Gaussian 09 GINC-KIMIK2025 CBGUSER 000259741 EM64L-G09RevD.01 20-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 218.1439999999999 0 1 AuxInfo=1/0/N:16,14,13,12,10,8,9,11,17,6,5,7,15,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1,16.1/rA:28OO1O1NC3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHH/rB:;;;;s5;s1s5;s6;s5;s6;s7;s8s11;s9;s10s13;s1s2s4;s4;s3s4;s8;s9;s10;s11;s12;s13;s14;s16;s16;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3908.inp" -scrdir="/scratch/" chk=000259741.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 000259741 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 16 16 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 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 4 4 4 5 5 5 6 6 7 8 8 9 9 10 10 11 11 12 13 13 14 16 16 16 17 7 15 15 17 15 16 17 6 7 9 8 10 11 12 18 13 19 14 20 12 21 22 14 23 24 25 26 27 28 1.4072 1.3981 1.2027 1.207 1.4116 1.4882 1.4372 1.4199 1.4367 1.4273 1.4329 1.4308 1.3709 1.3721 1.089 1.3731 1.0897 1.3732 1.0892 1.4248 1.0915 1.0907 1.425 1.0889 1.0899 1.1074 1.1033 1.1037 1.1027 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 15 15 16 6 6 7 5 5 8 1 1 5 6 6 12 5 5 13 6 6 14 7 7 12 8 8 11 9 9 14 10 10 13 1 1 2 4 4 4 25 25 26 3 3 4 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 15 16 17 17 7 9 9 8 10 10 5 11 11 12 18 18 13 19 19 14 20 20 12 21 21 11 22 22 14 23 23 13 24 24 2 4 4 25 26 27 26 27 27 4 28 28 121.2448 116.2625 123.7575 119.9791 116.9269 119.7972 123.2757 119.6579 118.6642 121.6774 112.1382 124.3364 123.4403 120.7535 118.456 120.7902 120.2074 118.4036 121.3883 120.4893 118.6059 120.9047 118.2529 122.1451 119.5946 120.9627 120.9545 118.0827 120.2597 120.9164 118.8239 120.5804 120.761 118.6585 125.2512 107.2613 127.4875 109.5222 110.6772 110.7405 108.4818 108.7717 108.5919 119.2789 126.6229 114.0974 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 7 7 16 16 17 17 15 15 15 17 17 17 15 15 16 16 7 7 9 9 6 6 9 9 6 6 7 7 5 5 10 10 5 5 8 8 1 1 5 5 6 6 18 18 5 5 19 19 6 6 20 20 7 7 21 21 9 9 23 23 1 1 1 1 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 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 7 7 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 12 12 12 12 14 14 14 14 5 11 2 4 1 2 1 2 25 26 27 25 26 27 3 28 3 28 8 10 8 10 1 11 1 11 13 19 13 19 12 18 12 18 14 20 14 20 12 21 12 21 11 22 11 22 14 23 14 23 13 24 13 24 8 22 8 22 10 24 10 24 -156.2902 26.9728 2.8522 -177.2056 -175.7622 4.1783 3.8979 -176.1616 -170.7766 69.665 -50.8198 9.5496 -110.0087 129.5065 -179.4739 0.8242 0.1742 -179.5277 -0.6083 179.6363 179.2819 -0.4735 -175.8801 0.8911 4.2338 -178.995 0.3519 -179.3375 -179.7652 0.5455 -0.0173 -179.8078 179.7305 -0.0601 0.2453 -179.7948 -179.5049 0.455 175.8728 -5.1293 -0.5048 178.4931 0.4312 -179.6311 -179.7831 0.1546 0.0069 -179.9117 179.6868 -0.2318 0.1106 -179.9915 -179.8483 0.0495 -0.1767 179.8838 -179.201 0.8596 -0.2411 179.8589 179.6792 -0.2207 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 147 168 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 28 28 28 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= 7750 NPrTT= 40293 LenC2= 6962 LenP2D= 23302. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 4.14D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 147 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00092 0.00196 0.01036 0.01205 0.01537 0.01688 0.01718 0.01731 0.01759 0.01906 0.01925 0.01955 0.01980 0.02055 0.02082 0.02100 0.02116 0.02150 0.02196 0.02260 0.02288 0.06647 0.07255 0.07410 0.08168 0.13228 0.15650 0.15662 0.16000 0.16000 0.16001 0.16001 0.16014 0.16024 0.16079 0.16240 0.17338 0.21984 0.22022 0.22485 0.23684 0.24063 0.24555 0.24628 0.24885 0.25077 0.27073 0.28806 0.31934 0.32979 0.33145 0.33242 0.33327 0.33632 0.34735 0.34795 0.34829 0.34894 0.34918 0.34934 0.34974 0.35964 0.36856 0.38498 0.39173 0.39967 0.40998 0.41358 0.42695 0.43137 0.47640 0.48382 0.48991 0.49699 0.50682 0.52708 0.85325 1.03159 RFO step: Lambda=-4.75234423D-09. 1 2 0.00022379 0.00000004 0.00000002 0.00000002 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 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 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 2.70936 2.65828 2.35625 2.36967 2.66633 2.80100 2.67917 2.73956 2.71269 2.70842 2.70993 2.71055 2.63299 2.63672 2.07080 2.63956 2.06660 2.63814 2.07185 2.70123 2.06245 2.06876 2.70445 2.06985 2.06985 2.07902 2.08222 2.08218 2.08564 2.12827 2.03744 2.15842 2.08732 2.05055 2.08342 2.14921 2.08590 2.07119 2.12610 1.99922 2.14151 2.14047 2.10462 2.07637 2.10220 2.10156 2.07777 2.10385 2.11041 2.07074 2.10204 2.07527 2.10932 2.09847 2.10953 2.10091 2.07274 2.10272 2.09352 2.08694 2.09707 2.09832 2.08779 2.20250 1.91971 2.16094 1.87091 1.92367 1.92364 1.92368 1.92480 1.89728 2.14419 2.16563 1.97335 -2.51841 0.68926 0.04735 -3.10294 -3.10551 0.02764 0.03858 -3.11145 -3.13969 1.04968 -1.04453 -0.00049 -2.09431 2.09467 -3.13190 0.01629 0.01226 -3.12274 -0.00596 3.13775 3.13611 -0.00338 -3.07315 0.00242 0.06796 -3.13966 0.00149 -3.13650 -3.13960 0.00559 0.00277 -3.13856 -3.14100 0.00086 0.00214 -3.14019 -3.13729 0.00356 3.07455 -0.08399 0.00434 3.12898 0.00419 -3.13923 -3.13768 0.00209 0.00169 -3.13947 3.13963 -0.00153 0.00101 3.14134 -3.13983 0.00049 -0.00773 3.13566 -3.13247 0.01091 -0.00298 3.13987 3.13818 -0.00215 0.00002 -0.00002 0.00002 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 -0.00010 0.00003 0.00003 0.00005 -0.00004 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00002 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00003 0.00003 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00002 -0.00002 0.00006 -0.00001 -0.00005 0.00002 0.00002 0.00000 -0.00001 -0.00003 -0.00001 0.00003 -0.00001 -0.00002 0.00010 0.00010 -0.00024 -0.00019 -0.00012 -0.00006 -0.00009 -0.00003 0.00015 0.00015 0.00014 0.00013 0.00012 0.00011 -0.00001 -0.00003 0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00003 0.00001 0.00004 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00003 -0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00004 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00002 0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00003 -0.00002 -0.00001 0.00003 0.00003 -0.00003 -0.00001 -0.00001 -0.00005 0.00003 0.00002 -0.00007 -0.00002 -0.00015 -0.00014 -0.00004 -0.00003 -0.00005 -0.00004 0.00011 0.00014 0.00011 0.00012 0.00014 0.00012 0.00000 0.00002 0.00000 0.00001 -0.00005 -0.00001 -0.00002 0.00002 0.00006 0.00001 0.00003 -0.00003 -0.00003 -0.00001 0.00000 0.00003 0.00009 0.00002 0.00005 -0.00002 0.00001 -0.00003 0.00005 0.00001 -0.00006 -0.00002 0.00000 0.00003 -0.00008 -0.00004 -0.00001 0.00002 0.00001 0.00002 -0.00002 0.00000 -0.00004 -0.00002 0.00001 0.00003 0.00004 0.00000 0.00000 -0.00003 0.00003 0.00001 0.00001 0.00000 0.00007 -0.00011 0.00003 0.00001 0.00005 -0.00008 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00003 0.00003 -0.00003 0.00000 -0.00002 0.00000 0.00002 0.00001 0.00001 -0.00002 -0.00002 -0.00001 0.00003 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00002 0.00001 0.00001 0.00000 0.00003 -0.00002 0.00001 0.00002 -0.00003 0.00000 0.00003 -0.00002 0.00005 0.00002 -0.00007 0.00002 0.00005 0.00004 -0.00004 -0.00004 -0.00002 -0.00002 0.00001 0.00000 0.00003 0.00008 -0.00039 -0.00033 -0.00015 -0.00009 -0.00013 -0.00007 0.00027 0.00028 0.00025 0.00025 0.00026 0.00023 0.00000 -0.00001 0.00002 0.00001 -0.00004 0.00000 -0.00002 0.00002 0.00005 0.00000 0.00003 -0.00003 -0.00003 0.00000 0.00000 0.00002 0.00009 0.00001 0.00005 -0.00003 0.00001 -0.00002 0.00005 0.00002 -0.00005 0.00001 0.00001 0.00007 -0.00008 -0.00005 -0.00001 0.00003 0.00001 0.00002 -0.00002 -0.00001 -0.00003 -0.00001 0.00000 0.00002 0.00004 0.00000 -0.00003 -0.00006 0.00002 0.00000 0.00001 -0.00001 2.70943 2.65817 2.35628 2.36968 2.66637 2.80092 2.67919 2.73955 2.71268 2.70843 2.70994 2.71056 2.63297 2.63672 2.07081 2.63955 2.06660 2.63813 2.07185 2.70125 2.06244 2.06876 2.70447 2.06985 2.06985 2.07903 2.08223 2.08219 2.08564 2.12829 2.03747 2.15839 2.08732 2.05053 2.08342 2.14924 2.08590 2.07119 2.12608 1.99920 2.14150 2.14050 2.10462 2.07635 2.10221 2.10155 2.07777 2.10386 2.11040 2.07073 2.10206 2.07526 2.10933 2.09847 2.10953 2.10094 2.07272 2.10273 2.09354 2.08691 2.09707 2.09834 2.08777 2.20255 1.91973 2.16087 1.87092 1.92372 1.92368 1.92363 1.92476 1.89727 2.14417 2.16564 1.97335 -2.51838 0.68934 0.04695 -3.10327 -3.10566 0.02755 0.03845 -3.11152 -3.13942 1.04996 -1.04429 -0.00024 -2.09404 2.09489 -3.13191 0.01628 0.01227 -3.12273 -0.00600 3.13774 3.13608 -0.00336 -3.07309 0.00242 0.06799 -3.13969 0.00147 -3.13650 -3.13961 0.00561 0.00286 -3.13854 -3.14096 0.00083 0.00215 -3.14021 -3.13724 0.00358 3.07450 -0.08399 0.00435 3.12905 0.00411 -3.13927 -3.13768 0.00212 0.00170 -3.13945 3.13961 -0.00154 0.00098 3.14132 -3.13983 0.00051 -0.00769 3.13566 -3.13250 0.01085 -0.00296 3.13988 3.13819 -0.00216 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000004 0.000970 0.000224 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.089188e-09 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 1 1 2 3 4 4 4 5 5 5 6 6 7 8 8 9 9 10 10 11 11 12 13 13 14 16 16 16 17 7 15 15 17 15 16 17 6 7 9 8 10 11 12 18 13 19 14 20 12 21 22 14 23 24 25 26 27 28 1.4337 1.4067 1.2469 1.254 1.411 1.4822 1.4178 1.4497 1.4355 1.4332 1.434 1.4344 1.3933 1.3953 1.0958 1.3968 1.0936 1.396 1.0964 1.4294 1.0914 1.0947 1.4311 1.0953 1.0953 1.1002 1.1019 1.1018 1.1037 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 15 15 16 6 6 7 5 5 8 1 1 5 6 6 12 5 5 13 6 6 14 7 7 12 8 8 11 9 9 14 10 10 13 1 1 2 4 4 4 25 25 26 3 3 4 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 15 16 17 17 7 9 9 8 10 10 5 11 11 12 18 18 13 19 19 14 20 20 12 21 21 11 22 22 14 23 23 13 24 24 2 4 4 25 26 27 26 27 27 4 28 28 121.9407 116.7367 123.6684 119.5947 117.4881 119.3711 123.1409 119.513 118.6702 121.8167 114.5469 122.6995 122.6399 120.5857 118.9671 120.4472 120.4105 119.0475 120.5417 120.9175 118.6445 120.438 118.9044 120.8551 120.2333 120.8671 120.3735 118.7593 120.4769 119.9501 119.573 120.1535 120.2247 119.6218 126.194 109.9911 123.8129 107.1951 110.2183 110.2166 110.2187 110.283 108.7063 122.8531 124.0814 113.0644 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 7 7 16 16 17 17 15 15 15 17 17 17 15 15 16 16 7 7 9 9 6 6 9 9 6 6 7 7 5 5 10 10 5 5 8 8 1 1 5 5 6 6 18 18 5 5 19 19 6 6 20 20 7 7 21 21 9 9 23 1 1 1 1 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 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 7 7 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 12 12 12 12 14 14 14 5 11 2 4 1 2 1 2 25 26 27 25 26 27 3 28 3 28 8 10 8 10 1 11 1 11 13 19 13 19 12 18 12 18 14 20 14 20 12 21 12 21 11 22 11 22 14 23 14 23 13 24 13 24 8 22 8 22 10 24 10 -144.2942 39.4914 2.7127 -177.7852 -177.9325 1.5839 2.2107 -178.2729 -179.8911 60.142 -59.8474 -0.0281 -119.995 120.0155 -179.4449 0.9331 0.7022 -178.9199 -0.3413 179.7797 179.6856 -0.1934 -176.0783 0.1386 3.8937 -179.8894 0.0855 -179.7083 -179.886 0.3202 0.1586 -179.826 -179.9662 0.0492 0.1226 -179.9196 -179.7536 0.2042 176.159 -4.8126 0.2487 179.2772 0.24 -179.8644 -179.7756 0.12 0.097 -179.8784 179.8877 -0.0877 0.0579 179.9853 -179.8991 0.0282 -0.4427 179.66 -179.4774 0.6254 -0.1708 179.9014 179.8047 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 218.1439999999999 AuxInfo=1/0/N:16,14,13,12,10,8,9,11,17,6,5,7,15,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1,16.1/rA:28OO1O1NC3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHH/rB:;;;;s5;s1s5;s6;s5;s6;s7;s8s11;s9;s10s13;s1s2s4;s4;s3s4;s8;s9;s10;s11;s12;s13;s14;s16;s16;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.311342 0.000000 3.836212 4.626499 0.000000 2.262420 2.346371 2.284581 0.000000 2.359649 4.173487 5.790570 4.582531 0.000000 3.661368 5.160179 7.196046 5.915642 1.419943 0.000000 1.407193 2.831342 5.224439 3.604286 1.436678 2.434733 0.000000 4.180973 5.130359 7.946244 6.370644 2.466347 1.432868 2.779824 0.000000 2.753813 4.874149 5.319233 4.635237 1.427268 2.463238 2.520170 3.771483 0.000000 4.810305 6.490137 8.028496 7.019603 2.452023 1.430781 3.746104 2.500685 2.815579 0.000000 2.456745 2.804919 6.190578 4.300136 2.472632 2.837826 1.370853 2.433983 3.783363 4.268529 0.000000 3.727585 4.150266 7.522369 5.706784 2.837607 2.438486 2.399712 1.372051 4.264683 3.751292 1.424844 0.000000 4.126182 6.219851 6.386835 5.949027 2.427912 2.824134 3.761486 4.256806 1.373148 2.430514 4.900519 5.084460 0.000000 4.987870 6.925234 7.685956 7.030966 2.809336 2.434467 4.244692 3.750634 2.426564 1.373219 5.095914 4.872908 1.424994 0.000000 1.398130 1.202704 3.586586 1.411576 3.641685 4.847377 2.444579 5.121527 4.073248 6.078198 2.956529 4.366599 5.441551 6.315887 0.000000 3.645947 2.828928 2.781237 1.488226 5.966014 7.255951 4.886687 7.583915 6.064222 8.406706 5.355460 6.773499 7.369030 8.452025 2.463018 0.000000 2.630231 3.642867 1.207007 1.437234 4.641286 6.041147 4.018463 6.749276 4.312593 6.945039 4.997304 6.319931 5.488558 6.715872 2.512544 2.533385 0.000000 5.269082 6.143432 9.020970 7.457672 3.442083 2.173970 3.868828 1.089031 4.634321 2.715619 3.426863 2.144357 4.880990 4.082610 6.196353 8.656343 7.827476 0.000000 2.392690 4.551595 4.301963 3.855704 2.168893 3.439190 2.744629 4.632814 1.089676 3.905106 4.111987 4.887429 2.152107 3.426246 3.581851 5.267789 3.365007 5.575750 0.000000 5.776937 7.308242 9.092642 8.014473 3.432815 2.173880 4.606460 2.717505 3.904756 1.089197 4.891596 4.083723 3.425538 2.146743 7.001312 9.379682 7.995224 2.476745 4.994238 0.000000 2.757179 2.235002 6.142788 4.075589 3.468771 3.929090 2.159383 3.412627 4.677768 5.359831 1.091523 2.181227 5.880348 6.165709 2.731774 4.892396 5.007119 4.316608 4.827007 5.963027 0.000000 4.611107 4.608032 8.335847 6.408552 3.928094 3.435247 3.376652 2.147471 5.355223 4.644906 2.164017 1.090704 6.153451 5.851718 5.039664 7.335897 7.147981 2.490534 5.957826 4.796804 2.477424 0.000000 4.785695 6.920848 6.419792 6.337201 3.424160 3.912693 4.661308 5.345456 2.146539 3.402696 5.880390 6.152918 1.088884 2.170815 6.043377 7.722588 5.680812 5.948675 2.500148 4.308198 6.813618 7.228173 0.000000 6.045319 8.001267 8.540674 8.034199 3.898960 3.429919 5.334563 4.643034 3.399688 2.145840 6.163690 5.850291 2.169845 1.089913 7.374558 9.455016 7.633567 4.794355 4.311479 2.490090 7.240007 6.781476 2.472678 0.000000 4.392794 3.899527 2.332546 2.131352 6.702642 8.046030 5.723145 8.472159 6.629627 9.126799 6.295785 7.719346 7.877830 9.052678 3.385989 1.107411 2.591258 9.554931 5.730390 10.134954 5.874908 8.317242 8.109979 10.015457 0.000000 4.035637 2.984458 3.434654 2.142798 6.210039 7.471585 5.184571 7.802798 6.286510 8.593299 5.643886 7.016841 7.552759 8.625541 2.832267 1.103281 3.199023 8.857103 5.506033 9.555889 5.203174 7.569927 7.887058 9.610263 1.793937 0.000000 4.003708 2.700197 3.632923 2.143885 6.325720 7.517442 5.087148 7.648854 6.638205 8.768455 5.285209 6.682018 7.987923 8.966045 2.699123 1.103668 3.315984 8.691545 5.951470 9.682919 4.625488 7.099148 8.446417 10.007375 1.797514 1.792137 0.000000 2.191051 3.878382 2.064187 2.139116 3.812594 5.197346 3.433281 6.025695 3.372211 6.005667 4.565770 5.770156 4.504977 5.724902 2.677106 3.491855 1.102725 7.078208 2.456745 7.060937 4.795219 6.681386 4.716586 6.626042 3.678477 4.098742 4.179307 0.000000 0.8800832 0.2908167 0.2241573 -10.02187 -9.97903 -9.94111 -9.92578 -9.92359 -9.91383 -9.91246 -9.91240 -9.91196 -9.91167 -9.91123 -9.90966 -1.06188 -1.00775 -0.98652 -0.88255 -0.81181 -0.76311 -0.72162 -0.68799 -0.68143 -0.65866 -0.62372 -0.58943 -0.57243 -0.56311 -0.52344 -0.51037 -0.47827 -0.46224 -0.45841 -0.44693 -0.43616 -0.41890 -0.41178 -0.40318 -0.39387 -0.38990 -0.38817 -0.37496 -0.36961 -0.36798 -0.36241 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1.47223 1.61211 1.64298 1.73443 22.24991 22.35018 22.39923 22.46509 22.53575 22.55308 22.56547 22.60420 22.66075 22.69204 22.71289 22.77089 22.80166 31.45596 41.49596 41.50318 41.53038 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.83183 -18.78377 -18.77488 -14.06896 -10.07696 -10.02187 -9.97903 -9.94111 -9.92578 -9.92359 -9.91383 -9.91246 -9.91240 -9.91196 -9.91167 -9.91123 -9.90966 -1.06188 -1.00775 -0.98652 -0.88255 -0.81181 -0.76311 -0.72162 -0.68799 -0.68143 -0.65866 -0.62372 -0.58943 -0.57243 -0.56311 -0.52344 -0.51037 -0.47827 -0.46224 -0.45841 -0.44693 -0.43616 -0.41890 -0.41178 -0.40318 -0.39387 -0.38990 -0.38817 -0.37496 -0.36961 -0.36798 -0.36241 -0.35764 -0.33698 -0.32518 -0.31065 -0.30359 -0.29708 -0.26670 -0.25943 -0.24967 -0.23775 -0.23335 -0.20186 -0.08149 -0.07013 -0.04841 -0.02024 -0.00240 0.04603 0.04906 0.06802 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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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 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 1.13224 0.85943 0.93896 0.88765 1.00100 1.23670 1.23326 0.18827 0.42916 0.43990 1.13245 0.85921 0.97436 0.83352 1.29109 1.06421 1.06073 0.40721 0.25320 0.31923 1.13247 0.85921 0.97653 0.83317 1.14254 1.13848 1.12126 0.25573 0.34810 0.38288 1.15926 0.83100 0.82971 0.70416 0.96196 1.03315 1.07521 0.10508 0.19481 0.29558 1.17428 0.81375 0.75215 0.47030 0.91729 0.92097 0.79872 -0.12971 -0.04136 0.21555 1.17433 0.81380 0.75718 0.42845 0.91921 0.92665 0.77539 -0.31345 -0.10352 0.19863 1.17439 0.81383 0.77398 0.28366 0.75144 0.95174 0.85361 -0.08427 -0.02186 0.20395 1.17434 0.81401 0.75271 0.53830 0.94838 0.91290 0.77244 0.20315 0.09583 0.24264 1.17434 0.81398 0.75331 0.52235 0.95648 0.91046 0.76547 0.16192 0.05472 0.23738 1.17435 0.81399 0.75419 0.53431 0.93389 0.93130 0.76372 0.16502 0.10991 0.24083 1.17430 0.81408 0.74962 0.53876 0.94585 0.92073 0.78459 0.10110 0.09153 0.23375 1.17437 0.81410 0.75354 0.52927 0.91386 0.94757 0.76274 -0.04068 0.13574 0.23938 1.17438 0.81411 0.75497 0.52124 0.91662 0.94643 0.75927 -0.03986 0.15705 0.23651 1.17438 0.81413 0.75522 0.51837 0.92601 0.93650 0.75987 0.06959 0.04366 0.23835 1.17443 0.81429 0.79995 0.11760 0.83424 0.85379 0.81463 0.08733 0.07454 0.12388 1.17423 0.81441 0.73303 0.70326 0.80432 0.96146 0.92441 0.11972 0.19371 0.18372 1.17457 0.81422 0.80532 0.39144 0.95121 0.78456 0.77510 0.11771 0.10498 0.13615 0.51848 0.23834 0.51682 0.23456 0.51870 0.23690 0.50822 0.20527 0.51741 0.24842 0.51862 0.24527 0.51850 0.24835 0.50122 0.22968 0.50919 0.23902 0.50766 0.23876 0.50735 0.25227 -1.7898 -0.6192 -0.0836 1.8958 -90.7308 -94.8000 -103.3229 -7.0632 -5.7089 -2.7456 5.5538 1.4846 -7.0383 -7.0632 -5.7089 -2.7456 -56.7364 -15.9611 25.4084 -45.1263 -47.2166 -16.4773 12.0985 1.2069 12.5933 -19.1923 -4199.4962 -1312.7886 -302.2572 -216.2203 -7.7935 -33.5466 -155.1135 185.8763 -184.9296 -1023.7682 -825.1699 -322.4392 -87.9302 47.2957 14.9934 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 218.1439999999999 AuxInfo=1/0/N:16,14,13,12,10,8,9,11,17,6,5,7,15,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1,16.1/rA:28OO1O1NC3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHH/rB:;;;;s5;s1s5;s6;s5;s6;s7;s8s11;s9;s10s13;s1s2s4;s4;s3s4;s8;s9;s10;s11;s12;s13;s14;s16;s16;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.367495 0.000000 3.935083 4.691390 0.000000 2.307968 2.345960 2.347635 0.000000 2.413764 4.181248 5.993928 4.665497 0.000000 3.740676 5.195515 7.425565 6.022607 1.449711 0.000000 1.433732 2.909602 5.353070 3.670431 1.435492 2.466449 0.000000 4.249207 5.210633 8.130934 6.467106 2.491259 1.434034 2.818843 0.000000 2.817871 4.846663 5.582763 4.733280 1.433234 2.488769 2.522766 3.795949 0.000000 4.893558 6.494410 8.294577 7.130678 2.480791 1.434362 3.775336 2.506527 2.840839 0.000000 2.480988 2.967481 6.286062 4.365776 2.481834 2.858349 1.393317 2.456956 3.802230 4.292539 0.000000 3.769212 4.271542 7.644555 5.777977 2.858796 2.457543 2.431033 1.395294 4.291757 3.777239 1.429429 0.000000 4.214089 6.193326 6.698630 6.069585 2.455997 2.851916 3.787840 4.285785 1.396795 2.450362 4.937732 5.125985 0.000000 5.083336 6.913814 7.990192 7.154721 2.848147 2.462527 4.282594 3.780575 2.454982 1.396042 5.138426 4.920062 1.431135 0.000000 1.406702 1.246874 3.641198 1.410959 3.654870 4.893313 2.483621 5.187500 4.070404 6.110640 3.037793 4.438245 5.454849 6.343753 0.000000 3.680274 2.786750 2.839848 1.482224 6.011552 7.320366 4.934578 7.645829 6.120149 8.466978 5.413424 6.823628 7.440379 8.522437 2.463648 0.000000 2.682053 3.642246 1.253976 1.417757 4.806629 6.230378 4.103330 6.892105 4.541143 7.169858 5.045579 6.398523 5.761389 6.979762 2.493757 2.506524 0.000000 5.344670 6.221431 9.217499 7.558798 3.479428 2.186185 3.914666 1.095822 4.671585 2.733352 3.452503 2.167323 4.921031 4.123697 6.266116 8.718356 7.981906 0.000000 2.463653 4.535296 4.580339 3.967396 2.184527 3.476017 2.759982 4.671998 1.093600 3.934433 4.148850 4.929632 2.167828 3.450442 3.585258 5.343662 3.614905 5.624833 0.000000 5.866915 7.325965 9.360858 8.131075 3.470295 2.183384 4.646868 2.728038 3.937210 1.096377 4.923742 4.117165 3.448943 2.168360 7.045909 9.443783 8.221167 2.495595 5.030801 0.000000 2.742354 2.485905 6.163506 4.106928 3.470181 3.949686 2.166171 3.441546 4.686947 5.383904 1.091402 2.192144 5.911015 6.205003 2.820922 4.940291 4.976976 4.349331 4.852268 5.997746 0.000000 4.653161 4.765867 8.437242 6.479400 3.953412 3.452888 3.415373 2.165641 5.386450 4.668645 2.178882 1.094741 6.196942 5.898480 5.129490 7.392386 7.206414 2.504135 6.005941 4.825825 2.505766 0.000000 4.860992 6.868369 6.740857 6.445250 3.449472 3.947169 4.681093 5.381078 2.162958 3.436468 5.915938 6.197127 1.095317 2.189780 6.036576 7.781709 5.959666 5.998232 2.499369 4.346946 6.839942 7.275221 0.000000 6.149661 7.984930 8.874018 8.169375 3.943387 3.456179 5.377909 4.668796 3.440316 2.165210 6.208542 5.896470 2.190310 1.095317 7.406506 9.533436 7.922919 4.828335 4.347513 2.502847 7.282543 6.825350 2.513095 0.000000 4.398007 3.858156 2.321481 2.090819 6.731500 8.100896 5.751593 8.528938 6.662892 9.177547 6.342590 7.765088 7.928685 9.107981 3.362400 1.100172 2.514221 9.615210 5.774164 10.192489 5.910217 8.372861 8.144932 10.080658 0.000000 4.027539 2.786070 3.591650 2.130720 6.166662 7.433070 5.159909 7.763479 6.259337 8.542643 5.633212 6.981615 7.530622 8.588766 2.756570 1.101866 3.230075 8.811534 5.517167 9.502845 5.206053 7.545670 7.859832 9.577762 1.806211 0.000000 4.047404 2.763672 3.598262 2.130680 6.397740 7.611713 5.161862 7.742878 6.716417 8.859781 5.369230 6.760568 8.084332 9.066670 2.754427 1.101842 3.230161 8.785945 6.044134 9.780341 4.699001 7.184296 8.528385 10.115191 1.806899 1.790787 0.000000 2.216105 3.882257 2.083660 2.110488 4.007090 5.415372 3.507915 6.180227 3.659069 6.274497 4.591809 5.842882 4.842311 6.045468 2.637201 3.460763 1.103675 7.249027 2.772990 7.328076 4.727850 6.728004 5.064497 6.974714 3.604491 4.106970 4.098663 0.000000 0.8752121 0.2763314 0.2191615 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= 188 188 188 188 188 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 7750 NPrTT= 40293 LenC2= 6933 LenP2D= 23104. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 4.37D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 187 187 188 188 188 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -781.077797843003 -780.842616415101 0.235181427902 -781.331640411762 -0.489023996661 -781.409736065510 -0.078095653748 -781.421468647443 -0.011732581934 -781.425721834088 -0.004253186645 -781.426361366724 -0.000639532635 -781.426389665368 -0.000028298644 -781.426393735028 -0.000004069660 -781.426407773196 -0.000014038168 -781.426407436386 0.000000336810 -781.426408031659 -0.000000595273 -781.426408081269 -0.000000049610 -781.426408107295 -0.000000026026 -781.426408109059 -0.000000001763 -781.426408109093 -0.000000000034 -781.426408109107 -0.000000000014 -781.426408109 17 7.784738084861e+02 -4.072445106670e+03 1.388074744990e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378590. IVT= 131502 IEndB= 131502 NGot= 939524096 MDV= 767739939 LenX= 767739939 LenY= 767702634 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.04168653e-01 -2.43620679e-01 -3.28838943e-02 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 8 8 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 0.002059109 0.004053717 0.002551727 0.007805749 -0.052401501 -0.039799432 0.053358945 0.042987128 0.018578364 0.000674490 -0.006343479 -0.004194075 0.009884021 -0.003499143 -0.001496774 -0.014311071 -0.005047855 0.000215286 -0.002749898 0.019190204 0.004025643 -0.013455118 0.009995422 0.002508183 0.015780524 -0.008747873 -0.002000616 -0.002695936 -0.015217150 -0.001742256 -0.001270471 -0.019166711 -0.001712555 0.009260297 -0.012274715 -0.002761463 -0.010468014 0.011363407 0.002281860 -0.001674853 0.016839661 0.002458134 0.005984582 0.054733644 0.037692520 0.004213080 0.001756630 0.002411850 -0.039941721 -0.040971292 -0.021069623 -0.004384955 -0.001760702 0.000166179 0.001824718 0.001929784 -0.000020738 -0.004548426 -0.001521702 0.000125769 -0.001221804 0.001659005 0.000975528 -0.001347761 -0.002658311 -0.000266626 0.001757609 0.004077473 0.000310383 -0.003557509 0.001783972 0.000526754 -0.006495853 -0.000211082 0.000283154 -0.001245176 -0.000188083 -0.000111173 -0.002717587 0.000720872 0.000198512 -0.000516970 -0.001081323 -0.000134513 0.054733644 0.015665681 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -781.438136856934 -781.438152251508 -0.000015394574 -781.438152088566 0.000000162942 -781.438152313270 -0.000000224704 -781.438152329577 -0.000000016307 -781.438152331838 -0.000000002261 -781.438152331952 -0.000000000114 -781.438152331976 -0.000000000024 -781.438152331962 0.000000000014 -781.438152332 9 7.777287303543e+02 -4.044077163024e+03 1.374298069563e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378590. IVT= 131502 IEndB= 131502 NGot= 939524096 MDV= 767739939 LenX= 767739939 LenY= 767702634 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.838605 -18.782507 -18.773099 -14.078300 -10.081643 -10.021742 -9.986096 -9.941525 -9.934052 -9.931302 -9.921854 -9.921263 -9.918381 -9.918101 -9.917830 -9.917724 -9.917672 -1.046349 -0.980547 -0.970042 -0.886942 -0.808854 -0.759935 -0.722209 -0.687501 -0.682994 -0.661259 -0.629483 -0.589788 -0.572452 -0.565269 -0.520923 -0.510084 -0.479134 -0.462941 -0.455036 -0.449408 -0.435642 -0.419362 -0.412429 -0.399074 -0.394099 -0.389607 -0.383217 -0.374648 -0.368848 -0.365318 -0.359004 -0.355769 -0.341071 -0.321229 -0.311345 -0.305779 -0.295214 -0.264538 -0.259406 -0.253776 -0.235534 -0.232014 -0.203867 -0.090174 -0.078211 -0.054252 -0.025992 -0.011849 0.032195 0.037152 0.073866 0.085033 0.096426 0.105239 0.111730 0.122005 0.123562 0.133357 0.135160 0.143549 0.146025 0.155972 0.163865 0.168811 0.172320 0.189816 0.193300 0.201381 0.212112 0.219123 0.226294 0.239357 0.240742 0.246180 0.253826 0.259948 0.275244 0.289943 0.294829 0.305177 0.309371 0.316096 0.321952 0.330798 0.336476 0.340660 0.345760 0.349333 0.358017 0.360346 0.367018 0.372480 0.379128 0.386401 0.389464 0.403098 0.407704 0.410939 0.416135 0.422481 0.431223 0.444842 0.453114 0.471028 0.481049 0.486413 0.509051 0.545696 0.551297 0.561468 0.570215 0.581130 0.602168 0.614141 0.618017 0.624992 0.644697 0.683156 0.686014 0.706348 0.710219 0.727324 0.730235 0.761169 0.780360 0.789613 0.796441 0.843388 0.847098 0.872278 0.887098 0.900969 0.904754 0.930216 0.948920 0.968908 0.970549 0.989007 1.003236 1.029587 1.053321 1.061735 1.118769 1.128880 1.147384 1.161784 1.180230 1.193651 1.228666 1.255851 1.291834 1.311334 1.379058 1.429304 1.462641 1.612067 1.645144 1.722931 22.245340 22.330276 22.389321 22.461589 22.535550 22.544048 22.561774 22.595159 22.644142 22.675272 22.702752 22.748291 22.778123 31.446819 41.492985 41.501378 41.524562 29.115177 29.116876 29.117602 22.045098 15.959081 15.957556 15.955909 15.957261 15.952919 15.953740 15.954260 15.955468 15.955572 15.954221 15.955454 15.955184 15.954487 2.439090 2.557111 2.769505 2.226067 1.528835 1.538807 1.674404 1.646478 1.603598 1.689255 1.962718 1.685621 1.506280 1.559782 1.402287 1.514656 1.319311 1.414862 1.333088 1.312979 1.902430 2.024899 1.358913 1.479994 1.341617 1.449013 1.984709 1.610182 1.314829 1.434010 1.558316 1.361547 1.591062 1.652637 1.452439 1.541128 1.436151 2.256883 1.874977 1.801651 1.339040 2.236882 1.360455 1.919164 1.752488 1.446964 1.903959 1.939799 2.576399 1.651660 1.531935 1.674263 1.366385 1.369119 1.345662 1.551412 1.379398 1.284636 1.460141 1.643413 1.423856 1.748736 0.973397 1.812910 1.298084 1.464514 1.432817 1.898740 1.333037 1.187077 1.355582 1.280376 1.448010 1.338047 1.375858 1.438674 1.489928 1.468723 1.774871 1.288876 1.692134 1.711074 1.907343 1.491074 2.099147 1.581643 1.632513 2.013613 1.981399 2.188511 1.648358 1.542512 1.561913 1.620789 1.839826 2.111618 1.910563 1.607349 2.369335 1.856787 1.684196 2.218775 1.867154 2.760780 1.598957 2.602145 3.065994 1.682032 2.508445 2.047098 2.458450 2.358934 2.162183 2.089577 2.902498 2.765926 2.426825 2.509955 2.711027 2.703347 2.733825 2.579329 2.610510 1.832193 2.630239 2.355223 2.559856 2.861832 2.687971 2.849120 2.755676 2.931212 2.879830 2.867715 2.954180 2.931563 2.953836 2.957180 2.903785 2.897698 2.539000 2.645979 2.625755 2.822371 2.758057 2.763563 2.930053 2.774600 2.801787 2.728957 3.197135 2.778930 3.959161 2.853148 2.903052 5.079252 5.123698 5.413190 57.409481 57.394080 57.397211 57.406221 57.393828 57.405333 57.398721 57.409360 57.402582 57.402171 57.399529 57.389776 57.377146 80.074638 105.846236 105.847764 105.842166 7.777287303543D+02 PT2973.100S 2018-02-20T18:01:10.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O 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 -0.346564 -0.195196 -0.190373 -0.189920 0.108056 0.423327 0.299533 -0.454716 -0.350394 -0.421511 -0.354298 -0.229899 -0.240733 -0.236083 0.305326 -0.612279 -0.055257 0.243179 0.248615 0.244403 0.286511 0.234170 0.236103 0.233147 0.269096 0.251793 0.253584 0.240381 0.00000 -10.02174 -9.98610 -9.94152 -9.93405 -9.93130 -9.92185 -9.92126 -9.91838 -9.91810 -9.91783 -9.91772 -9.91767 -1.04635 -0.98055 -0.97004 -0.88694 -0.80885 -0.75993 -0.72221 -0.68750 -0.68299 -0.66126 -0.62948 -0.58979 -0.57245 -0.56527 -0.52092 -0.51008 -0.47913 -0.46294 -0.45504 -0.44941 -0.43564 -0.41936 -0.41243 -0.39907 -0.39410 -0.38961 -0.38322 -0.37465 -0.36885 -0.36532 -0.35900 -0.35577 -0.34107 -0.32123 -0.31135 -0.30578 -0.29521 -0.26454 -0.25941 -0.25378 -0.23553 -0.23201 -0.20387 -0.09017 -0.07821 -0.05425 -0.02599 -0.01185 0.03219 0.03715 0.07387 0.08503 0.09643 0.10524 0.11173 0.12200 0.12356 0.13336 0.13516 0.14355 0.14603 0.15597 0.16387 0.16881 0.17232 0.18982 0.19330 0.20138 0.21211 0.21912 0.22629 0.23936 0.24074 0.24618 0.25383 0.25995 0.27524 0.28994 0.29483 0.30518 0.30937 0.31610 0.32195 0.33080 0.33648 0.34066 0.34576 0.34933 0.35802 0.36035 0.36702 0.37248 0.37913 0.38640 0.38946 0.40310 0.40770 0.41094 0.41613 0.42248 0.43122 0.44484 0.45311 0.47103 0.48105 0.48641 0.50905 0.54570 0.55130 0.56147 0.57022 0.58113 0.60217 0.61414 0.61802 0.62499 0.64470 0.68316 0.68601 0.70635 0.71022 0.72732 0.73023 0.76117 0.78036 0.78961 0.79644 0.84339 0.84710 0.87228 0.88710 0.90097 0.90475 0.93022 0.94892 0.96891 0.97055 0.98901 1.00324 1.02959 1.05332 1.06174 1.11877 1.12888 1.14738 1.16178 1.18023 1.19365 1.22867 1.25585 1.29183 1.31133 1.37906 1.42930 1.46264 1.61207 1.64514 1.72293 22.24534 22.33028 22.38932 22.46159 22.53555 22.54405 22.56177 22.59516 22.64414 22.67527 22.70275 22.74829 22.77812 31.44682 41.49298 41.50138 41.52456 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 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13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 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 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 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 1.13227 0.85942 0.93920 0.89618 0.99517 1.24539 1.21203 0.20466 0.44424 0.42006 1.13254 0.85913 0.97779 0.85491 1.28787 1.04541 1.04439 0.41754 0.29798 0.30207 1.13256 0.85914 0.97934 0.85709 1.11954 1.08620 1.15822 0.27399 0.35613 0.40386 1.15924 0.83101 0.83126 0.69112 0.96655 1.05670 1.05433 0.10285 0.23916 0.23389 1.17432 0.81379 0.75149 0.48639 0.90683 0.91921 0.79341 -0.15422 -0.05753 0.21900 1.17436 0.81383 0.75658 0.44378 0.90845 0.92390 0.77260 -0.30965 -0.11237 0.20431 1.17443 0.81386 0.77133 0.32098 0.73597 0.94337 0.85292 -0.09828 -0.01557 0.20484 1.17437 0.81403 0.75242 0.55782 0.94272 0.90956 0.76359 0.19794 0.09128 0.24516 1.17437 0.81402 0.75242 0.54357 0.95121 0.90478 0.75923 0.16573 0.05682 0.24261 1.17438 0.81401 0.75327 0.55273 0.92962 0.92357 0.75866 0.15609 0.10813 0.24626 1.17434 0.81409 0.75207 0.53945 0.94148 0.91364 0.77541 0.11674 0.08888 0.23611 1.17440 0.81413 0.75415 0.53396 0.90586 0.94408 0.75840 -0.04178 0.13495 0.24562 1.17441 0.81414 0.75534 0.53063 0.91013 0.94115 0.75204 -0.03952 0.15253 0.24182 1.17441 0.81415 0.75527 0.52988 0.92370 0.92772 0.75309 0.06919 0.04733 0.24216 1.17450 0.81433 0.80047 0.13799 0.82293 0.83098 0.81350 0.08854 0.09320 0.11527 1.17423 0.81439 0.73563 0.70138 0.81401 0.96722 0.91258 0.11897 0.19617 0.16787 1.17459 0.81427 0.80267 0.39216 0.93629 0.76421 0.79372 0.11699 0.12054 0.14236 0.51504 0.24301 0.51439 0.23438 0.51532 0.24382 0.51042 0.21663 0.51502 0.25219 0.51555 0.25204 0.51559 0.25302 0.50367 0.22807 0.50854 0.23628 0.50859 0.23739 0.50764 0.25269 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 O O 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 -0.348642 -0.219635 -0.226084 -0.166117 0.147321 0.424220 0.296161 -0.448892 -0.364756 -0.416735 -0.352201 -0.223766 -0.232685 -0.236909 0.308264 -0.602466 -0.057798 0.241952 0.251233 0.240857 0.272954 0.232791 0.232415 0.231395 0.268258 0.255178 0.254022 0.239666 0.00000 -9.62585923e-01 -3.07670182e-01 -6.09730602e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.4466 -0.7820 -0.1550 2.5733 -92.6051 -93.0659 -105.5097 -7.5524 -6.8200 -3.8578 4.4551 3.9944 -8.4495 -7.5524 -6.8200 -3.8578 -85.4542 -17.6879 24.3368 -44.4330 -50.5914 -29.6550 8.2465 1.5531 10.9455 -21.6616 -4476.2686 -1257.5476 -348.6600 -239.3602 -68.2224 -30.8101 -147.2587 169.4457 -179.5070 -1030.4879 -881.1297 -329.3360 -100.6152 38.9645 14.2030 0 -781.4381523 4.544E-9 1.035E-5 3.3122801,2.9697149,-6.281995,-5.6150589,-5.070475,-2.8681698 C01 [X(C13H11N1O3)] -0.9625859 -0.3076702 -0.0609731 @ 0.000032439 -0.000005205 -0.000004148 0.000006741 -0.000017134 -0.000013581 0.000005155 0.000003163 0.000000136 0.000027305 -0.000010681 -0.000023685 0.000000832 0.000001164 -0.000002419 0.000009202 0.000002116 0.000003459 -0.000021200 -0.000011579 -0.000005959 0.000001993 -0.000007020 -0.000007843 -0.000003419 0.000003893 0.000000576 -0.000003244 0.000003241 0.000000077 0.000010549 0.000003204 -0.000003144 -0.000011493 0.000001849 0.000006037 0.000007671 -0.000003190 -0.000002398 -0.000007339 -0.000006024 -0.000005359 -0.000031193 0.000028911 0.000032006 -0.000027701 0.000009808 0.000018834 -0.000010846 0.000006877 0.000011179 -0.000000050 0.000000313 -0.000000563 -0.000000691 0.000000108 -0.000001638 0.000000254 -0.000002840 -0.000003355 -0.000000914 0.000000315 0.000003499 0.000004492 -0.000001365 0.000000261 -0.000003771 0.000000391 -0.000002943 0.000000688 0.000001086 -0.000003407 0.000003132 -0.000000868 0.000001809 0.000004919 0.000000215 0.000001079 0.000006736 -0.000001143 0.000002375 -0.000000249 0.000000394 -0.000000883 218.1439999999999 AuxInfo=1/0/N:16,14,13,12,10,8,9,11,17,6,5,7,15,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1,16.1/rA:28OO1O1NC3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHH/rB:;;;;s5;s1s5;s6;s5;s6;s7;s8s11;s9;s10s13;s1s2s4;s4;s3s4;s8;s9;s10;s11;s12;s13;s14;s16;s16;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000259741 EM64L-G09RevD.01 20-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C13H11NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 218.1439999999999 0 1 AuxInfo=1/0/N:16,14,13,12,10,8,9,11,17,6,5,7,15,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1,16.1/rA:28OO1O1NC3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHH/rB:;;;;s5;s1s5;s6;s5;s6;s7;s8s11;s9;s10s13;s1s2s4;s4;s3s4;s8;s9;s10;s11;s12;s13;s14;s16;s16;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4736.inp" -scrdir="/scratch/" chk=000259741-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 000259741 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 16 16 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 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000086 0.000029 0.053213 0.016764 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.124142e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1110.6121822422 192 452 192 60 60 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 28 28 28 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 0 218.1439999999999 AuxInfo=1/0/N:16,14,13,12,10,8,9,11,17,6,5,7,15,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1,16.1/rA:28OO1O1NC3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHH/rB:;;;;s5;s1s5;s6;s5;s6;s7;s8s11;s9;s10s13;s1s2s4;s4;s3s4;s8;s9;s10;s11;s12;s13;s14;s16;s16;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.367495 0.000000 3.935083 4.691390 0.000000 2.307967 2.345960 2.347635 0.000000 2.413764 4.181248 5.993928 4.665497 0.000000 3.740676 5.195514 7.425565 6.022606 1.449711 0.000000 1.433732 2.909601 5.353070 3.670431 1.435492 2.466449 0.000000 4.249208 5.210633 8.130935 6.467106 2.491259 1.434034 2.818844 0.000000 2.817871 4.846663 5.582763 4.733280 1.433234 2.488769 2.522767 3.795950 0.000000 4.893558 6.494410 8.294577 7.130678 2.480791 1.434363 3.775337 2.506528 2.840840 0.000000 2.480989 2.967482 6.286062 4.365776 2.481834 2.858348 1.393316 2.456956 3.802230 4.292539 0.000000 3.769213 4.271543 7.644556 5.777977 2.858796 2.457543 2.431033 1.395294 4.291758 3.777239 1.429429 0.000000 4.214089 6.193326 6.698630 6.069584 2.455997 2.851917 3.787840 4.285786 1.396795 2.450362 4.937732 5.125986 0.000000 5.083336 6.913814 7.990193 7.154721 2.848147 2.462527 4.282595 3.780575 2.454982 1.396042 5.138426 4.920062 1.431136 0.000000 1.406701 1.246874 3.641198 1.410959 3.654870 4.893312 2.483620 5.187499 4.070404 6.110640 3.037793 4.438245 5.454849 6.343752 0.000000 3.680274 2.786750 2.839848 1.482225 6.011552 7.320365 4.934578 7.645829 6.120149 8.466979 5.413425 6.823628 7.440379 8.522437 2.463648 0.000000 2.682052 3.642246 1.253976 1.417757 4.806629 6.230378 4.103330 6.892105 4.541143 7.169859 5.045579 6.398524 5.761389 6.979762 2.493757 2.506524 0.000000 5.344670 6.221430 9.217499 7.558797 3.479428 2.186185 3.914666 1.095822 4.671585 2.733353 3.452503 2.167323 4.921031 4.123697 6.266115 8.718356 7.981906 0.000000 2.463653 4.535296 4.580339 3.967395 2.184527 3.476017 2.759982 4.671998 1.093600 3.934434 4.148850 4.929632 2.167829 3.450443 3.585257 5.343661 3.614904 5.624833 0.000000 5.866916 7.325965 9.360859 8.131075 3.470296 2.183384 4.646869 2.728039 3.937211 1.096377 4.923742 4.117165 3.448944 2.168361 7.045909 9.443783 8.221168 2.495596 5.030802 0.000000 2.742354 2.485904 6.163506 4.106928 3.470181 3.949685 2.166170 3.441546 4.686947 5.383904 1.091402 2.192145 5.911015 6.205003 2.820922 4.940291 4.976976 4.349330 4.852268 5.997746 0.000000 4.653162 4.765867 8.437243 6.479400 3.953412 3.452888 3.415373 2.165641 5.386450 4.668645 2.178882 1.094741 6.196943 5.898480 5.129490 7.392386 7.206414 2.504135 6.005941 4.825826 2.505766 0.000000 4.860992 6.868369 6.740858 6.445250 3.449472 3.947169 4.681094 5.381078 2.162957 3.436468 5.915939 6.197127 1.095317 2.189780 6.036576 7.781709 5.959666 5.998232 2.499369 4.346946 6.839942 7.275221 0.000000 6.149661 7.984929 8.874018 8.169374 3.943386 3.456179 5.377909 4.668796 3.440315 2.165210 6.208542 5.896470 2.190310 1.095317 7.406506 9.533436 7.922918 4.828335 4.347513 2.502847 7.282542 6.825349 2.513095 0.000000 4.398007 3.858156 2.321480 2.090819 6.731500 8.100895 5.751592 8.528938 6.662892 9.177547 6.342590 7.765088 7.928684 9.107980 3.362400 1.100172 2.514220 9.615210 5.774163 10.192489 5.910217 8.372861 8.144932 10.080657 0.000000 4.027538 2.786069 3.591650 2.130720 6.166661 7.433069 5.159908 7.763478 6.259336 8.542643 5.633212 6.981615 7.530621 8.588765 2.756570 1.101866 3.230075 8.811533 5.517166 9.502845 5.206053 7.545670 7.859832 9.577761 1.806211 0.000000 4.047404 2.763672 3.598261 2.130681 6.397740 7.611713 5.161862 7.742879 6.716417 8.859781 5.369230 6.760569 8.084332 9.066670 2.754428 1.101842 3.230161 8.785945 6.044133 9.780341 4.699002 7.184297 8.528386 10.115191 1.806899 1.790787 0.000000 2.216104 3.882257 2.083660 2.110487 4.007090 5.415372 3.507915 6.180227 3.659070 6.274498 4.591809 5.842883 4.842311 6.045468 2.637201 3.460762 1.103675 7.249026 2.772990 7.328076 4.727849 6.728004 5.064497 6.974714 3.604491 4.106970 4.098662 0.000000 C13H11NO3 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 0 218.1439999999999 AuxInfo=1/0/N:16,14,13,12,10,8,9,11,17,6,5,7,15,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1,16.1/rA:28OO1O1NC3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHH/rB:;;;;s5;s1s5;s6;s5;s6;s7;s8s11;s9;s10s13;s1s2s4;s4;s3s4;s8;s9;s10;s11;s12;s13;s14;s16;s16;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8752120 0.2763314 0.2191615 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= 7750 NPrTT= 40293 LenC2= 6933 LenP2D= 23104. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 4.37D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 187 188 188 188 188 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -781.083650345090 -780.717591792491 0.366058552599 -781.216025034270 -0.498433241779 -781.422495325097 -0.206470290828 -781.425042341244 -0.002547016147 -781.437026871891 -0.011984530647 -781.438044878992 -0.001018007101 -781.438109303840 -0.000064424849 -781.438131604559 -0.000022300718 -781.438134582268 -0.000002977709 -781.438163703472 -0.000029121204 -781.438163803210 -0.000000099738 -781.438163970911 -0.000000167701 -781.438164028823 -0.000000057912 -781.438164054480 -0.000000025657 -781.438164056040 -0.000000001560 -781.438164056116 -0.000000000076 -781.438164056116 0.000000000000 -781.438164056122 -0.000000000006 -781.438164056 19 7.777286391205e+02 -4.044077018979e+03 1.374298033560e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=175378906. IVT= 131818 IEndB= 131818 NGot= 939524096 MDV= 767739623 LenX= 767739623 LenY= 767702318 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= 18528 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523620 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=175255510. 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 9.10D-15 1.15D-09 XBig12= 5.47D+02 1.31D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 9.10D-15 1.15D-09 XBig12= 1.37D+02 3.11D+00. 84 vectors produced by pass 2 Test12= 9.10D-15 1.15D-09 XBig12= 8.47D-01 8.10D-02. 84 vectors produced by pass 3 Test12= 9.10D-15 1.15D-09 XBig12= 4.05D-04 1.79D-03. 67 vectors produced by pass 4 Test12= 9.10D-15 1.15D-09 XBig12= 1.34D-07 3.02D-05. 13 vectors produced by pass 5 Test12= 9.10D-15 1.15D-09 XBig12= 9.87D-12 3.24D-07. 3 vectors produced by pass 6 Test12= 9.10D-15 1.15D-09 XBig12= 1.92D-15 3.24D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 419 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 161.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 215.556 2.331 193.298 2.547 4.436 76.654 385.374 -3.147 444.510 12.657 4.205 127.637 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1572.800S 2018-02-20T18:07:50.000+01:00 -18.83860 -18.78250 -18.77310 -14.07830 -10.08164 -10.02174 -9.98610 -9.94152 -9.93405 -9.93130 -9.92186 -9.92127 -9.91839 -9.91810 -9.91783 -9.91773 -9.91767 -1.04635 -0.98055 -0.97004 -0.88694 -0.80886 -0.75994 -0.72221 -0.68750 -0.68299 -0.66126 -0.62948 -0.58979 -0.57245 -0.56527 -0.52092 -0.51008 -0.47914 -0.46294 -0.45504 -0.44941 -0.43564 -0.41936 -0.41243 -0.39908 -0.39410 -0.38961 -0.38322 -0.37465 -0.36885 -0.36532 -0.35900 -0.35577 -0.34107 -0.32123 -0.31135 -0.30578 -0.29521 -0.26453 -0.25940 -0.25378 -0.23553 -0.23201 -0.20386 -0.09017 -0.07821 -0.05425 -0.02599 -0.01185 0.03220 0.03715 0.07387 0.08503 0.09642 0.10523 0.11173 0.12200 0.12357 0.13336 0.13516 0.14355 0.14602 0.15597 0.16390 0.16881 0.17232 0.18981 0.19330 0.20138 0.21212 0.21912 0.22629 0.23936 0.24075 0.24618 0.25381 0.25995 0.27524 0.28992 0.29482 0.30523 0.30934 0.31610 0.32194 0.33082 0.33648 0.34067 0.34579 0.34932 0.35801 0.36035 0.36703 0.37247 0.37910 0.38633 0.38948 0.40309 0.40769 0.41092 0.41613 0.42246 0.43121 0.44481 0.45312 0.47102 0.48104 0.48641 0.50905 0.54567 0.55130 0.56142 0.57020 0.58112 0.60217 0.61415 0.61801 0.62499 0.64469 0.68318 0.68602 0.70635 0.71023 0.72733 0.73022 0.76114 0.78035 0.78964 0.79644 0.84335 0.84713 0.87224 0.88707 0.90097 0.90475 0.93021 0.94892 0.96892 0.97055 0.98900 1.00324 1.02957 1.05332 1.06175 1.11878 1.12889 1.14739 1.16180 1.18028 1.19366 1.22868 1.25586 1.29184 1.31133 1.37907 1.42930 1.46263 1.61207 1.64514 1.72292 22.24534 22.33028 22.38932 22.46159 22.53555 22.54404 22.56177 22.59516 22.64414 22.67527 22.70275 22.74829 22.77812 31.44682 41.49299 41.50138 41.52457 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 O O 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 -0.348616 -0.219631 -0.226108 -0.166227 0.147271 0.424243 0.295911 -0.448900 -0.364752 -0.416746 -0.352021 -0.223741 -0.232695 -0.236897 0.308352 -0.602364 -0.057739 0.241962 0.251261 0.240860 0.272939 0.232792 0.232418 0.231391 0.268221 0.255155 0.253996 0.239665 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O O N C C C C C C C C C C C C C -0.348616 -0.219631 -0.226108 -0.166227 0.147271 0.424243 0.295911 -0.206938 -0.113490 -0.175886 -0.079082 0.009051 -0.000277 -0.005506 0.308352 0.175008 0.181926 0.00000 9.50776655e-01 -3.45021009e-01 4.23029700e-02 2.15556035e+02 2.33136704e+00 1.93297725e+02 2.54709762e+00 4.43641751e+00 7.66538128e+01 -8.7897 -4.5515 -0.0006 0.0002 0.0005 2.1121 14.6973 39.6622 67.6497 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.3960 39.6437 67.6427 89.9964 98.9718 141.0501 173.6680 176.1501 205.1629 232.6047 275.0565 327.1688 336.2880 352.6339 414.0006 426.2383 468.0028 490.1419 507.7708 528.0689 562.0287 603.5682 631.2703 689.8010 702.8601 738.3733 749.3679 780.8383 784.7083 800.2109 812.6561 863.6508 877.9309 905.2598 964.4110 974.3475 980.3764 981.5168 996.2517 1021.1548 1043.0596 1076.8520 1095.2273 1131.4459 1146.0951 1172.9649 1178.6873 1221.2587 1237.6916 1262.3862 1271.4686 1284.7884 1377.1980 1377.9835 1404.3948 1421.0340 1427.7108 1442.8685 1454.0869 1476.7656 1479.3474 1514.8155 1580.9355 1599.3980 1612.3222 1639.4820 1665.5216 3015.1844 3057.7081 3111.4968 3126.3526 3133.6526 3136.5446 3139.8479 3157.0807 3159.2735 3172.7829 3194.2045 6.2793 5.5010 4.7039 5.7398 1.0379 4.8640 4.5128 4.2612 6.3153 6.0649 4.6053 3.5399 2.8996 6.1489 3.4958 4.2951 3.2555 8.7685 7.1525 7.6942 3.5115 6.9721 3.3834 10.8825 5.8567 2.1095 2.4791 1.9786 4.3237 3.7511 1.9013 4.8522 1.6101 1.4923 1.3558 4.1485 1.3932 1.5885 1.3415 2.7101 2.5545 2.1747 3.1596 1.3053 1.5051 1.0831 1.2987 2.0028 1.9901 1.7226 3.1207 5.0170 1.4433 1.7366 3.8456 4.1723 1.1885 2.8129 2.5069 1.0444 1.0670 3.8827 7.6360 5.5395 7.5186 7.1662 10.2942 1.0327 1.0907 1.1029 1.0864 1.0876 1.1025 1.0896 1.0953 1.0957 1.0987 1.0953 0.0008 0.0051 0.0127 0.0274 0.0060 0.0570 0.0802 0.0779 0.1566 0.1933 0.2053 0.2232 0.1932 0.4505 0.3530 0.4598 0.4201 1.2411 1.0865 1.2641 0.6535 1.4965 0.7944 3.0509 1.7047 0.6776 0.8202 0.7108 1.5686 1.4152 0.7398 2.1324 0.7312 0.7205 0.7430 2.3204 0.7890 0.9017 0.7845 1.6650 1.6375 1.4858 2.2330 0.9845 1.1648 0.8780 1.0630 1.7600 1.7961 1.6174 2.9724 4.8793 1.6128 1.9428 4.4688 4.9640 1.4274 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