171 -19.1069 1.2278 128.1707 13.1908 -2.1893 -29.2050 70.5546 100.1236 1.5708 3.8957 -2.1460 5.7652 -8354.9456 -1061.4505 -618.4771 -314.4578 -544.5201 -25.6814 21.0958 -11.8584 16.0840 -1367.7482 -1486.3825 -277.7289 -16.6425 7.8172 -23.4564 0 -638.2298967 2.471E-9 2.562E-5 -6.6121725,5.2780254,1.3341471,-8.7857047,-14.2055319,0.9128262 C01 [X(C13H23N1O1)] 1.0726778 0.6515093 1.5770354 @ -0.000076851 0.000016073 -0.000095748 0.000044767 0.000042641 0.000071003 0.000009016 -0.000000150 -0.000000589 -0.000016134 -0.000006009 0.000007245 -0.000021005 0.000005810 0.000013724 0.000011881 0.000016620 0.000024048 0.000021572 0.000004336 -0.000019603 0.000113969 -0.000055083 0.000097770 -0.000013825 0.000002056 -0.000030581 0.000006978 -0.000006737 -0.000022742 -0.000007786 0.000031808 0.000044103 0.000023021 0.000008983 0.000023127 -0.000034729 0.000022779 0.000007747 -0.000021459 -0.000026622 0.000030256 -0.000047855 -0.000035637 -0.000059857 0.000002400 -0.000007548 -0.000006949 -0.000000039 0.000007889 -0.000001444 0.000001734 0.000005788 -0.000011340 0.000002159 0.000005560 -0.000003975 -0.000000966 -0.000008692 0.000003480 0.000002420 0.000003894 -0.000007196 -0.000006219 0.000003484 -0.000000970 0.000008101 -0.000001193 0.000001169 -0.000000197 -0.000002875 -0.000000854 0.000013194 -0.000009685 -0.000001297 0.000000920 0.000011633 -0.000026621 -0.000018754 -0.000001021 -0.000020201 -0.000000625 -0.000009666 0.000014128 0.000001157 -0.000008352 -0.000014890 0.000000864 -0.000024229 0.000008037 -0.000000548 -0.000004089 0.000002712 -0.000019675 0.000005630 -0.000007954 -0.000003204 0.000009016 -0.000013205 -0.000000057 0.000005637 -0.000004890 0.000012649 0.000007124 0.000005968 0.000005541 0.000008018 -0.000002103 0.000002212 -0.000011446 0.000002598 0.000005376 -0.000005744 -0.000004102 186.14519999999993 AuxInfo=1/0/N:12,13,7,6,14,9,4,5,15,11,8,10,3,2,1/E:(1,2)/CRV:6.3,9.2,12.3,14.1/rA:38ON1CCCCCCC3C3CCCCC2HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s3;s1s5;s6;s9;s1;s10;s10;s11;s2s14;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s9;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000091895 EM64L-G09RevD.01 18-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C13H23NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 186.14519999999993 0 1 AuxInfo=1/0/N:12,13,7,6,14,9,4,5,15,11,8,10,3,2,1/E:(1,2)/CRV:6.3,9.2,12.3,14.1/rA:38ON1CCCCCCC3C3CCCCC2HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s3;s1s5;s6;s9;s1;s10;s10;s11;s2s14;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s9;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24511.inp" -scrdir="/scratch/" chk=000091895-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 000091895 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 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 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 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 (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| 0.000135 0.000042 0.098808 0.023819 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.342690e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 936.0306360727 196 452 196 58 58 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 0 186.14519999999993 AuxInfo=1/0/N:12,13,7,6,14,9,4,5,15,11,8,10,3,2,1/E:(1,2)/CRV:6.3,9.2,12.3,14.1/rA:38ON1CCCCCCC3C3CCCCC2HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s3;s1s5;s6;s9;s1;s10;s10;s11;s2s14;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s9;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.820837 0.000000 3.830927 7.110543 0.000000 4.973146 7.974959 1.553894 0.000000 2.418475 5.650707 1.552004 2.564063 0.000000 5.293031 8.324443 2.639665 1.558555 3.148962 0.000000 4.466402 7.391343 1.549108 2.535293 2.569520 3.970349 0.000000 1.473476 5.008391 2.584359 3.949579 1.532034 4.564283 3.082378 0.000000 5.635542 9.031025 3.149185 2.576242 3.757697 1.517799 4.532704 4.874877 0.000000 6.942956 10.390790 4.258449 3.559310 5.067498 2.588732 5.467953 6.126205 1.365410 0.000000 1.458064 3.563883 5.017472 6.301695 3.754023 6.680781 5.416971 2.443900 6.886880 8.140320 0.000000 7.536782 11.143838 5.216940 4.846370 5.965076 3.967136 6.384852 6.758585 2.512894 1.521399 8.569355 0.000000 8.129570 11.415109 5.083909 4.017060 6.045537 3.154619 6.102235 7.258478 2.554155 1.519189 9.399003 2.557827 0.000000 2.411319 2.666249 6.238595 7.358848 4.814581 7.556618 6.749045 3.762762 7.830133 9.111930 1.541444 9.553380 10.367080 0.000000 2.980283 1.192876 6.597171 7.584036 5.118294 7.872017 6.982302 4.289843 8.404052 9.742760 2.513867 10.371686 10.871112 1.473431 0.000000 4.089079 7.679591 1.110999 2.168578 2.172143 2.852570 2.167097 2.817835 2.779705 3.754983 5.141560 4.453726 4.779669 6.435729 7.020842 0.000000 5.138109 7.680646 2.179845 1.110986 2.808126 2.185250 2.775124 4.243616 3.513245 4.491879 6.497193 5.860751 4.749347 7.446945 7.453445 3.083523 0.000000 5.909270 8.978326 2.172143 1.108814 3.508850 2.176287 2.693033 4.747944 2.845378 3.442879 7.166280 4.703087 3.628740 8.316557 8.580647 2.502353 1.781735 0.000000 2.700007 5.191566 2.190399 2.801198 1.108007 3.485267 2.844634 2.162644 4.436688 5.751052 4.044594 6.804169 6.551384 4.908902 4.884160 3.092962 2.588311 3.794367 0.000000 2.532252 5.800286 2.193627 2.794188 1.106343 2.779177 3.525808 2.138049 3.245615 4.602836 3.933838 5.453074 5.681776 4.785928 5.197159 2.509556 3.153136 3.811762 1.777675 0.000000 4.701020 7.508032 2.927995 2.188953 2.849687 1.107973 4.345209 4.259550 2.151216 3.358933 6.127198 4.598409 4.050120 6.827260 7.080772 3.267532 2.496921 3.089024 3.057160 2.218828 0.000000 6.288805 9.095519 3.558110 2.172048 4.126999 1.106038 4.706149 5.596510 2.170428 2.769142 7.704277 4.270042 2.784405 8.516912 8.733796 3.842718 2.468007 2.473359 4.277382 3.786060 1.767690 0.000000 4.603843 7.018510 2.200520 2.842775 2.807875 4.326399 1.107492 3.401876 5.181884 6.180641 5.579483 7.237450 6.687042 6.787882 6.783775 3.097069 2.627739 3.114457 2.633555 3.827292 4.567996 4.933990 0.000000 5.526224 8.491703 2.198620 2.726181 3.530383 4.189528 1.105971 4.112127 4.642701 5.339431 6.457518 6.238648 5.784121 7.821589 8.086628 2.540790 3.056829 2.412536 3.832255 4.368781 4.802831 4.774169 1.787484 0.000000 4.227694 7.169702 2.218315 3.515196 2.878907 4.828359 1.105553 2.801485 5.193124 6.129999 4.915930 6.856154 6.911980 6.348089 6.681154 2.506511 3.820561 3.694652 3.281096 3.879065 5.118141 5.664683 1.788045 1.782387 0.000000 2.117874 4.962666 2.941516 4.357627 2.201217 5.258617 2.850524 1.111251 5.685695 6.896406 2.675117 7.572832 7.929322 4.047092 4.376761 3.317620 4.506879 5.040702 2.488076 3.078846 5.050501 6.231137 2.996244 3.899282 2.329578 0.000000 2.127139 5.830569 2.789390 4.235582 2.190021 4.746493 3.343824 1.114746 4.708287 5.840657 2.724729 6.243562 7.089784 4.146477 4.968630 2.567361 4.774815 4.891346 3.095917 2.557128 4.582366 5.834650 3.958807 4.210822 2.904401 1.803257 0.000000 4.946112 8.488891 3.087316 3.050511 3.419951 2.224331 4.536908 4.272709 1.101600 2.107918 6.095006 2.667162 3.524321 7.039255 7.754553 2.508521 4.012188 3.486415 4.277706 2.797331 2.470082 3.107389 5.271784 4.811992 4.991915 5.183956 3.954956 0.000000 2.127297 3.580268 5.195121 6.557843 4.072834 7.168204 5.269864 2.673480 7.465672 8.712271 1.111713 9.194151 9.907113 2.196177 2.736954 5.403691 6.675590 7.349293 4.244439 4.516804 6.705284 8.175488 5.336614 6.300226 4.635132 2.421953 3.036471 6.744149 0.000000 2.124804 4.573237 5.241938 6.591908 4.155045 6.891362 5.702814 2.777982 6.852774 8.014269 1.112934 8.248704 9.363446 2.175551 3.451931 5.126701 6.958081 7.381301 4.688524 4.238035 6.420607 7.963309 6.060201 6.660515 5.113394 3.133977 2.591194 5.950125 1.803710 0.000000 6.890545 10.548793 5.041320 4.976942 5.604584 4.153877 6.258510 6.196207 2.637953 2.187027 7.813728 1.104076 3.515931 8.780186 9.701178 4.170529 6.025989 5.001729 6.539119 5.044911 4.609322 4.694781 7.160216 6.254003 6.583365 7.062546 5.574949 2.316065 8.483383 7.400818 0.000000 8.322863 11.832493 6.186947 5.696172 6.831331 4.622708 7.414648 7.663308 3.247858 2.180445 9.365712 1.108561 2.833157 10.244181 11.064322 5.481877 6.643651 5.587708 7.624048 6.208785 5.153925 4.759316 8.221706 7.283330 7.919930 8.531605 7.175207 3.446100 10.060180 9.038805 1.790322 0.000000 8.152993 11.845756 5.558763 5.241568 6.507657 4.623199 6.521468 7.231828 3.250672 2.181331 9.127015 1.108680 2.831260 10.220378 11.063021 4.726680 6.284251 4.883455 7.370829 6.148425 5.396379 4.892627 7.436183 6.209070 6.946254 7.942626 6.644880 3.447549 9.663160 8.761208 1.791657 1.776579 0.000000 8.707330 12.094656 5.409963 4.436833 6.566553 3.906691 6.213655 7.700013 3.271648 2.172102 9.921448 2.829559 1.108445 10.996811 11.533798 5.027080 5.203614 3.796274 7.111766 6.344117 4.907317 3.603650 6.860411 5.713270 6.982592 8.276454 7.456234 4.158257 10.350480 9.839071 3.838520 3.200436 2.651673 0.000000 7.983568 11.057053 4.835413 3.530149 5.778659 2.746009 5.789498 7.123861 2.728161 2.199351 9.325640 3.524695 1.102002 10.258473 10.617475 4.776306 4.055250 3.156270 6.111454 5.484560 3.650670 2.067199 6.211843 5.489724 6.713528 7.730748 7.121697 3.818113 9.784484 9.419969 4.369400 3.845045 3.851489 1.785548 0.000000 8.890586 12.110865 6.076413 4.991596 6.912846 3.932681 7.167583 8.129344 3.284882 2.173393 10.163752 2.814119 1.108369 11.042559 11.562029 5.760403 5.661872 4.689777 7.402666 6.427462 4.667485 3.449679 7.730450 6.884901 7.972052 8.866657 7.951055 4.170117 10.745074 10.105970 3.829010 2.636837 3.170288 1.776088 1.788476 0.000000 2.575063 3.205320 6.294586 7.282341 4.836032 7.249943 7.040025 4.003902 7.446392 8.702836 2.164427 9.098942 9.982311 1.105579 2.110336 6.429834 7.423238 8.279814 4.997207 4.553553 6.442215 8.185511 7.142116 8.091833 6.757181 4.547563 4.314309 6.628768 3.094090 2.541349 8.310564 9.697660 9.847741 10.684746 9.912423 10.569392 0.000000 3.371011 3.193688 7.144964 8.342766 5.787947 8.557720 7.576231 4.600548 8.734466 9.978513 2.179299 10.310080 11.283415 1.106539 2.108072 7.256983 8.475231 9.263464 5.942808 5.783103 7.859510 9.544236 7.657647 8.627704 7.060665 4.789843 4.824371 7.883209 2.592595 2.441849 9.472828 10.998877 10.942675 11.881780 11.230538 11.955806 1.786497 0.000000 C13H23NO 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 0 186.14519999999993 AuxInfo=1/0/N:12,13,7,6,14,9,4,5,15,11,8,10,3,2,1/E:(1,2)/CRV:6.3,9.2,12.3,14.1/rA:38ON1CCCCCCC3C3CCCCC2HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s3;s1s5;s6;s9;s1;s10;s10;s11;s2s14;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s9;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0134554 0.1706299 0.1620374 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= 9316 NPrTT= 46137 LenC2= 8054 LenP2D= 25587. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 2.04D-03 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 189 189 189 189 189 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -637.884404302287 -637.958597932668 -0.074193630381 -638.118760219265 -0.160162286597 -637.373573353778 0.745186865487 -638.140523534367 -0.766950180589 -638.229216532119 -0.088692997752 -638.229693227777 -0.000476695658 -638.229802179881 -0.000108952104 -638.229823327175 -0.000021147294 -638.229895562033 -0.000072234858 -638.229895837645 -0.000000275611 -638.229895658257 0.000000179387 -638.229895923896 -0.000000265638 -638.229895937313 -0.000000013417 -638.229895938007 -0.000000000694 -638.229895938075 -0.000000000068 -638.229895938078 -0.000000000003 -638.229895938 17 6.347367960815e+02 -3.355311404382e+03 1.146314076289e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=190329617. IVT= 136558 IEndB= 136558 NGot= 939524096 MDV= 753017068 LenX= 753017068 LenY= 752978211 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= 19306 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= 939523516 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=190204098. 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= 19306 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= 8.00D-15 1.00D-09 XBig12= 1.93D+02 8.67D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 8.00D-15 1.00D-09 XBig12= 6.75D+01 2.63D+00. 114 vectors produced by pass 2 Test12= 8.00D-15 1.00D-09 XBig12= 1.72D-01 4.54D-02. 114 vectors produced by pass 3 Test12= 8.00D-15 1.00D-09 XBig12= 6.35D-05 7.78D-04. 45 vectors produced by pass 4 Test12= 8.00D-15 1.00D-09 XBig12= 4.69D-09 1.78D-05. 3 vectors produced by pass 5 Test12= 8.00D-15 1.00D-09 XBig12= 2.99D-13 6.15D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 504 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 150.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 187.159 -7.885 135.121 -7.471 10.840 128.405 269.240 -20.545 216.854 -25.386 30.304 220.407 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2028.100S 2017-06-18T18:51:48.000+02:00 -18.76940 -14.00881 -9.96588 -9.94992 -9.94546 -9.94472 -9.90430 -9.90112 -9.89011 -9.88978 -9.88875 -9.88614 -9.88612 -9.88525 -9.88195 -0.94118 -0.83157 -0.74562 -0.73402 -0.72233 -0.67817 -0.65102 -0.61992 -0.60369 -0.59463 -0.56387 -0.53958 -0.49796 -0.47643 -0.45974 -0.44935 -0.42732 -0.42067 -0.41023 -0.39836 -0.39172 -0.38442 -0.37853 -0.37653 -0.36354 -0.35814 -0.34371 -0.33571 -0.32998 -0.32151 -0.31890 -0.31205 -0.30129 -0.29610 -0.29098 -0.28751 -0.28536 -0.27971 -0.27485 -0.27067 -0.26307 -0.21352 -0.19660 -0.01056 -0.00539 -0.00335 0.05056 0.06787 0.07907 0.08067 0.09525 0.10354 0.10404 0.11582 0.11797 0.12064 0.12354 0.12929 0.13675 0.13915 0.14699 0.14885 0.15282 0.15801 0.15982 0.16419 0.17235 0.17485 0.17900 0.18459 0.19081 0.19815 0.20031 0.20292 0.20619 0.21087 0.21551 0.22587 0.22847 0.23127 0.25020 0.25251 0.25764 0.26665 0.27981 0.28132 0.28834 0.30153 0.30450 0.31389 0.32384 0.33122 0.33870 0.34234 0.34673 0.35126 0.35407 0.36035 0.36749 0.37777 0.37968 0.39176 0.40155 0.40819 0.42225 0.42676 0.46041 0.46922 0.47159 0.47956 0.48911 0.49397 0.50312 0.51029 0.52259 0.52604 0.55414 0.57626 0.59518 0.60141 0.62141 0.64538 0.68570 0.70575 0.74569 0.76299 0.81772 0.84827 0.85764 0.87228 0.88468 0.90766 0.91464 0.91511 0.93779 0.94286 0.96116 0.99571 1.01668 1.02266 1.03699 1.04160 1.05834 1.07191 1.08087 1.08573 1.09736 1.10633 1.11748 1.13038 1.14494 1.15329 1.17152 1.18401 1.19810 1.20178 1.25391 1.27800 1.28516 1.31103 1.32167 1.32819 1.36898 1.39023 1.47249 1.75136 22.40541 22.43027 22.48987 22.53427 22.57424 22.60554 22.61797 22.62780 22.65368 22.66816 22.67340 22.68847 22.75498 31.48768 41.53252 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 H H H H H H H H H H H H H H H H H H H H H H H -0.271436 -0.021959 -0.015917 -0.395429 -0.431390 -0.491028 -0.743657 -0.284262 -0.304448 0.373160 -0.215919 -0.785746 -0.794982 -0.437460 -0.120049 0.214727 0.197084 0.200350 0.216232 0.225218 0.213556 0.203460 0.211468 0.214647 0.212954 0.206471 0.185264 0.215171 0.198389 0.199355 0.225847 0.216716 0.214416 0.219304 0.230511 0.219134 0.263931 0.236316 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 O N C C C C C C C C C C C C C -0.271436 -0.021959 0.198810 0.002006 0.010060 -0.074012 -0.104587 0.107473 -0.089277 0.373160 0.181824 -0.128767 -0.126033 0.062787 -0.120049 0.00000 1.04656085e+00 -5.91157028e-01 -1.61787574e+00 1.87158931e+02 -7.88521775e+00 1.35121297e+02 -7.47121860e+00 1.08397667e+01 1.28405066e+02 -6.2875 -0.0007 -0.0003 0.0003 3.5056 9.9653 14.4780 21.3191 28.4384 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 14.0948 20.8693 28.2788 32.8113 66.9830 79.4370 93.9924 105.9829 135.6762 140.5505 145.3464 169.5092 197.7288 207.8540 221.3386 244.0118 288.9469 325.8133 358.0398 367.6904 369.6649 386.6484 433.2604 449.3313 460.2359 504.0027 545.8564 580.7554 728.7446 779.9913 798.0844 824.2640 829.7448 845.9207 864.3279 904.5645 946.6254 955.3081 964.7279 969.6154 990.2452 995.8723 1021.5868 1037.3348 1052.3412 1078.9714 1081.2658 1082.0599 1097.4233 1110.7087 1133.3204 1145.6604 1171.8539 1191.5123 1198.3538 1228.4007 1241.3824 1246.3593 1280.9975 1286.5058 1303.3928 1315.4685 1328.2523 1338.7671 1345.9057 1350.9764 1362.6408 1388.3770 1389.6289 1398.1081 1402.2234 1433.0546 1454.0954 1455.3316 1462.2127 1465.4863 1472.1812 1473.8113 1476.1687 1477.2548 1485.0937 1490.1023 1492.8184 1692.1420 2205.1568 2912.2359 2928.7465 2952.2451 2955.6478 2960.5627 2963.0041 2967.4180 2975.5393 2979.4896 2984.3278 2987.1692 3010.2581 3017.6957 3026.7395 3030.7840 3039.0001 3050.3806 3062.6368 3066.8023 3068.6099 3071.5104 3078.7461 3092.5626 5.3459 3.8056 3.1672 5.7439 2.8461 2.8624 3.7521 2.1291 3.8041 1.0696 2.5331 1.5834 1.5281 1.9708 1.6140 2.4196 3.1789 2.4681 2.6652 2.5167 3.1180 2.3949 2.7659 2.2193 2.9443 2.3734 2.6025 3.3107 1.9914 2.0186 1.4208 2.1047 2.9188 1.5539 1.7847 2.0116 1.3894 1.2929 1.7707 3.3658 1.7115 1.2498 2.5236 1.9060 2.3555 3.7976 2.6988 1.7119 1.8012 2.1779 2.1366 1.9245 1.3101 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