Gaussian 09 GINC-KIMIK2021 CBGUSER 000245460 EM64L-G09RevD.01 1-Feb-2018 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 178.12319999999994 0 1 AuxInfo=1/0/N:7,8,9,10,14,12,11,4,5,13,6,3,2,1/E:(1,2,3,4)(8,9)/CRV:10.3,11.3,13.1,14.1/rA:35O1O1NCCC3CCCCCCC3CHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s3;s4;s4;s5;s5;s6;s11;s2s12;s13;s4;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5353.inp" -scrdir="/scratch/" chk=000245460.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 000245460 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 16 16 14 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 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 3 3 4 4 4 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 14 14 14 6 13 4 5 6 7 8 15 9 10 16 11 17 18 19 20 21 22 23 24 25 26 27 28 12 29 30 13 31 32 14 33 34 35 1.2255 1.2109 1.5057 1.4966 1.3996 1.5322 1.5326 1.1237 1.5339 1.5334 1.128 1.5202 1.0936 1.1031 1.0938 1.0938 1.0937 1.1029 1.0956 1.0969 1.0969 1.0967 1.0956 1.096 1.5269 1.1113 1.1146 1.5122 1.1093 1.1171 1.5031 1.0969 1.1008 1.0979 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 3 3 3 7 7 8 3 3 3 9 9 10 1 1 3 4 4 4 17 17 18 4 4 4 20 20 21 5 5 5 23 23 24 5 5 5 26 26 27 6 6 6 12 12 29 11 11 11 13 13 31 2 2 12 13 13 13 33 33 34 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 5 6 6 7 8 15 8 15 15 9 10 16 10 16 16 3 11 11 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 12 29 30 29 30 30 13 31 32 31 32 32 12 14 14 33 34 35 34 35 35 117.3938 119.6514 122.8403 110.1579 110.4313 107.198 111.5236 108.7793 108.6248 110.7416 110.3962 108.0738 111.5912 107.4518 108.448 120.7459 121.1577 118.0919 111.2478 110.7738 111.8322 107.3324 108.2755 107.1765 111.8951 111.2058 110.8774 108.2226 107.2029 107.2269 110.8263 112.3927 111.3576 107.2311 107.7365 107.0578 111.395 111.0863 112.2691 107.5931 106.9264 107.3187 110.5876 112.2033 109.0903 110.2039 109.7106 104.8743 112.002 110.4332 109.4204 110.5109 110.2375 103.936 122.8755 121.928 115.1963 112.1119 111.038 111.8187 107.2683 107.1915 107.1397 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 6 6 6 4 4 4 6 6 6 4 4 5 5 3 3 3 8 8 8 15 15 15 3 3 3 7 7 7 15 15 15 3 3 3 10 10 10 16 16 16 3 3 3 9 9 9 16 16 16 1 1 1 3 3 3 6 6 6 29 29 29 30 30 30 11 11 31 31 32 32 2 2 2 12 12 12 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 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 7 8 15 7 8 15 9 10 16 9 10 16 1 11 1 11 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 12 29 30 12 29 30 13 31 32 13 31 32 13 31 32 2 14 2 14 2 14 33 34 35 33 34 35 -119.7059 116.6653 -1.5027 64.0728 -59.5559 -177.724 54.1286 -69.9696 171.575 -129.7802 106.1216 -12.3338 -4.452 174.7939 179.5415 -1.2125 177.3968 -63.304 56.183 -59.6118 59.6874 179.1744 60.1709 179.4701 -61.0428 -55.5464 -176.7065 64.0861 -178.3816 60.4583 -58.7491 61.7444 -59.4157 -178.6231 173.0491 -66.9833 53.134 -63.5389 56.4287 176.546 55.2222 175.1898 -64.693 -56.0279 -175.9615 63.862 -179.6356 60.4308 -59.7457 62.1986 -57.735 -177.9115 -20.2043 -143.6941 100.5426 160.553 37.0632 -78.7001 167.4229 -68.9477 44.8721 -67.9401 55.6894 169.5091 47.0459 170.6753 -75.505 -0.7469 179.4136 -124.3327 55.8278 121.3382 -58.5013 120.6007 0.6292 -118.981 -59.5582 -179.5297 60.8601 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 186 210 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 35 35 35 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= 8001 NPrTT= 39697 LenC2= 7386 LenP2D= 24319. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 2.60D-03 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00041 0.00235 0.00281 0.00306 0.00333 0.00342 0.00387 0.00468 0.00563 0.00854 0.01505 0.02131 0.02419 0.03728 0.03798 0.04028 0.04337 0.04634 0.04830 0.05036 0.05400 0.05442 0.05446 0.05546 0.05559 0.05598 0.05628 0.05679 0.05722 0.05753 0.05854 0.06108 0.07134 0.07352 0.09177 0.09589 0.11815 0.13198 0.15250 0.15766 0.15899 0.15992 0.15995 0.16000 0.16001 0.16006 0.16010 0.16014 0.16021 0.16042 0.16061 0.16201 0.16367 0.18437 0.18495 0.19639 0.20135 0.21942 0.22473 0.24506 0.25062 0.25276 0.25361 0.28674 0.28931 0.29175 0.29311 0.29754 0.29985 0.30707 0.30784 0.31317 0.31624 0.31806 0.32068 0.32345 0.32399 0.32708 0.33200 0.33276 0.33516 0.33636 0.33905 0.33981 0.34023 0.34050 0.34077 0.34175 0.34182 0.34288 0.34364 0.34389 0.34420 0.34887 0.38611 0.45766 0.51399 0.76208 0.96901 RFO step: Lambda=-7.14446393D-08. 1 2 0.00069414 0.00000032 0.00000022 0.00000009 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 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 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 2.41564 2.38499 2.84287 2.82731 2.62306 2.92342 2.92407 2.09036 2.92658 2.92742 2.08091 2.91763 2.08965 2.08073 2.08834 2.08767 2.08997 2.08086 2.08862 2.08846 2.08715 2.08645 2.08855 2.08827 2.90476 2.09012 2.09648 2.88443 2.09205 2.10295 2.88066 2.09372 2.08085 2.08793 2.04583 2.08734 2.14964 1.95303 1.95694 1.83297 1.95914 1.87479 1.87890 1.94891 1.95020 1.86489 1.95315 1.87546 1.86535 2.12263 2.09552 2.06503 1.91318 1.92602 1.93605 1.89867 1.88911 1.90003 1.93738 1.91439 1.92573 1.88871 1.89744 1.89938 1.91982 1.94993 1.93543 1.87762 1.89164 1.88743 1.93416 1.91545 1.95500 1.88976 1.88980 1.87763 1.94244 1.92885 1.92466 1.92581 1.88119 1.85849 1.98736 1.95893 1.88287 1.90856 1.89319 1.82446 2.13530 2.11904 2.02878 1.90778 1.92683 1.94322 1.89296 1.86847 1.92295 -2.08590 1.97799 -0.05737 1.08419 -1.13510 3.11272 1.13331 -1.06926 -3.10383 -2.03789 2.04272 0.00816 0.03945 -3.10670 -3.07187 0.06517 3.05555 -1.13686 0.97035 -1.00953 1.08124 -3.09473 1.05254 -3.13988 -1.03266 -0.95866 -3.04497 1.14598 3.10852 1.02220 -1.07003 1.04888 -1.03743 -3.12966 3.06890 -1.13029 0.97666 -1.01333 1.07067 -3.10557 1.02924 3.11324 -1.06299 -0.97804 -3.06431 1.13451 3.10490 1.01863 -1.06573 1.05625 -1.03002 -3.11438 -0.10583 -2.25203 1.98102 3.04024 0.89405 -1.15609 2.50690 -1.59607 0.40464 -1.62835 0.55187 2.55258 0.39440 2.57461 -1.70786 -0.23653 2.91664 -2.44340 0.70977 1.85993 -1.27009 1.78568 -0.29517 -2.43683 -1.36737 2.83497 0.69330 0.00007 0.00010 0.00001 -0.00003 0.00001 0.00001 0.00000 -0.00003 0.00001 0.00000 -0.00002 0.00000 0.00002 0.00001 0.00002 0.00002 0.00002 0.00000 0.00001 0.00001 0.00002 0.00002 0.00002 0.00003 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00001 0.00002 0.00002 0.00002 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00003 -0.00004 0.00000 0.00001 -0.00002 0.00002 0.00003 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00001 -0.00003 0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00009 0.00011 0.00004 -0.00009 -0.00001 -0.00003 0.00006 -0.00004 0.00001 0.00003 -0.00006 0.00007 0.00004 0.00001 0.00004 0.00004 0.00004 -0.00001 0.00003 0.00002 0.00001 0.00002 0.00003 0.00005 0.00007 -0.00005 0.00000 0.00007 0.00000 -0.00001 0.00004 0.00004 0.00001 0.00000 -0.00004 -0.00008 0.00011 0.00005 0.00006 -0.00005 0.00008 0.00002 -0.00017 0.00003 -0.00006 0.00002 -0.00007 -0.00011 0.00019 -0.00001 -0.00005 0.00006 -0.00003 -0.00002 -0.00004 0.00007 -0.00001 0.00003 -0.00008 -0.00010 0.00010 -0.00001 0.00008 0.00002 -0.00019 0.00008 0.00000 -0.00002 0.00002 0.00011 0.00000 0.00005 -0.00014 0.00002 0.00006 0.00002 -0.00003 0.00038 -0.00048 -0.00014 0.00007 0.00020 -0.00008 0.00003 -0.00005 0.00003 -0.00010 0.00019 -0.00013 0.00008 0.00005 -0.00023 0.00007 -0.00006 0.00002 0.00006 0.00012 0.00022 0.00004 0.00024 0.00064 0.00045 0.00066 -0.00009 0.00002 -0.00019 -0.00053 -0.00042 -0.00062 -0.00087 -0.00069 -0.00042 -0.00025 -0.00019 -0.00013 -0.00013 -0.00001 0.00005 0.00005 -0.00016 -0.00010 -0.00011 0.00000 0.00012 0.00011 -0.00018 -0.00005 -0.00006 -0.00014 -0.00001 -0.00002 -0.00055 -0.00065 -0.00046 -0.00065 -0.00076 -0.00056 -0.00053 -0.00063 -0.00044 -0.00007 -0.00013 -0.00009 -0.00001 -0.00007 -0.00004 0.00004 -0.00002 0.00002 0.00001 -0.00005 -0.00023 -0.00016 -0.00022 -0.00040 0.00016 0.00016 0.00038 0.00053 0.00053 0.00074 0.00073 0.00073 0.00094 -0.00043 -0.00045 -0.00043 -0.00045 -0.00062 -0.00063 -0.00076 -0.00069 -0.00086 -0.00075 -0.00068 -0.00085 0.00002 0.00003 -0.00001 0.00000 0.00001 0.00005 -0.00003 -0.00004 0.00004 0.00000 0.00000 -0.00005 0.00002 0.00001 0.00003 0.00003 0.00001 0.00002 0.00000 0.00001 0.00003 0.00003 0.00002 0.00002 -0.00007 0.00004 -0.00005 0.00003 -0.00004 0.00000 0.00001 0.00001 0.00005 0.00000 0.00001 0.00001 -0.00002 0.00004 -0.00006 -0.00009 0.00007 0.00006 -0.00003 0.00006 -0.00006 -0.00007 0.00008 -0.00003 0.00002 0.00011 0.00002 -0.00013 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00004 0.00003 0.00000 0.00002 0.00001 -0.00003 -0.00004 0.00006 -0.00001 0.00001 -0.00001 -0.00002 -0.00003 0.00004 -0.00001 0.00002 -0.00005 0.00004 -0.00015 -0.00006 0.00021 0.00001 -0.00001 0.00002 0.00003 -0.00007 0.00007 0.00007 -0.00008 -0.00003 0.00013 -0.00009 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0.00031 0.00020 0.00028 -0.00001 0.00112 0.00118 0.00136 0.00130 0.00136 0.00154 0.00153 0.00159 0.00177 -0.00033 -0.00032 -0.00032 -0.00031 -0.00046 -0.00045 -0.00162 -0.00137 -0.00157 -0.00163 -0.00138 -0.00158 2.41574 2.38513 2.84290 2.82722 2.62306 2.92344 2.92411 2.09028 2.92663 2.92744 2.08084 2.91764 2.08971 2.08075 2.08840 2.08774 2.09002 2.08086 2.08866 2.08850 2.08719 2.08650 2.08860 2.08835 2.90476 2.09011 2.09643 2.88454 2.09201 2.10295 2.88071 2.09378 2.08091 2.08794 2.04580 2.08726 2.14973 1.95312 1.95693 1.83284 1.95929 1.87487 1.87870 1.94900 1.95008 1.86485 1.95316 1.87532 1.86556 2.12273 2.09549 2.06496 1.91315 1.92600 1.93602 1.89874 1.88910 1.90006 1.93726 1.91432 1.92583 1.88873 1.89753 1.89937 1.91959 1.95007 1.93542 1.87761 1.89166 1.88753 1.93413 1.91554 1.95485 1.88980 1.88981 1.87768 1.94226 1.92916 1.92438 1.92567 1.88126 1.85871 1.98731 1.95890 1.88289 1.90865 1.89301 1.82462 2.13530 2.11904 2.02879 1.90752 1.92687 1.94332 1.89287 1.86860 1.92303 -2.08583 1.97780 -0.05724 1.08489 -1.13466 3.11348 1.13348 -1.06909 -3.10381 -2.03838 2.04224 0.00752 0.03825 -3.10756 -3.07239 0.06498 3.05562 -1.13675 0.97047 -1.00928 1.08154 -3.09443 1.05267 -3.13970 -1.03248 -0.95848 -3.04469 1.14626 3.10846 1.02225 -1.06999 1.04878 -1.03744 -3.12967 3.06835 -1.13091 0.97625 -1.01396 1.06997 -3.10606 1.02878 3.11271 -1.06332 -0.97813 -3.06449 1.13431 3.10477 1.01842 -1.06597 1.05616 -1.03019 -3.11458 -0.10530 -2.25142 1.98133 3.04044 0.89433 -1.15611 2.50802 -1.59489 0.40600 -1.62705 0.55323 2.55412 0.39592 2.57620 -1.70609 -0.23686 2.91632 -2.44372 0.70946 1.85946 -1.27054 1.78406 -0.29654 -2.43840 -1.36900 2.83358 0.69172 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000101 0.000015 0.003408 0.000694 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.406299e-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 1 2 3 3 3 4 4 4 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 14 14 14 6 13 4 5 6 7 8 15 9 10 16 11 17 18 19 20 21 22 23 24 25 26 27 28 12 29 30 13 31 32 14 33 34 35 1.2783 1.2621 1.5044 1.4961 1.3881 1.547 1.5474 1.1062 1.5487 1.5491 1.1012 1.5439 1.1058 1.1011 1.1051 1.1047 1.106 1.1011 1.1053 1.1052 1.1045 1.1041 1.1052 1.1051 1.5371 1.106 1.1094 1.5264 1.1071 1.1128 1.5244 1.108 1.1011 1.1049 -DE/DX = 0.0001|-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 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 4 4 5 3 3 3 7 7 8 3 3 3 9 9 10 1 1 3 4 4 4 17 17 18 4 4 4 20 20 21 5 5 5 23 23 24 5 5 5 26 26 27 6 6 6 12 12 29 11 11 11 13 13 31 2 2 12 13 13 13 33 33 34 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 5 6 6 7 8 15 8 15 15 9 10 16 10 16 16 3 11 11 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 12 29 30 29 30 30 13 31 32 31 32 32 12 14 14 33 34 35 34 35 35 117.2172 119.5958 123.1655 111.9006 112.1245 105.0217 112.2504 107.4177 107.653 111.6641 111.738 106.8504 111.9072 107.4559 106.8768 121.6176 120.0645 118.3174 109.6174 110.353 110.9275 108.7856 108.2378 108.8636 111.0037 109.6867 110.336 108.2149 108.7153 108.8265 109.9977 111.7225 110.8919 107.5798 108.383 108.142 110.819 109.7473 112.0132 108.2751 108.2776 107.5803 111.2936 110.5147 110.2749 110.3407 107.7845 106.4839 113.8671 112.2387 107.8806 109.3522 108.4719 104.5339 122.3438 121.4122 116.2405 109.3076 110.399 111.3385 108.4587 107.0557 110.1771 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 6 6 6 4 4 4 6 6 6 4 4 5 5 3 3 3 8 8 8 15 15 15 3 3 3 7 7 7 15 15 15 3 3 3 10 10 10 16 16 16 3 3 3 9 9 9 16 16 16 1 1 1 3 3 3 6 6 6 29 29 29 30 30 30 11 11 31 31 32 32 2 2 2 12 12 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 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 7 8 15 7 8 15 9 10 16 9 10 16 1 11 1 11 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 12 29 30 12 29 30 13 31 32 13 31 32 13 31 32 2 14 2 14 2 14 33 34 35 33 34 -119.5134 113.3307 -3.2872 62.1196 -65.0363 178.3458 64.9337 -61.2643 -177.8364 -116.7626 117.0394 0.4673 2.2601 -178.0008 -176.0051 3.7341 175.0703 -65.1374 55.5972 -57.8417 61.9506 -177.3148 60.3058 -179.9018 -59.1673 -54.9272 -174.4641 65.6599 178.1048 58.5679 -61.3082 60.0966 -59.4403 -179.3164 175.835 -64.7606 55.9587 -58.0598 61.3446 -177.9361 58.9712 178.3756 -60.9051 -56.0376 -175.5721 65.0029 177.8975 58.363 -61.062 60.5185 -59.016 -178.441 -6.0636 -129.0316 113.504 174.193 51.2251 -66.2393 143.6348 -91.448 23.1842 -93.2975 31.6197 146.2519 22.5972 147.5143 -97.8534 -13.5522 167.1109 -139.9963 40.6669 106.5659 -72.7709 102.3118 -16.9119 -139.6202 -78.3447 162.4316 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 178.12319999999994 AuxInfo=1/0/N:7,8,9,10,14,12,11,4,5,13,6,3,2,1/E:(1,2,3,4)(8,9)/CRV:10.3,11.3,13.1,14.1/rA:35O1O1NCCC3CCCCCCC3CHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s3;s4;s4;s5;s5;s6;s11;s2s12;s13;s4;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.857281 0.000000 2.283568 5.213522 0.000000 2.784277 6.640376 1.505677 0.000000 3.659552 5.223070 1.496635 2.565272 0.000000 1.225515 4.256556 1.399638 2.512212 2.543790 0.000000 2.950446 7.254665 2.490965 1.532244 3.624913 3.074142 0.000000 2.948195 7.006391 2.495396 1.532597 3.604204 3.040023 2.533721 0.000000 4.645909 6.390841 2.493767 3.010788 1.533913 3.665132 3.665299 4.364340 0.000000 4.515483 5.782341 2.488136 3.155273 1.533392 3.488789 4.548248 3.687592 2.536776 0.000000 2.396022 2.770468 2.504800 3.897186 2.928451 1.520242 4.504489 4.415246 4.151801 3.803888 0.000000 2.751769 2.396072 3.778150 5.002994 4.392759 2.505036 5.278734 5.412234 5.473793 5.327881 1.526937 0.000000 4.201089 1.210933 5.010863 6.344645 5.327320 3.846147 6.742782 6.704576 6.447353 6.091875 2.519617 1.512218 0.000000 5.131523 2.377159 6.303829 7.544959 6.745302 5.041463 7.751231 7.851709 7.792886 7.570063 3.889230 2.545875 1.503107 0.000000 3.869569 7.301606 2.128414 1.123655 2.539590 3.412279 2.172301 2.170583 2.583286 2.875630 4.629669 5.876745 7.138581 8.415771 0.000000 3.837543 4.301576 2.135383 3.495947 1.128019 2.618812 4.393206 4.470576 2.159433 2.172193 2.382363 3.800767 4.516886 5.954034 3.632512 0.000000 3.839622 8.313955 3.450361 2.181338 4.501729 4.091704 1.093592 2.793869 4.396339 5.240641 5.558676 6.313168 7.789696 8.764888 2.517412 5.369629 0.000000 2.306817 6.898037 2.777908 2.182537 4.130308 2.823146 1.103068 2.791255 4.415229 5.119749 4.242641 4.728753 6.235478 7.096140 3.100310 4.709654 1.769592 0.000000 3.473856 7.282616 2.733579 2.188742 3.561205 3.377824 1.093760 3.494967 3.232810 4.715161 4.609138 5.366809 6.787317 7.785779 2.531814 4.225096 1.772691 1.767954 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1S 2S 35 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|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 1.13239 0.85929 0.96246 0.85336 1.31828 1.06329 1.04453 0.44536 0.20583 0.39032 1.13246 0.85923 0.97479 0.84237 1.35872 1.06956 0.97611 0.43580 0.22030 0.31773 1.15926 0.83098 0.81651 0.74911 0.94579 0.93864 1.17281 0.06100 0.07180 0.44851 1.17440 0.81416 0.73631 0.53993 0.79472 0.88000 0.89770 0.08822 0.04140 0.01017 1.17439 0.81416 0.73447 0.54935 0.93447 0.75794 0.88425 0.12033 0.04708 0.02969 1.17448 0.81406 0.78638 0.22898 0.88940 0.87506 0.74604 0.01413 0.03873 0.15282 1.17421 0.81428 0.72442 0.69797 0.93861 0.90847 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1.9807 5.9553 -6.0092 0.0539 -11.1575 4.6253 1.9807 24.5999 11.8041 17.2947 -6.0568 -42.3116 22.4448 9.7996 -2.0763 9.3958 7.9849 -3624.9999 -1066.3814 -467.3451 -93.3852 125.6117 10.7889 19.6625 70.4125 9.4618 -835.4246 -723.8784 -261.0072 36.5286 28.0061 1.8442 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 178.12319999999994 AuxInfo=1/0/N:7,8,9,10,14,12,11,4,5,13,6,3,2,1/E:(1,2,3,4)(8,9)/CRV:10.3,11.3,13.1,14.1/rA:35O1O1NCCC3CCCCCCC3CHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s3;s4;s4;s5;s5;s6;s11;s2s12;s13;s4;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.681214 0.000000 2.328342 5.145296 0.000000 2.810176 6.506394 1.504383 0.000000 3.707945 5.261718 1.496146 2.561343 0.000000 1.278300 4.174239 1.388062 2.500500 2.537198 0.000000 3.015516 7.261121 2.528349 1.547007 3.655289 3.090755 0.000000 3.033196 6.749541 2.531971 1.547353 3.607817 3.120716 2.569116 0.000000 4.673652 6.429402 2.519446 3.134459 1.548680 3.594567 3.762693 4.503256 0.000000 4.634977 5.862537 2.520918 3.100895 1.549124 3.597981 4.508901 3.643801 2.566793 0.000000 2.448525 2.858502 2.518659 3.912987 2.942087 1.543942 4.507509 4.556367 3.978473 4.039882 0.000000 2.765044 2.446206 3.827191 5.037561 4.464428 2.543662 5.367400 5.491517 5.423036 5.531769 1.537135 0.000000 4.107010 1.262080 5.008801 6.303284 5.393209 3.824281 6.807475 6.615994 6.450852 6.246719 2.567346 1.526376 0.000000 5.135398 2.433519 6.368097 7.586917 6.845421 5.095418 7.908158 7.864774 7.813901 7.758917 3.944365 2.590576 1.524381 0.000000 3.872517 7.164552 2.085525 1.106174 2.490151 3.362995 2.154376 2.157785 2.732208 2.728523 4.601929 5.881468 7.084062 8.434541 0.000000 3.851634 4.379796 2.099086 3.461972 1.101168 2.576979 4.455879 4.401535 2.152696 2.145419 2.352824 3.871709 4.603706 6.065110 3.559944 0.000000 3.923712 8.292587 3.475295 2.182815 4.504485 4.121529 1.105793 2.796227 4.504958 5.131912 5.580601 6.418979 7.851679 8.934492 2.483839 5.404465 0.000000 2.386424 6.914405 2.829822 2.188714 4.179454 2.868693 1.101074 2.838298 4.486056 5.134249 4.273570 4.839285 6.313451 7.275539 3.077553 4.793198 1.794246 0.000000 3.550562 7.415671 2.765862 2.199038 3.587842 3.380591 1.105101 3.529688 3.279897 4.659449 4.567112 5.476578 6.936180 8.018216 2.495702 4.332068 1.791344 1.794557 0.000000 3.565432 6.528991 2.766527 2.200042 3.503038 3.417530 3.530144 1.104746 4.603324 3.115859 4.638605 5.670238 6.600500 7.932101 2.506717 4.231689 3.803474 3.853350 4.374856 0.000000 3.944059 7.849919 3.478230 2.184140 4.462792 4.147383 2.803206 1.105964 5.136492 4.384429 5.622340 6.527462 7.689534 8.900654 2.483144 5.357233 2.575017 3.181389 3.805270 1.790937 0.000000 2.413142 6.363816 2.838166 2.188855 4.142399 2.908115 2.833011 1.101143 5.148312 4.371428 4.334339 4.988173 6.106806 7.233716 3.079952 4.748136 3.163530 2.657937 3.852469 1.792662 1.794900 0.000000 5.642410 6.744106 3.469599 4.153341 2.188771 4.482890 4.855180 5.427453 1.105250 2.799683 4.600262 6.061457 6.913904 8.290675 3.634432 2.480190 5.549155 5.590856 4.342360 5.375222 6.051681 6.116277 0.000000 4.995721 7.350793 2.840834 2.886276 2.210595 4.092545 3.399624 4.253547 1.105167 2.852077 4.788415 6.203754 7.329458 8.686473 2.187784 3.090107 3.909720 4.317781 2.929380 4.443597 4.667502 5.043075 1.783488 0.000000 4.529969 6.354014 2.759735 3.459820 2.199588 3.525197 3.686386 4.942620 1.104470 3.528125 3.793112 5.077429 6.195515 7.439241 3.305706 2.505983 4.524659 4.261717 2.974811 5.225002 5.594834 5.424673 1.792032 1.789242 0.000000 4.460617 5.336984 2.760851 3.407415 2.198781 3.529744 4.909388 3.535130 3.527105 1.104103 3.900468 5.271936 5.826582 7.338976 3.300352 2.493630 5.546655 5.364779 5.244655 2.781319 4.370654 4.101444 3.805299 3.870083 4.373013 0.000000 5.607266 6.197071 3.468425 4.128294 2.185916 4.481956 5.456446 4.736468 2.798291 1.105213 4.648138 6.153670 6.716681 8.232267 3.633603 2.468088 6.072586 6.124556 5.463815 4.167996 5.427247 5.475350 2.576296 3.182827 3.803841 1.790487 0.000000 4.964667 6.838300 2.848721 2.855486 2.214556 4.101914 4.253790 3.285137 2.854298 1.105067 4.846700 6.308659 7.145481 8.638812 2.189687 3.087143 4.657162 5.026020 4.486784 2.780477 3.784390 4.210975 3.181329 2.695747 3.873802 1.790396 1.783383 0.000000 3.217979 3.367493 2.772874 4.207648 2.806564 2.191801 4.676555 5.147214 3.472641 4.111304 1.106045 2.183589 3.104508 4.373701 4.727097 2.077324 5.773064 4.580301 4.472400 5.271279 6.162066 5.083075 3.977151 4.406228 3.105257 4.228702 4.541875 4.953406 0.000000 3.134306 2.335962 2.871070 4.292458 2.958225 2.191266 5.182765 4.738843 4.220010 3.687957 1.109410 2.152977 2.561176 4.078541 4.861284 2.206830 6.204464 5.057951 5.325802 4.557251 5.839067 4.593594 4.668722 5.069965 4.280192 3.337468 4.185779 4.617596 1.774956 0.000000 3.214099 3.245165 4.313995 5.458237 4.953702 3.086783 5.506773 6.094777 5.645288 6.204085 2.208271 1.107068 2.162252 2.717456 6.296545 4.385183 6.564938 4.918936 5.452853 6.419143 7.070704 5.596765 6.294665 6.421165 5.090597 6.097371 6.796746 6.946273 2.407077 3.042890 0.000000 2.222106 3.068648 3.901789 4.866135 4.840731 2.518168 5.122550 5.070593 5.886888 5.807465 2.156754 1.112832 2.155130 2.940446 5.833128 4.451417 6.092290 4.440016 5.423255 5.326699 6.054432 4.383651 6.648453 6.524355 5.598504 5.453900 6.572987 6.454934 3.024254 2.731559 1.755657 0.000000 5.659060 3.037874 6.744904 8.010523 7.121089 5.523826 8.221027 8.470772 7.908233 8.163067 4.277674 2.995253 2.160591 1.107951 8.813770 6.289836 9.276481 7.614552 8.186774 8.596871 9.503097 7.899798 8.326857 8.824470 7.413671 7.868682 8.563657 9.068740 4.440261 4.534432 2.749923 3.562057 0.000000 5.975450 2.585035 7.147394 8.383383 7.544827 5.913216 8.821779 8.548860 8.598579 8.311397 4.733746 3.507987 2.169421 1.101140 9.208634 6.718190 9.836749 8.209662 8.981832 8.507212 9.596685 7.912506 9.008604 9.494626 8.305893 7.790347 8.727223 9.226114 5.203854 4.648294 3.784105 3.796283 1.792380 0.000000 4.901621 3.253656 6.489727 7.556635 7.186934 5.134627 7.730335 7.743682 8.155001 8.141000 4.251777 2.744604 2.184089 1.104887 8.493077 6.534532 8.702494 6.974852 7.911380 7.920183 8.720252 6.996143 8.751712 8.938366 7.741470 7.714842 8.732666 8.929885 4.793152 4.555042 2.754129 2.705967 1.779446 1.809026 0.000000 1.0388191 0.3324611 0.2921475 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= 180 180 180 180 180 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 8001 NPrTT= 39697 LenC2= 7380 LenP2D= 24228. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 3.00D-03 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 178 178 178 178 178 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -635.693776081246 -635.692756982583 0.001019098662 -635.990543831389 -0.297786848806 -635.878648264117 0.111895567273 -636.096545205063 -0.217896940946 -636.127511463393 -0.030966258330 -636.129485981276 -0.001974517883 -636.129711806186 -0.000225824910 -636.129722965696 -0.000011159510 -636.129812235257 -0.000089269561 -636.129812516446 -0.000000281188 -636.129812542525 -0.000000026079 -636.129812593110 -0.000000050586 -636.129812614861 -0.000000021751 -636.129812615352 -0.000000000491 -636.129812615401 -0.000000000048 -636.129812615413 -0.000000000012 -636.129812615 17 6.335026460678e+02 -3.396071909147e+03 1.169732461832e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853859. IVT= 120176 IEndB= 120176 NGot= 939524096 MDV= 800734390 LenX= 800734390 LenY= 800700825 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.69248744e-01 3.59431680e-01 5.54349801e-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 8 8 7 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 0.008200401 -0.070515097 -0.005464416 0.000527247 0.069111142 -0.032908492 0.003575877 0.009888067 0.001379145 0.001614132 0.004441387 0.000091474 0.008801838 -0.000608402 0.001378548 -0.017419835 0.060103404 0.006067245 0.003595893 -0.007530855 0.004043180 0.003751953 -0.006788165 -0.005127764 -0.000338783 0.001371116 0.005095782 0.001424645 0.003160742 -0.005189710 0.002478970 0.010847329 -0.000716958 -0.007674635 -0.007850942 -0.001407306 -0.000487284 -0.059817307 0.029636808 0.018497770 -0.002045765 -0.000555065 0.009910505 -0.006641984 -0.001506448 -0.016149744 -0.006011502 -0.003143517 -0.008282255 -0.002318423 -0.000483108 -0.000373752 0.001477542 -0.002001735 -0.000668047 0.005200536 0.005917615 -0.000921240 0.006023809 -0.004911595 -0.008120494 -0.002214947 0.000910776 -0.000099665 0.000825263 0.001866979 0.000545548 0.006342345 -0.000502947 -0.004829297 -0.000237580 -0.001518251 0.003188388 -0.002154111 0.003927044 0.004274634 -0.001591109 -0.003291426 -0.000117849 0.006738241 0.001133491 -0.006173283 -0.002597197 0.001095675 0.003356131 -0.005558476 -0.002127650 0.000324608 -0.001298529 0.003659942 0.001926318 0.000629525 -0.000492028 0.000874336 0.004696622 0.002015805 -0.002399714 -0.002310310 0.005956234 -0.000151833 0.002703767 -0.001158778 -0.002661485 -0.005470135 -0.001668549 0.070515097 0.014318380 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -636.143749867346 -636.143903078803 -0.000153211456 -636.143901735388 0.000001343414 -636.143876826262 0.000024909126 -636.143876613393 0.000000212870 -636.143877026308 -0.000000412915 -636.143877195257 -0.000000168949 -636.143877205040 -0.000000009783 -636.143877207335 -0.000000002295 -636.143877207536 -0.000000000201 -636.143877207570 -0.000000000035 -636.143877208 11 6.328842375257e+02 -3.377840780901e+03 1.161011155900e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853859. IVT= 120176 IEndB= 120176 NGot= 939524096 MDV= 800734390 LenX= 800734390 LenY= 800700825 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= 16653 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 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 -18.752539 -18.721117 -14.023748 -9.989657 -9.988644 -9.949868 -9.938482 -9.903360 -9.900041 -9.898265 -9.896966 -9.895489 -9.875911 -9.875025 -0.947328 -0.933921 -0.846757 -0.723849 -0.716540 -0.693236 -0.670136 -0.630688 -0.610079 -0.602664 -0.554498 -0.548415 -0.470507 -0.459670 -0.457773 -0.428219 -0.419037 -0.407798 -0.398926 -0.388843 -0.386061 -0.381956 -0.369280 -0.363154 -0.358731 -0.350401 -0.345250 -0.338525 -0.331538 -0.326387 -0.320081 -0.317330 -0.312584 -0.302562 -0.298363 -0.290177 -0.288445 -0.285219 -0.201207 -0.198726 -0.190097 -0.058274 -0.015522 0.064790 0.080963 0.085863 0.091776 0.099110 0.107484 0.111481 0.113278 0.121051 0.122107 0.125478 0.135444 0.138044 0.149423 0.153996 0.157937 0.158640 0.159804 0.167674 0.178290 0.179072 0.182592 0.188839 0.197460 0.203579 0.211408 0.214650 0.218244 0.224573 0.227675 0.229989 0.243483 0.253309 0.259679 0.268544 0.280872 0.283363 0.294082 0.301985 0.307947 0.314230 0.322994 0.329659 0.335471 0.340894 0.347201 0.363104 0.368321 0.380253 0.385175 0.416508 0.420264 0.424651 0.428160 0.436564 0.448044 0.451971 0.480986 0.492358 0.502717 0.519967 0.533366 0.535319 0.569601 0.570655 0.591444 0.624278 0.670026 0.693905 0.726321 0.741121 0.773652 0.803799 0.814461 0.836700 0.854965 0.873276 0.884832 0.898364 0.911123 0.935562 0.948877 0.972492 0.988588 0.994864 1.006600 1.040390 1.060307 1.070336 1.086029 1.096552 1.097706 1.104191 1.109843 1.131554 1.149903 1.155052 1.171414 1.182342 1.187652 1.226192 1.228800 1.264630 1.275633 1.305870 1.341044 1.416352 1.438364 1.520486 1.636896 1.732753 22.399873 22.453154 22.498119 22.536088 22.613191 22.615142 22.619468 22.634973 22.658877 22.661548 22.683948 31.540827 41.525931 41.589347 29.117399 29.117476 22.046333 15.958472 15.957871 15.960328 15.960740 15.955661 15.955175 15.954838 15.956602 15.956574 15.956238 15.956292 2.632752 2.404352 2.016775 1.414240 1.531048 1.523385 1.444061 1.340983 1.359926 1.480858 1.561824 1.410173 1.530949 1.394676 1.242317 0.998727 1.307297 1.114292 1.112741 1.216515 1.313420 1.132568 1.430700 1.055723 1.353895 1.348094 1.145567 1.230917 1.313630 1.250667 1.323893 1.398014 1.539635 1.424109 1.392382 1.326411 1.446845 1.487564 2.271271 2.028572 2.380353 2.025066 2.100099 1.070116 1.110601 1.121409 1.065935 1.893148 1.158880 1.254733 1.162981 1.274159 1.108863 1.043100 1.219631 1.064763 1.124619 1.045542 1.224241 1.006576 1.275194 1.178019 1.200742 0.928951 1.240903 1.227094 1.092438 1.025862 1.214780 1.255691 1.332003 1.397155 1.344328 1.508330 1.689590 1.126965 1.518231 1.394791 1.451552 1.714675 1.682831 1.450490 1.654496 1.553864 1.676972 1.457336 1.324448 1.962261 1.236379 2.128839 2.041127 2.139483 1.873617 2.037219 2.511145 2.249191 2.810421 1.964671 2.052924 2.699667 1.863513 2.609308 2.875934 2.840645 1.710352 1.906583 1.787756 2.070499 2.029951 2.213948 2.389893 2.248358 2.403418 2.492194 2.642530 2.545904 2.729590 2.724544 2.828933 2.788443 2.926423 3.046913 2.686692 2.928477 3.095880 3.015503 3.037932 2.917010 2.836049 2.767015 2.757973 2.590264 2.654563 2.596986 2.684474 2.620917 2.717643 2.743561 2.772745 2.653045 2.696864 2.624310 2.688167 2.691007 2.709989 2.652681 2.689360 2.647194 3.050725 2.902499 2.953277 3.898686 5.020210 5.208535 57.413300 57.408077 57.413099 57.413970 57.403081 57.382697 57.395694 57.376200 57.387276 57.388513 57.380124 80.071491 105.846396 105.843858 6.328842375257D+02 PT4565.400S Thu Feb 1 12:16:55 2018 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 O O N 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 -0.275100 -0.187055 -0.194406 0.022997 -0.046151 0.279911 -0.726396 -0.732815 -0.694625 -0.685664 -0.535822 -0.501804 0.227721 -0.796473 0.185220 0.199503 0.210334 0.273475 0.216015 0.220501 0.212066 0.272306 0.224693 0.210743 0.230089 0.231855 0.219617 0.218074 0.223907 0.256131 0.237043 0.271865 0.238053 0.252422 0.241771 0.00000 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31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|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 1.13249 0.85922 0.96622 0.87607 1.30816 1.02879 1.04657 0.46088 0.23170 0.40432 1.13255 0.85916 0.97706 0.86587 1.33834 1.01933 1.00766 0.45504 0.27527 0.29883 1.15925 0.83100 0.81775 0.74059 0.95103 0.94155 1.16786 0.04735 0.06964 0.44110 1.17441 0.81416 0.73632 0.54206 0.79604 0.88166 0.89159 0.08912 0.04070 0.02131 1.17439 0.81416 0.73430 0.56153 0.94516 0.75477 0.87858 0.14091 0.05020 0.05119 1.17456 0.81416 0.78742 0.25261 0.87965 0.86003 0.73309 0.02310 0.03164 0.16834 1.17424 0.81429 0.72356 0.70695 0.93250 0.90486 0.87442 0.22385 0.19469 0.15975 1.17424 0.81430 0.72372 0.70601 0.93232 0.91696 0.86240 0.22049 0.21357 0.14130 1.17426 0.81432 0.72603 0.68443 0.90957 0.91727 0.87938 0.20288 0.20755 0.15323 1.17425 0.81432 0.72590 0.68662 0.91168 0.91339 0.88188 0.20456 0.20212 0.15591 1.17422 0.81416 0.71895 0.67855 0.85109 0.90325 0.93587 0.10432 0.16492 0.20952 1.17423 0.81414 0.72337 0.65922 0.85904 0.91933 0.91291 0.06008 0.18123 0.21397 1.17473 0.81393 0.79679 0.34432 0.92753 0.76394 0.72992 0.04251 0.06650 0.10806 1.17421 0.81428 0.72799 0.71238 0.88630 0.91861 0.93037 0.16439 0.20504 0.23531 0.52190 0.29050 0.52232 0.22951 0.51019 0.28401 0.50565 0.22360 0.51153 0.27651 0.51194 0.27136 0.51022 0.28554 0.50561 0.22413 0.50930 0.27293 0.51104 0.27534 0.50998 0.26458 0.50963 0.25810 0.50933 0.27302 0.51124 0.27631 0.51181 0.25800 0.50150 0.22331 0.50895 0.25984 0.49308 0.21548 0.50220 0.26093 0.50555 0.24033 0.50623 0.25623 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 O O N 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 -0.314430 -0.229115 -0.167131 0.012649 -0.105189 0.275390 -0.709109 -0.705284 -0.668916 -0.670643 -0.554848 -0.517503 0.231767 -0.768890 0.187601 0.248169 0.205799 0.270756 0.211966 0.216693 0.204233 0.270256 0.217770 0.213618 0.225439 0.232275 0.217645 0.212448 0.230195 0.275197 0.231211 0.291442 0.236868 0.254128 0.237544 0.00000 -6.42745177e-01 5.94399895e-01 8.83611428e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.6337 1.5108 2.2459 3.1616 -78.3470 -91.5466 -89.0630 -9.4352 7.6505 2.6036 7.9719 -5.2278 -2.7441 -9.4352 7.6505 2.6036 34.2205 19.3193 26.2512 -3.1822 -33.9822 31.9277 2.8985 -1.0629 10.3915 9.9833 -3593.2617 -1052.0306 -519.3580 -43.7417 155.6404 32.5326 9.5839 86.8091 7.6801 -825.3967 -757.0536 -271.6649 42.0378 33.7368 5.5709 0 -636.1438772 9.379E-9 2.334E-5 5.9269198,-3.8867264,-2.0401934,-7.0148346,5.687958,1.9357023 C01 [X(C11H21N1O2)] -0.6427452 0.5943999 0.8836114 @ 0.000023204 -0.000070379 0.000022552 -0.000009111 0.000082933 -0.000066157 0.000007967 0.000067216 0.000034058 -0.000013279 -0.000010918 -0.000006688 0.000021036 0.000006960 -0.000000362 -0.000007667 0.000030270 -0.000072270 0.000008377 -0.000008472 0.000007879 0.000004298 -0.000002810 0.000006573 -0.000004243 -0.000009444 0.000005332 -0.000000141 -0.000010233 0.000005623 -0.000010034 0.000061833 0.000016277 -0.000013657 -0.000026411 0.000049244 0.000005070 -0.000052827 0.000053009 -0.000011212 -0.000035633 -0.000013059 0.000030227 -0.000011459 -0.000015046 -0.000019445 -0.000016631 0.000014283 -0.000015890 -0.000008399 0.000000362 0.000011744 -0.000004364 -0.000001353 0.000000961 0.000012749 0.000021083 -0.000001201 0.000022504 -0.000008995 -0.000016960 -0.000010529 0.000004903 -0.000002217 -0.000006970 0.000002210 0.000007237 0.000008623 -0.000009416 -0.000014404 0.000003317 0.000009573 0.000014329 -0.000007096 0.000015144 0.000006260 -0.000011130 -0.000010549 -0.000003202 0.000017726 0.000003508 -0.000025984 -0.000023366 0.000005967 0.000019085 -0.000001622 0.000004559 -0.000015390 -0.000029843 -0.000010036 -0.000006131 0.000006744 -0.000013755 0.000005306 0.000005273 -0.000032254 0.000002666 0.000028118 0.000003692 0.000018027 0.000007960 -0.000021416 0.000004372 -0.000003692 -0.000004472 178.12319999999994 AuxInfo=1/0/N:7,8,9,10,14,12,11,4,5,13,6,3,2,1/E:(1,2,3,4)(8,9)/CRV:10.3,11.3,13.1,14.1/rA:35O1O1NCCC3CCCCCCC3CHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s3;s4;s4;s5;s5;s6;s11;s2s12;s13;s4;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000245460 EM64L-G09RevD.01 1-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C11H21NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 178.12319999999994 0 1 AuxInfo=1/0/N:7,8,9,10,14,12,11,4,5,13,6,3,2,1/E:(1,2,3,4)(8,9)/CRV:10.3,11.3,13.1,14.1/rA:35O1O1NCCC3CCCCCCC3CHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s3;s4;s4;s5;s5;s6;s11;s2s12;s13;s4;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6461.inp" -scrdir="/scratch/" chk=000245460-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 000245460 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 16 16 14 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 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000140 0.000043 0.101048 0.029164 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.957551e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 947.8015382376 182 420 182 55 55 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 35 35 35 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 0 178.12319999999994 AuxInfo=1/0/N:7,8,9,10,14,12,11,4,5,13,6,3,2,1/E:(1,2,3,4)(8,9)/CRV:10.3,11.3,13.1,14.1/rA:35O1O1NCCC3CCCCCCC3CHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s3;s4;s4;s5;s5;s6;s11;s2s12;s13;s4;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.681214 0.000000 2.328341 5.145296 0.000000 2.810176 6.506395 1.504383 0.000000 3.707944 5.261718 1.496146 2.561343 0.000000 1.278299 4.174240 1.388063 2.500500 2.537198 0.000000 3.015516 7.261122 2.528349 1.547007 3.655289 3.090754 0.000000 3.033195 6.749541 2.531970 1.547353 3.607817 3.120716 2.569115 0.000000 4.673652 6.429402 2.519446 3.134458 1.548680 3.594568 3.762693 4.503255 0.000000 4.634976 5.862536 2.520918 3.100894 1.549124 3.597981 4.508901 3.643800 2.566792 0.000000 2.448525 2.858502 2.518660 3.912988 2.942086 1.543942 4.507509 4.556367 3.978474 4.039882 0.000000 2.765044 2.446206 3.827192 5.037562 4.464428 2.543661 5.367400 5.491516 5.423036 5.531768 1.537135 0.000000 4.107010 1.262081 5.008801 6.303284 5.393209 3.824280 6.807475 6.615994 6.450852 6.246718 2.567346 1.526376 0.000000 5.135398 2.433519 6.368097 7.586918 6.845420 5.095418 7.908158 7.864773 7.813901 7.758917 3.944364 2.590576 1.524381 0.000000 3.872516 7.164552 2.085525 1.106173 2.490151 3.362995 2.154375 2.157785 2.732207 2.728524 4.601929 5.881468 7.084062 8.434541 0.000000 3.851634 4.379796 2.099086 3.461972 1.101168 2.576980 4.455880 4.401534 2.152697 2.145419 2.352824 3.871709 4.603705 6.065109 3.559944 0.000000 3.923712 8.292587 3.475295 2.182815 4.504485 4.121529 1.105793 2.796227 4.504958 5.131912 5.580602 6.418979 7.851679 8.934492 2.483839 5.404465 0.000000 2.386424 6.914405 2.829822 2.188714 4.179454 2.868692 1.101074 2.838297 4.486056 5.134248 4.273570 4.839285 6.313451 7.275538 3.077552 4.793198 1.794246 0.000000 3.550562 7.415672 2.765862 2.199038 3.587842 3.380591 1.105101 3.529688 3.279896 4.659448 4.567113 5.476578 6.936180 8.018216 2.495701 4.332068 1.791344 1.794557 0.000000 3.565432 6.528991 2.766527 2.200042 3.503037 3.417530 3.530143 1.104746 4.603323 3.115859 4.638605 5.670238 6.600499 7.932101 2.506717 4.231689 3.803474 3.853350 4.374856 0.000000 3.944059 7.849918 3.478229 2.184139 4.462792 4.147383 2.803205 1.105965 5.136491 4.384429 5.622340 6.527462 7.689534 8.900654 2.483144 5.357233 2.575017 3.181388 3.805270 1.790937 0.000000 2.413142 6.363816 2.838165 2.188855 4.142399 2.908115 2.833010 1.101143 5.148311 4.371428 4.334339 4.988173 6.106806 7.233716 3.079952 4.748136 3.163530 2.657937 3.852469 1.792662 1.794899 0.000000 5.642410 6.744106 3.469600 4.153341 2.188771 4.482890 4.855181 5.427453 1.105250 2.799684 4.600262 6.061457 6.913904 8.290675 3.634432 2.480191 5.549156 5.590856 4.342360 5.375222 6.051681 6.116277 0.000000 4.995720 7.350793 2.840834 2.886276 2.210596 4.092545 3.399624 4.253547 1.105166 2.852077 4.788415 6.203753 7.329457 8.686473 2.187785 3.090107 3.909721 4.317781 2.929380 4.443597 4.667502 5.043075 1.783488 0.000000 4.529969 6.354015 2.759736 3.459820 2.199589 3.525198 3.686387 4.942620 1.104471 3.528125 3.793113 5.077428 6.195514 7.439240 3.305706 2.505983 4.524660 4.261718 2.974812 5.225002 5.594835 5.424673 1.792033 1.789243 0.000000 4.460616 5.336984 2.760851 3.407414 2.198780 3.529744 4.909387 3.535130 3.527104 1.104102 3.900468 5.271936 5.826582 7.338976 3.300351 2.493629 5.546655 5.364778 5.244655 2.781319 4.370653 4.101444 3.805298 3.870083 4.373013 0.000000 5.607265 6.197071 3.468425 4.128294 2.185916 4.481957 5.456445 4.736468 2.798290 1.105214 4.648138 6.153670 6.716681 8.232267 3.633603 2.468088 6.072586 6.124556 5.463814 4.167996 5.427246 5.475350 2.576295 3.182826 3.803841 1.790487 0.000000 4.964667 6.838300 2.848721 2.855485 2.214556 4.101914 4.253790 3.285137 2.854297 1.105067 4.846700 6.308659 7.145480 8.638812 2.189687 3.087143 4.657162 5.026020 4.486783 2.780477 3.784389 4.210975 3.181329 2.695747 3.873802 1.790396 1.783383 0.000000 3.217979 3.367493 2.772875 4.207649 2.806565 2.191801 4.676555 5.147214 3.472641 4.111304 1.106045 2.183589 3.104507 4.373701 4.727098 2.077324 5.773064 4.580301 4.472400 5.271279 6.162066 5.083075 3.977151 4.406228 3.105257 4.228703 4.541875 4.953406 0.000000 3.134305 2.335962 2.871070 4.292458 2.958225 2.191266 5.182764 4.738842 4.220010 3.687956 1.109409 2.152976 2.561176 4.078541 4.861284 2.206830 6.204463 5.057950 5.325801 4.557251 5.839066 4.593593 4.668722 5.069964 4.280192 3.337468 4.185779 4.617596 1.774956 0.000000 3.214099 3.245166 4.313995 5.458237 4.953701 3.086782 5.506773 6.094776 5.645288 6.204085 2.208271 1.107068 2.162252 2.717456 6.296545 4.385183 6.564937 4.918936 5.452853 6.419143 7.070703 5.596765 6.294665 6.421164 5.090597 6.097371 6.796747 6.946273 2.407076 3.042890 0.000000 2.222106 3.068648 3.901789 4.866135 4.840730 2.518168 5.122550 5.070593 5.886888 5.807465 2.156755 1.112832 2.155130 2.940446 5.833128 4.451417 6.092290 4.440016 5.423255 5.326699 6.054432 4.383651 6.648454 6.524355 5.598504 5.453900 6.572987 6.454934 3.024254 2.731559 1.755657 0.000000 5.659060 3.037875 6.744905 8.010524 7.121089 5.523827 8.221027 8.470772 7.908233 8.163067 4.277674 2.995254 2.160591 1.107952 8.813771 6.289836 9.276481 7.614552 8.186775 8.596872 9.503097 7.899798 8.326858 8.824470 7.413671 7.868682 8.563658 9.068741 4.440261 4.534433 2.749923 3.562058 0.000000 5.975450 2.585035 7.147394 8.383383 7.544827 5.913215 8.821779 8.548860 8.598579 8.311396 4.733745 3.507987 2.169421 1.101139 9.208633 6.718189 9.836748 8.209662 8.981832 8.507212 9.596685 7.912506 9.008603 9.494625 8.305893 7.790347 8.727223 9.226114 5.203853 4.648294 3.784104 3.796283 1.792380 0.000000 4.901621 3.253657 6.489727 7.556636 7.186934 5.134626 7.730334 7.743681 8.155002 8.141000 4.251777 2.744604 2.184089 1.104887 8.493076 6.534532 8.702494 6.974852 7.911379 7.920183 8.720252 6.996143 8.751712 8.938366 7.741470 7.714843 8.732667 8.929886 4.793151 4.555042 2.754129 2.705967 1.779446 1.809026 0.000000 C11H21NO2 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 0 178.12319999999994 AuxInfo=1/0/N:7,8,9,10,14,12,11,4,5,13,6,3,2,1/E:(1,2,3,4)(8,9)/CRV:10.3,11.3,13.1,14.1/rA:35O1O1NCCC3CCCCCCC3CHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s3;s4;s4;s5;s5;s6;s11;s2s12;s13;s4;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0388192 0.3324611 0.2921475 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= 8001 NPrTT= 39697 LenC2= 7380 LenP2D= 24228. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 3.00D-03 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 179 179 179 179 179 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -635.712992569524 -635.642778427409 0.070214142115 -635.981064440587 -0.338286013178 -635.950413727223 0.030650713364 -636.083169676538 -0.132755949315 -636.142120301599 -0.058950625060 -636.143551261116 -0.001430959517 -636.143841189606 -0.000289928490 -636.143857289731 -0.000016100126 -636.143858224878 -0.000000935147 -636.143862102808 -0.000003877931 -636.143862355374 -0.000000252566 -636.143862288864 0.000000066509 -636.143862372021 -0.000000083156 -636.143862377370 -0.000000005349 -636.143862377452 -0.000000000082 -636.143862377497 -0.000000000045 -636.143862377512 -0.000000000015 -636.143862378 18 6.328842469494e+02 -3.377840776813e+03 1.161011129248e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=141854167. IVT= 120484 IEndB= 120484 NGot= 939524096 MDV= 800734082 LenX= 800734082 LenY= 800700517 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= 16653 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 939523560 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=141743870. 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 6.99D-15 1.00D-09 XBig12= 1.63D+02 5.51D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 6.99D-15 1.00D-09 XBig12= 6.81D+01 1.65D+00. 105 vectors produced by pass 2 Test12= 6.99D-15 1.00D-09 XBig12= 1.06D-01 2.42D-02. 105 vectors produced by pass 3 Test12= 6.99D-15 1.00D-09 XBig12= 3.75D-05 5.96D-04. 44 vectors produced by pass 4 Test12= 6.99D-15 1.00D-09 XBig12= 1.96D-09 5.95D-06. 3 vectors produced by pass 5 Test12= 6.99D-15 1.00D-09 XBig12= 7.66D-14 2.21D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 467 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 133.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 158.800 3.855 132.390 1.829 3.594 110.367 222.858 13.829 244.674 1.241 13.590 181.116 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1939.600S Thu Feb 1 12:25:09 2018 -18.75253 -18.72111 -14.02377 -9.98967 -9.98864 -9.94987 -9.93849 -9.90336 -9.90004 -9.89826 -9.89697 -9.89549 -9.87591 -9.87503 -0.94732 -0.93392 -0.84676 -0.72385 -0.71654 -0.69324 -0.67013 -0.63069 -0.61008 -0.60267 -0.55450 -0.54842 -0.47050 -0.45967 -0.45777 -0.42822 -0.41904 -0.40780 -0.39893 -0.38884 -0.38606 -0.38196 -0.36928 -0.36316 -0.35873 -0.35040 -0.34525 -0.33853 -0.33154 -0.32639 -0.32008 -0.31733 -0.31258 -0.30256 -0.29836 -0.29018 -0.28845 -0.28522 -0.20120 -0.19873 -0.19009 -0.05827 -0.01552 0.06479 0.08097 0.08587 0.09178 0.09911 0.10748 0.11148 0.11328 0.12105 0.12210 0.12549 0.13545 0.13804 0.14942 0.15400 0.15793 0.15864 0.15980 0.16767 0.17829 0.17907 0.18259 0.18884 0.19746 0.20358 0.21141 0.21465 0.21825 0.22457 0.22767 0.22999 0.24348 0.25332 0.25969 0.26854 0.28087 0.28336 0.29408 0.30197 0.30795 0.31424 0.32300 0.32966 0.33547 0.34090 0.34720 0.36311 0.36832 0.38026 0.38520 0.41652 0.42027 0.42465 0.42816 0.43658 0.44806 0.45197 0.48097 0.49235 0.50272 0.51998 0.53332 0.53531 0.56956 0.57066 0.59140 0.62428 0.67002 0.69389 0.72633 0.74110 0.77366 0.80379 0.81445 0.83670 0.85493 0.87326 0.88483 0.89837 0.91110 0.93556 0.94887 0.97249 0.98858 0.99486 1.00658 1.04039 1.06030 1.07034 1.08603 1.09655 1.09770 1.10419 1.10985 1.13154 1.14990 1.15505 1.17141 1.18234 1.18765 1.22619 1.22880 1.26462 1.27563 1.30587 1.34103 1.41636 1.43837 1.52048 1.63691 1.73274 22.39987 22.45315 22.49812 22.53608 22.61319 22.61514 22.61947 22.63497 22.65887 22.66155 22.68395 31.54081 41.52594 41.58935 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 O O N 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 -0.314389 -0.229139 -0.167223 0.012553 -0.105089 0.275362 -0.709005 -0.705249 -0.668874 -0.670613 -0.554894 -0.517467 0.231826 -0.768887 0.187635 0.248152 0.205785 0.270741 0.211950 0.216677 0.204217 0.270250 0.217763 0.213616 0.225428 0.232263 0.217631 0.212430 0.230214 0.275206 0.231188 0.291423 0.236859 0.254120 0.237539 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 O O N C C C C C C C C C C C -0.314389 -0.229139 -0.167223 0.200189 0.143063 0.275362 -0.020529 -0.014104 -0.012068 -0.008290 -0.049474 0.005144 0.231826 -0.040368 0.00000 7.05334144e-01 5.38014365e-01 -8.71970029e-01 1.58799905e+02 3.85456389e+00 1.32390158e+02 1.82871059e+00 3.59376414e+00 1.10366949e+02 -10.2843 -8.8939 -0.0008 -0.0005 0.0003 4.0350 16.8638 35.1826 54.4307 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.4755 35.0044 54.4175 71.5319 78.4596 86.9337 99.7580 155.7859 168.7542 190.8438 196.9131 211.9281 215.0923 225.5050 232.1198 256.6798 310.1659 328.8638 332.4087 376.9101 442.9594 462.1574 471.3615 479.6127 520.7217 569.6489 590.7294 604.1122 706.6598 782.1993 835.3380 852.6890 880.5775 915.3456 921.1026 926.2018 935.5203 938.7807 944.7475 972.0699 1030.0671 1046.2331 1084.5827 1128.8373 1134.8931 1147.7179 1153.8905 1159.4991 1169.6279 1176.3932 1206.4348 1230.0050 1276.2074 1312.6191 1315.0371 1324.8140 1342.2628 1368.7067 1368.8855 1369.4303 1380.0603 1384.0390 1396.4221 1419.2641 1439.0348 1443.1515 1454.3424 1456.5868 1456.9775 1464.1601 1468.2697 1468.8941 1477.0573 1484.7702 1485.5409 1500.9393 1570.2358 1631.1644 2949.6761 2971.6195 2980.6816 2980.8747 2984.3075 2985.4428 2988.3296 3014.0368 3019.0184 3040.3688 3061.4269 3067.1919 3073.4088 3075.2125 3079.3519 3085.2999 3089.3474 3095.9815 3112.1177 3117.7710 3120.8849 3.6862 3.6253 3.1177 3.2117 3.0631 1.0923 3.8089 2.2925 2.2582 2.6994 1.0545 1.2825 2.5227 1.1211 1.2740 2.2092 3.6941 2.8528 2.8883 2.5157 2.4850 2.3893 3.0933 3.3217 3.0902 3.4845 2.8504 3.8511 3.3932 1.7488 2.6534 2.4012 2.5224 1.2663 1.1859 2.5289 1.5462 1.4043 1.4672 1.9780 1.9156 1.9075 3.0310 2.2680 1.9689 2.3695 2.2299 1.3517 1.9222 1.9174 2.8613 1.3326 1.6342 1.4428 1.5517 1.5155 1.8148 1.2406 1.2205 1.2354 1.2055 1.2311 1.2225 1.8373 1.0957 1.0659 1.0439 1.0579 1.1095 1.0465 1.0595 1.0568 1.0474 1.0548 1.0562 1.0653 5.6501 7.2926 1.0663 1.0610 1.0383 1.0353 1.0361 1.0363 1.0379 1.0824 1.0923 1.0969 1.0891 1.0948 1.0998 1.0996 1.0990 1.1006 1.0985 1.0949 1.0996 1.0989 1.1006 0.0006 0.0026 0.0054 0.0097 0.0111 0.0049 0.0223 0.0328 0.0379 0.0579 0.0241 0.0339 0.0688 0.0336 0.0404 0.0858 0.2094 0.1818 0.1880 0.2106 0.2873 0.3007 0.4049 0.4502 0.4937 0.6662 0.5861 0.8281 0.9984 0.6304 1.0909 1.0286 1.1524 0.6251 0.5928 1.2782 0.7973 0.7292 0.7716 1.1012 1.1976 1.2302 2.1007 1.7028 1.4941 1.8390 1.7493 1.0707 1.5493 1.5634 2.4537 1.1879 1.5682 1.4647 1.5810 1.5672 1.9265 1.3693 1.3475 1.3650 1.3528 1.3894 1.4045 2.1805 1.3368 1.3080 1.3009 1.3224 1.3877 1.3218 1.3458 1.3434 1.3463 1.3701 1.3733 1.4140 8.2079 11.4322 5.4660 5.5201 5.4349 5.4203 5.4369 5.4420 5.4608 5.7933 5.8658 5.9742 6.0138 6.0685 6.1208 6.1270 6.1399 6.1727 6.1772 6.1832 6.2747 6.2935 6.3156 0.7622 5.1746 1.9742 2.0675 2.1877 0.4736 4.3095 0.2828 0.1702 0.1547 0.0226 0.7949 14.9202 0.9723 1.8028 1.8051 4.0689 2.2280 1.6268 10.2392 6.7384 11.0767 0.6324 4.6160 20.9217 14.5040 8.1470 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