Gaussian 09 GINC-KIMIK2027 CBGUSER 000247057 EM64L-G09RevD.01 29-Jan-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 266.18679999999983 0 1 AuxInfo=1/0/N:16,17,12,14,15,11,19,20,10,13,6,5,8,7,18,21,9,4,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,19.1,20.1/rA:30O1OO1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s5;s5;s6;s1s7s8;s7;s5;s6;s4s10;s8;s11s13;s12;s14s16;s2s4;s18;s19;s2s3s20;s10;s11;s12;s14;s15;s16;s17;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3447.inp" -scrdir="/scratch/" chk=000247057.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 000247057 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 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 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 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 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 1 2 2 3 4 4 5 5 5 6 6 7 7 8 8 10 10 11 11 12 12 13 14 14 15 16 16 17 18 19 19 20 20 9 18 21 21 13 18 6 7 11 8 12 9 10 9 14 13 22 15 23 16 24 15 17 25 26 17 27 28 19 20 29 21 30 1.2024 1.4161 1.4379 1.1895 1.4238 1.28 1.4779 1.4281 1.385 1.4309 1.382 1.5126 1.3766 1.5022 1.3797 1.4215 1.0899 1.4066 1.089 1.4129 1.0872 1.4035 1.4127 1.0909 1.0933 1.3909 1.091 1.0896 1.5022 1.3374 1.0809 1.4996 1.0802 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 13 6 6 7 5 5 8 5 5 9 6 6 9 1 1 7 7 7 13 5 5 15 6 6 16 4 4 10 8 8 17 11 11 13 12 12 17 14 14 16 2 2 4 18 18 20 19 19 21 2 2 3 2 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 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 18 7 11 11 8 12 12 9 10 10 9 14 14 7 8 8 13 22 22 15 23 23 16 24 24 10 15 15 17 25 25 13 26 26 17 27 27 16 28 28 4 19 19 20 29 29 21 30 30 3 20 20 108.1659 124.9516 108.4831 131.0894 120.4262 108.4556 131.0027 120.5416 109.1869 121.6897 129.1234 109.3819 121.1182 129.4998 127.1657 128.3397 104.4913 117.5537 121.0496 121.3796 118.6764 121.2835 120.0393 118.1462 121.5552 120.2985 122.1551 116.5887 121.0919 118.1936 121.0418 120.7646 120.5548 119.9149 119.5291 121.2574 118.874 119.8685 120.7429 119.1611 120.0959 115.4793 107.243 137.2691 108.9311 121.4544 129.6128 108.9329 130.4004 120.6668 118.4571 106.7268 134.816 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 21 21 18 18 18 18 13 13 7 7 11 11 6 6 11 11 6 6 7 7 5 5 12 12 5 5 8 8 5 5 10 10 5 5 9 9 6 6 14 14 6 6 9 9 7 7 22 22 5 5 23 23 6 6 24 24 4 4 10 10 8 8 25 25 12 12 27 27 2 2 4 4 18 18 29 29 19 19 30 30 2 2 2 2 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 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 18 18 21 21 13 13 18 18 6 6 6 6 7 7 7 7 11 11 11 11 8 8 8 8 12 12 12 12 9 9 9 9 10 10 10 10 9 9 9 9 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 15 15 15 15 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 4 19 3 20 10 15 2 19 8 12 8 12 9 10 9 10 15 23 15 23 9 14 9 14 16 24 16 24 1 8 1 8 13 22 13 22 1 7 1 7 17 25 17 25 4 15 4 15 13 26 13 26 17 27 17 27 11 26 11 26 16 28 16 28 14 28 14 28 20 29 20 29 21 30 21 30 2 3 2 3 179.2917 0.1729 179.9418 -0.1766 -47.3507 137.2635 178.7232 -2.5172 0.0621 -179.8115 179.6282 -0.2454 -0.2709 179.7374 -179.8917 0.1167 -179.6857 -0.0206 -0.163 179.5021 0.1732 -179.8458 -179.9375 0.0434 179.8348 -0.0768 -0.026 -179.9376 -179.0166 0.3633 0.9742 -179.6458 0.4502 -178.0696 -179.5396 1.9405 179.0452 -0.3248 -0.9336 179.6964 -0.0348 179.923 179.9418 -0.1003 -176.168 -0.9869 2.3466 177.5278 -0.3714 179.2282 179.9592 -0.4412 0.0024 -179.9572 179.9151 -0.0445 176.4044 -3.1967 0.966 -178.6351 0.011 179.9589 -179.947 0.0009 0.0053 -179.9421 179.9645 0.0171 -0.1035 179.4745 -178.9311 0.647 -0.007 179.9353 -179.5398 0.4026 0.1132 179.9664 -179.8358 0.0175 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 176 180 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 30 30 30 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= 10440 NPrTT= 55083 LenC2= 8729 LenP2D= 28715. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 2.14D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 176 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00676 0.01031 0.01077 0.01183 0.01305 0.01459 0.01607 0.01686 0.01720 0.01779 0.01806 0.01835 0.02008 0.02016 0.02025 0.02067 0.02075 0.02109 0.02131 0.02161 0.02162 0.02185 0.02207 0.02224 0.02918 0.04150 0.04984 0.14983 0.15598 0.15970 0.15993 0.16000 0.16000 0.16001 0.16033 0.16044 0.21982 0.22100 0.22531 0.22734 0.23341 0.23802 0.24057 0.24175 0.24675 0.24842 0.24991 0.24999 0.25033 0.26427 0.28374 0.30061 0.31008 0.31589 0.32878 0.34211 0.34436 0.34699 0.34720 0.34869 0.34912 0.34931 0.35142 0.35969 0.36120 0.36303 0.38128 0.38797 0.40111 0.41082 0.41180 0.42719 0.43375 0.43858 0.44598 0.45975 0.46973 0.47388 0.48787 0.49493 0.56560 0.74673 0.86004 1.08268 RFO step: Lambda=-2.56659094D-07. 1 2 0.00089867 0.00000083 0.00000061 0.00000034 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 2.38356 2.69717 2.75868 2.33878 2.65861 2.45007 2.80595 2.69934 2.66155 2.70144 2.65708 2.85159 2.63887 2.84059 2.65071 2.70820 2.07025 2.67029 2.06902 2.68500 2.06980 2.69783 2.68179 2.06906 2.06758 2.67702 2.07047 2.06923 2.80086 2.58324 2.05891 2.80958 2.05856 1.87627 2.18345 1.89318 2.30320 2.08645 1.89397 2.29422 2.09500 1.90081 2.13527 2.24709 1.90240 2.12407 2.25672 2.21789 2.23085 1.83443 2.06497 2.09592 2.12087 2.07408 2.11936 2.08963 2.06723 2.11975 2.09620 2.16387 2.03519 2.08200 2.06361 2.09968 2.11989 2.12242 2.11090 2.04983 2.11616 2.08408 2.08295 2.10030 2.09501 2.08788 2.05656 1.88552 2.33940 1.89760 2.15856 2.22627 1.90352 2.24710 2.13241 2.12345 1.86173 2.29797 3.09942 0.01179 3.13392 -0.01601 -0.64924 2.56316 3.02215 -0.19085 -0.00147 3.14025 3.11034 -0.03113 0.00222 3.13738 -3.11391 0.02125 -3.11518 0.01026 -0.00606 3.11938 0.00012 3.13973 -3.14159 -0.00197 -3.14128 -0.00050 0.00045 3.14123 -3.13852 -0.00210 0.01004 -3.13673 0.00177 -3.08334 3.13557 0.05046 3.13755 0.00118 -0.00187 -3.13823 0.00269 -3.14143 -3.14132 -0.00226 -3.10795 -0.03895 -0.02368 3.04532 -0.03194 3.11830 3.12552 -0.00742 0.00023 -3.14134 -3.14055 0.00106 3.12930 -0.02065 0.05503 -3.09492 -0.00196 3.13855 -3.14099 -0.00048 0.00053 -3.13999 -3.14108 0.00158 -0.00268 3.09970 -3.07787 0.02451 -0.00748 3.11527 -3.10791 0.01484 0.01468 -3.13641 -3.10955 0.02255 -0.00001 0.00009 0.00005 0.00008 -0.00006 -0.00011 0.00000 -0.00004 0.00004 -0.00004 0.00003 0.00004 0.00003 0.00005 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00004 0.00002 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00003 0.00004 0.00001 0.00000 0.00000 0.00000 0.00006 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00002 -0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00005 -0.00002 -0.00003 0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00008 -0.00002 -0.00006 -0.00001 0.00004 -0.00002 -0.00002 0.00001 0.00001 0.00007 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00002 -0.00002 0.00001 0.00000 0.00000 0.00001 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 -0.00005 -0.00003 0.00001 0.00003 0.00004 0.00002 0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00015 -0.00007 -0.00006 0.00009 -0.00002 0.00008 0.00001 0.00001 -0.00002 -0.00001 -0.00001 -0.00018 -0.00001 -0.00015 0.00000 -0.00004 -0.00003 -0.00007 -0.00002 -0.00008 -0.00003 0.00001 -0.00008 -0.00003 0.00000 0.00000 -0.00001 -0.00002 -0.00008 0.00005 -0.00004 -0.00016 -0.00006 -0.00005 -0.00015 -0.00002 0.00003 -0.00001 -0.00002 0.00004 -0.00002 -0.00002 0.00001 0.00001 -0.00002 0.00002 0.00000 -0.00003 -0.00006 0.00009 -0.00003 0.00001 0.00001 0.00000 -0.00002 0.00002 -0.00001 -0.00002 0.00003 -0.00008 0.00006 0.00002 -0.00002 -0.00008 0.00010 0.00000 0.00000 0.00000 0.00003 0.00004 -0.00006 0.00001 0.00007 -0.00007 -0.00004 0.00004 -0.00005 -0.00004 0.00004 0.00001 -0.00001 0.00001 0.00000 -0.00012 0.00006 0.00006 -0.00033 0.00038 -0.00036 -0.00008 0.00002 0.00005 0.00018 -0.00075 0.00000 -0.00015 0.00002 -0.00012 0.00010 0.00004 0.00008 0.00002 0.00001 -0.00005 0.00004 -0.00001 -0.00010 -0.00007 0.00003 0.00006 0.00008 0.00006 -0.00008 -0.00009 -0.00009 -0.00015 -0.00003 -0.00009 -0.00006 0.00009 -0.00013 0.00002 0.00009 0.00015 0.00005 0.00012 0.00000 -0.00006 0.00004 -0.00002 0.00007 0.00003 -0.00008 -0.00011 -0.00006 -0.00003 -0.00001 0.00002 0.00004 0.00002 0.00005 0.00004 -0.00001 -0.00004 0.00002 -0.00001 -0.00004 -0.00003 0.00002 0.00003 0.00002 0.00001 0.00004 0.00003 -0.00057 -0.00014 0.00031 0.00073 0.00051 0.00030 0.00007 -0.00015 -0.00027 0.00004 -0.00008 0.00023 -0.00024 0.00034 0.00025 -0.00007 -0.00007 -0.00025 -0.00003 -0.00015 0.00010 -0.00011 0.00007 0.00045 0.00008 0.00042 0.00003 0.00005 0.00007 0.00011 0.00006 0.00015 0.00009 0.00007 0.00018 0.00005 0.00000 0.00005 0.00003 0.00004 0.00002 -0.00001 0.00008 0.00025 0.00011 0.00015 0.00057 0.00007 -0.00005 -0.00001 0.00007 -0.00010 0.00002 0.00006 0.00005 -0.00012 0.00005 -0.00001 -0.00004 0.00007 0.00016 -0.00025 0.00004 -0.00003 -0.00001 -0.00003 0.00011 -0.00007 0.00005 0.00007 -0.00012 0.00016 -0.00006 -0.00010 0.00004 0.00027 -0.00031 0.00005 -0.00001 -0.00004 -0.00008 -0.00013 0.00021 -0.00003 -0.00021 0.00024 0.00023 -0.00021 -0.00007 0.00020 -0.00009 -0.00010 0.00005 -0.00001 -0.00004 0.00057 -0.00019 -0.00038 0.00012 0.00101 -0.00086 -0.00044 -0.00023 -0.00020 0.00191 0.00073 0.00006 -0.00003 0.00025 0.00016 0.00052 0.00032 0.00035 0.00016 -0.00044 -0.00013 -0.00022 0.00008 -0.00061 -0.00030 -0.00054 -0.00022 0.00024 0.00016 0.00014 0.00007 0.00187 -0.00086 0.00208 -0.00065 0.00000 0.00004 -0.00023 -0.00019 -0.00187 0.00090 -0.00221 0.00055 0.00014 0.00002 0.00052 0.00040 -0.00005 -0.00009 -0.00009 -0.00013 0.00014 -0.00007 -0.00016 -0.00037 0.00002 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0.00210 -0.00003 0.00006 -0.00018 0.00028 0.00004 0.00062 0.00037 0.00043 0.00018 -0.00043 -0.00018 -0.00018 0.00006 -0.00071 -0.00037 -0.00051 -0.00016 0.00032 0.00023 0.00006 -0.00003 0.00178 -0.00102 0.00206 -0.00074 -0.00005 0.00013 -0.00036 -0.00017 -0.00178 0.00105 -0.00216 0.00067 0.00014 -0.00004 0.00056 0.00038 0.00002 -0.00005 -0.00017 -0.00024 0.00008 -0.00010 -0.00016 -0.00035 0.00006 -0.00002 0.00015 0.00007 -0.00002 0.00016 0.00004 0.00022 -0.00002 -0.00006 0.00017 0.00012 -0.00008 -0.00004 -0.00001 0.00004 -0.00182 -0.00129 0.00014 0.00067 0.00148 0.00067 0.00092 0.00011 -0.00062 0.00018 0.00012 0.00092 2.38346 2.69744 2.75887 2.33880 2.65852 2.44990 2.80593 2.69920 2.66164 2.70132 2.65713 2.85185 2.63894 2.84085 2.65074 2.70821 2.07030 2.67033 2.06906 2.68507 2.06985 2.69791 2.68189 2.06909 2.06759 2.67707 2.07049 2.06925 2.80081 2.58327 2.05895 2.80967 2.05861 1.87637 2.18386 1.89322 2.30317 2.08643 1.89402 2.29416 2.09501 1.90084 2.13533 2.24699 1.90242 2.12408 2.25668 2.21793 2.23095 1.83427 2.06498 2.09590 2.12087 2.07405 2.11945 2.08957 2.06726 2.11980 2.09612 2.16395 2.03518 2.08192 2.06363 2.09987 2.11969 2.12247 2.11090 2.04979 2.11611 2.08399 2.08309 2.10028 2.09486 2.08804 2.05675 1.88535 2.33928 1.89775 2.15851 2.22618 1.90355 2.24710 2.13237 2.12391 1.86160 2.29765 3.09920 0.01318 3.13269 -0.01653 -0.64946 2.56301 3.02425 -0.19087 -0.00141 3.14007 3.11061 -0.03109 0.00284 3.13775 -3.11349 0.02143 -3.11560 0.01009 -0.00624 3.11944 -0.00059 3.13937 3.14109 -0.00213 -3.14096 -0.00027 0.00052 3.14120 -3.13673 -0.00312 0.01210 -3.13747 0.00172 -3.08321 3.13521 0.05028 3.13577 0.00224 -0.00403 -3.13756 0.00283 -3.14148 -3.14076 -0.00188 -3.10793 -0.03900 -0.02385 3.04508 -0.03186 3.11820 3.12536 -0.00777 0.00029 -3.14135 -3.14041 0.00113 3.12928 -0.02049 0.05507 -3.09471 -0.00198 3.13849 -3.14083 -0.00036 0.00045 -3.14003 -3.14109 0.00162 -0.00450 3.09841 -3.07773 0.02518 -0.00600 3.11594 -3.10699 0.01495 0.01405 -3.13623 -3.10943 0.02347 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000106 0.000024 0.003823 0.000898 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.513486e-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 1 2 2 3 4 4 5 5 5 6 6 7 7 8 8 10 10 11 11 12 12 13 14 14 15 16 16 17 18 19 19 20 20 9 18 21 21 13 18 6 7 11 8 12 9 10 9 14 13 22 15 23 16 24 15 17 25 26 17 27 28 19 20 29 21 30 1.2613 1.4273 1.4598 1.2376 1.4069 1.2965 1.4848 1.4284 1.4084 1.4295 1.4061 1.509 1.3964 1.5032 1.4027 1.4331 1.0955 1.4131 1.0949 1.4208 1.0953 1.4276 1.4191 1.0949 1.0941 1.4166 1.0956 1.095 1.4822 1.367 1.0895 1.4868 1.0893 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 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 18 13 6 6 7 5 5 8 5 5 9 6 6 9 1 1 7 7 7 13 5 5 15 6 6 16 4 4 10 8 8 17 11 11 13 12 12 17 14 14 16 2 2 4 18 18 20 19 19 21 2 2 3 2 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 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 18 7 11 11 8 12 12 9 10 10 9 14 14 7 8 8 13 22 22 15 23 23 16 24 24 10 15 15 17 25 25 13 26 26 17 27 27 16 28 28 4 19 19 20 29 29 21 30 30 3 20 20 107.5021 125.1022 108.471 131.9635 119.5449 108.5164 131.4489 120.0347 108.9083 122.3418 128.7488 108.9993 121.7001 129.3005 127.0758 127.8186 105.1049 118.3141 120.0871 121.5172 118.8362 121.4302 119.7272 118.4435 121.4528 120.1037 123.9806 116.6078 119.2895 118.236 120.3029 121.461 121.6057 120.9457 117.4468 121.2471 119.4089 119.344 120.3385 120.0351 119.6264 117.8321 108.0326 134.0376 108.7242 123.6763 127.5556 109.0635 128.7494 122.1783 121.6645 106.6693 131.664 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001 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 21 21 18 18 18 18 13 13 7 7 11 11 6 6 11 11 6 6 7 7 5 5 12 12 5 5 8 8 5 5 10 10 5 5 9 9 6 6 14 14 6 6 9 9 7 7 22 22 5 5 23 23 6 6 24 24 4 4 10 10 8 8 25 25 12 12 27 27 2 2 4 4 18 18 29 29 19 19 30 2 2 2 2 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 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 18 18 21 21 13 13 18 18 6 6 6 6 7 7 7 7 11 11 11 11 8 8 8 8 12 12 12 12 9 9 9 9 10 10 10 10 9 9 9 9 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 15 15 15 15 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 4 19 3 20 10 15 2 19 8 12 8 12 9 10 9 10 15 23 15 23 9 14 9 14 16 24 16 24 1 8 1 8 13 22 13 22 1 7 1 7 17 25 17 25 4 15 4 15 13 26 13 26 17 27 17 27 11 26 11 26 16 28 16 28 14 28 14 28 20 29 20 29 21 30 21 30 2 3 2 177.5836 0.6756 179.5601 -0.9172 -37.1989 146.8581 173.1565 -10.9348 -0.0841 179.9231 178.2092 -1.7836 0.1272 179.7589 -178.4141 1.2176 -178.4865 0.5881 -0.3473 178.7273 0.0067 179.8934 180.0004 -0.1129 -179.9819 -0.0286 0.0261 179.9793 -179.8238 -0.1202 0.5752 -179.7213 0.1017 -176.6624 179.6549 2.8909 179.7684 0.0679 -0.1071 -179.8076 0.1541 -179.9908 -179.9843 -0.1292 -178.0723 -2.2315 -1.3568 174.484 -1.8299 178.6655 179.0793 -0.4252 0.0134 -179.9853 -179.9405 0.0607 179.2957 -1.1831 3.1528 -177.3261 -0.1124 179.8258 -179.9657 -0.0275 0.0305 -179.908 -179.9708 0.0907 -0.1533 177.5999 -176.3488 1.4043 -0.4287 178.4915 -178.0701 0.8502 0.8409 -179.7029 -178.1642 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 266.18679999999983 AuxInfo=1/0/N:16,17,12,14,15,11,19,20,10,13,6,5,8,7,18,21,9,4,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,19.1,20.1/rA:30O1OO1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s5;s5;s6;s1s7s8;s7;s5;s6;s4s10;s8;s11s13;s12;s14s16;s2s4;s18;s19;s2s3s20;s10;s11;s12;s14;s15;s16;s17;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.136690 0.000000 8.749950 2.261059 0.000000 5.550468 2.281022 4.508928 0.000000 3.557649 6.416042 8.515523 4.204807 0.000000 3.559730 7.848378 9.905707 5.662308 1.477903 0.000000 2.435412 5.742076 7.715160 3.715904 1.428106 2.358370 0.000000 2.437911 8.119214 10.040676 6.083318 2.360211 1.430902 2.383629 0.000000 1.202424 6.948929 8.765417 5.090499 2.397339 2.393907 1.512580 1.502206 0.000000 3.109588 4.394390 6.358551 2.490371 2.449472 3.672002 1.376581 3.736812 2.609707 0.000000 4.814419 5.952244 8.128684 3.709633 1.384979 2.606321 2.441510 3.719882 3.711893 2.852734 0.000000 4.815818 8.997796 11.096859 6.768276 2.602738 1.382005 3.714599 2.442789 3.704610 4.980588 3.294891 0.000000 4.503556 3.646225 5.805950 1.423791 2.784710 4.240463 2.392866 4.714358 3.854096 1.421453 2.440417 5.361105 0.000000 3.128112 9.456772 11.328182 7.453428 3.673397 2.447801 3.742266 1.379725 2.607100 5.069961 4.984260 2.846252 6.092284 0.000000 5.190196 4.613361 6.812304 2.405406 2.401306 3.834237 2.783180 4.708465 4.277105 2.459884 1.406584 4.678313 1.403545 6.057264 0.000000 5.185719 10.237302 12.290932 8.036366 3.832051 2.397629 4.701518 2.775690 4.260335 6.050346 4.683031 1.412947 6.616329 2.437099 6.046114 0.000000 4.513729 10.440919 12.397015 8.330798 4.242610 2.786750 4.716119 2.396099 3.846649 6.090227 5.366606 2.443475 6.922200 1.412743 6.620670 1.390914 0.000000 5.842767 1.416056 3.420797 1.279995 5.098144 6.505136 4.384396 6.749135 5.596806 3.054040 4.760043 7.683321 2.398681 8.084497 3.516826 8.893202 9.068802 0.000000 5.557666 2.350066 3.482990 2.592225 5.486625 6.751326 4.573332 6.772450 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6.842175 2.635492 1.406065 3.745450 2.456162 3.720263 5.036654 3.357517 0.000000 4.556309 3.672347 5.897240 1.406873 2.840856 4.301528 2.429452 4.765376 3.882099 1.433119 2.479774 5.452046 0.000000 3.166273 9.503590 11.355832 7.515137 3.705030 2.473561 3.770773 1.402696 2.626418 5.112836 5.044091 2.870488 6.164879 0.000000 5.241915 4.709585 6.999592 2.411752 2.429027 3.871355 2.794340 4.738110 4.285904 2.468566 1.413054 4.744876 1.427630 6.113508 0.000000 5.250380 10.344782 12.422036 8.114423 3.870255 2.428757 4.737940 2.798342 4.284175 6.109591 4.752151 1.420838 6.710270 2.460020 6.117810 0.000000 4.561469 10.521828 12.473432 8.408846 4.287223 2.825490 4.754489 2.421792 3.870752 6.147007 5.443922 2.472604 7.014076 1.419145 6.695972 1.416618 0.000000 5.832498 1.427280 3.503638 1.296523 5.148185 6.554054 4.400590 6.772474 5.592641 3.041686 4.818988 7.770973 2.399594 8.121402 3.579956 8.975680 9.133300 0.000000 5.444595 2.354486 3.536758 2.559165 5.457027 6.716233 4.501399 6.705041 5.425418 3.242336 5.419956 7.996830 3.144072 7.960487 4.405897 9.079371 9.069446 1.482150 0.000000 6.552378 2.363629 2.487688 3.594191 6.822775 8.073020 5.836468 8.004123 6.676150 4.563340 6.752524 9.359922 4.427570 9.221875 5.668241 10.426021 10.370873 2.316513 1.366991 0.000000 7.525376 1.459831 1.237627 3.542822 7.422375 8.783575 6.548288 8.855123 7.553155 5.178917 7.133571 10.035623 4.725755 10.142265 5.874791 11.194777 11.247796 2.328406 2.325244 1.486765 0.000000 2.962709 4.170269 5.902282 2.801918 3.461522 4.523927 2.164268 4.283541 2.899669 1.095531 3.964375 5.909195 2.212576 5.522834 3.471365 6.859562 6.704992 2.912495 2.824619 4.015432 4.727529 0.000000 5.792325 6.875758 9.150756 4.586380 2.188763 2.977087 3.455552 4.302034 4.578499 3.965174 1.094877 3.218282 3.465048 5.449508 2.174815 4.633779 5.574086 5.727156 6.392764 7.701840 8.017223 5.058892 0.000000 5.793402 9.218527 11.424009 6.907885 2.965862 2.187203 4.292336 3.459787 4.574547 5.439801 3.213294 1.095288 5.577201 3.965669 4.620959 2.186216 3.460798 7.929939 8.293786 9.656521 10.226953 6.414406 2.723035 0.000000 2.998571 9.854032 11.566572 8.016397 4.534589 3.463617 4.302360 2.171685 2.915397 5.532261 5.922482 3.965286 6.731511 1.094901 6.871821 3.460341 2.198799 8.494165 8.198855 9.385798 10.376899 5.741542 6.428349 5.060512 0.000000 6.325846 4.657126 6.949983 2.578163 3.430243 4.807532 3.887668 5.778731 5.379298 3.444209 2.187201 5.513589 2.162208 7.134352 1.094118 6.922522 7.623450 3.773469 4.804316 5.939761 5.921596 4.358673 2.518635 5.206287 7.929644 0.000000 6.339712 11.282513 13.394616 9.018878 4.794101 3.421811 5.771772 3.893924 5.378590 7.123040 5.503264 2.179003 7.625139 3.447123 6.905370 1.095645 2.174505 9.926975 10.073747 11.426277 12.169772 7.913036 5.197638 2.508213 4.361355 7.617856 0.000000 5.316484 11.564608 13.475800 9.479466 5.380859 3.920328 5.793482 3.419065 4.792875 7.177099 6.533294 3.457853 8.089961 2.183703 7.790913 2.177023 1.094987 10.174488 10.055599 11.335105 12.252959 7.673648 6.625691 4.354769 2.538705 8.715008 2.494842 0.000000 4.657513 3.393270 4.573998 2.987739 4.890683 6.022755 3.882618 5.914539 4.657279 2.826031 5.060503 7.309702 3.077695 7.113477 4.285338 8.312015 8.233469 2.274796 1.089526 2.207118 3.388295 2.435191 6.055814 7.687227 7.323147 4.871486 9.316321 9.190446 0.000000 6.933987 3.400270 2.889702 4.640892 7.564221 8.724959 6.517101 8.540113 7.193358 5.333239 7.603134 10.021238 5.361504 9.677617 6.602668 11.012320 10.865244 3.383801 2.217984 1.089341 2.263224 4.699006 8.561712 10.376883 9.751537 6.923023 12.023569 11.783215 2.712993 0.000000 1.0161804 0.1285425 0.1163712 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= 217 217 217 217 217 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 10440 NPrTT= 55083 LenC2= 8720 LenP2D= 28626. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 2.18D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 217 217 217 217 217 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -932.096907345599 -932.132806387090 -0.035899041491 -930.873466603783 1.259339783307 -932.243205395416 -1.369738791633 -932.199136707389 0.044068688027 -932.352984693717 -0.153847986328 -932.411290214611 -0.058305520894 -932.413673696795 -0.002383482185 -932.414379404768 -0.000705707973 -932.414493165830 -0.000113761062 -932.414505626028 -0.000012460199 -932.414546994732 -0.000041368703 -932.414535143691 0.000011851041 -932.414548510534 -0.000013366843 -932.414548994733 -0.000000484200 -932.414549080979 -0.000000086246 -932.414549100499 -0.000000019520 -932.414549102400 -0.000000001901 -932.414549102561 -0.000000000161 -932.414549102579 -0.000000000018 -932.414549103 20 9.290250660302e+02 -5.019497175818e+03 1.735142488634e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956349. IVT= 177298 IEndB= 177298 NGot= 939524096 MDV= 598572128 LenX= 598572128 LenY= 598519703 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.19413839e+00 -6.03091423e-01 1.23206669e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.017208702 0.085184775 0.011287467 0.005329028 -0.002768214 -0.003823650 -0.080702435 0.007919276 -0.003717584 0.021990512 -0.009548443 0.001665176 0.008268902 0.014326665 0.003760356 -0.013361418 0.012287307 -0.000330201 0.014456428 -0.003687032 0.001399427 -0.010335007 -0.009321007 -0.002840841 0.014376214 -0.079825500 -0.011000489 -0.009169367 0.001918603 0.000971392 -0.002764073 -0.011276737 -0.000847600 0.007124184 -0.008442855 -0.000426089 -0.023536526 0.007308851 -0.004137435 0.009754689 0.009365349 0.002879952 0.003849225 -0.011971905 -0.003520302 0.004385657 -0.015469078 -0.001682448 0.007898454 0.014141195 0.003005919 -0.011787495 0.008248865 0.004373549 0.028372728 -0.013733557 -0.014076320 -0.028563390 0.003308733 -0.001107719 0.064489868 -0.002154090 0.008278800 -0.001750724 0.003393888 -0.000808158 0.001365246 -0.003797681 -0.000219813 -0.000185982 -0.005406731 -0.000774697 -0.000253892 0.002968431 0.000408901 -0.002335680 0.001487111 -0.000672840 0.003043476 -0.001324156 0.000195129 0.003896558 0.000583738 0.000505846 0.003938609 0.002523047 0.005312036 -0.000585087 0.003761153 0.005942236 0.085184775 0.018615965 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -932.429906789216 -932.429951946167 -0.000045156951 -932.429950033860 0.000001912307 -932.429952640823 -0.000002606963 -932.429952674007 -0.000000033184 -932.429952791687 -0.000000117680 -932.429952796107 -0.000000004421 -932.429952796504 -0.000000000397 -932.429952796661 -0.000000000156 -932.429952796687 -0.000000000026 -932.429952797 10 9.280514957976e+02 -4.995890299124e+03 1.723871260915e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956349. IVT= 177298 IEndB= 177298 NGot= 939524096 MDV= 598572128 LenX= 598572128 LenY= 598519703 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.830573 -18.790817 -18.777426 -14.038692 -10.052369 -10.033668 -10.007684 -9.978685 -9.967577 -9.962468 -9.947800 -9.945673 -9.942822 -9.939898 -9.938988 -9.938745 -9.937931 -9.936120 -9.935656 -9.933779 -9.933198 -1.036687 -0.977443 -0.967996 -0.891857 -0.835085 -0.796737 -0.777588 -0.751429 -0.719546 -0.704837 -0.689786 -0.644884 -0.627870 -0.602791 -0.573931 -0.559623 -0.550286 -0.539428 -0.526114 -0.501367 -0.481546 -0.459281 -0.453805 -0.437533 -0.434222 -0.425903 -0.421624 -0.415683 -0.414555 -0.405663 -0.404681 -0.393196 -0.384496 -0.371977 -0.368939 -0.349603 -0.345626 -0.344194 -0.343714 -0.333665 -0.325379 -0.304803 -0.294350 -0.264445 -0.261718 -0.259828 -0.255077 -0.249027 -0.223293 -0.212805 -0.150704 -0.134376 -0.086610 -0.057873 -0.040680 -0.019072 -0.008969 0.012447 0.051077 0.077502 0.078673 0.082811 0.094325 0.103310 0.105133 0.108327 0.109429 0.110974 0.118920 0.127434 0.130305 0.147647 0.153170 0.162555 0.165121 0.177767 0.189214 0.202253 0.205057 0.214494 0.224229 0.233264 0.241190 0.247460 0.253207 0.258383 0.263097 0.274218 0.274981 0.276274 0.283386 0.288478 0.295469 0.300116 0.305631 0.313063 0.318152 0.323219 0.325298 0.333321 0.336684 0.341053 0.345642 0.350128 0.356208 0.358619 0.363303 0.368097 0.370297 0.379453 0.381114 0.387170 0.392298 0.401178 0.403147 0.407441 0.415652 0.423608 0.432240 0.435525 0.447238 0.455099 0.466187 0.481484 0.488088 0.499411 0.510169 0.512741 0.517423 0.539529 0.554857 0.559693 0.577561 0.583843 0.590121 0.599073 0.614180 0.625554 0.636467 0.657839 0.662887 0.679405 0.700909 0.710910 0.719485 0.752762 0.761608 0.769079 0.781844 0.785036 0.793689 0.807494 0.814769 0.829056 0.832743 0.884511 0.897668 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13255 0.85911 0.98023 0.86369 1.32892 1.07037 0.95867 0.39386 0.21871 0.34332 1.13251 0.85911 0.96711 0.89335 0.99785 1.19716 1.19401 0.17895 0.40345 0.39212 1.13258 0.85907 0.98693 0.84348 1.05793 1.11024 1.19290 0.19855 0.37735 0.39475 1.15960 0.83044 0.87520 0.73313 0.95236 0.99566 1.01496 -0.09753 0.21379 0.28294 1.17434 0.81372 0.75415 0.46724 0.90776 0.92621 0.77141 -0.12192 -0.17034 0.19419 1.17435 0.81373 0.75444 0.45252 0.91380 0.92202 0.76977 -0.10818 -0.18202 0.20471 1.17432 0.81369 0.74867 0.49211 0.92671 0.90259 0.78846 -0.09407 -0.19983 0.23085 1.17432 0.81374 0.75020 0.47019 0.91592 0.90864 0.79334 -0.02796 -0.24708 0.22030 1.17460 0.81362 0.78954 0.35391 0.92190 0.86672 0.68680 0.41738 0.10863 0.18333 1.17434 0.81388 0.74913 0.60529 0.93192 0.93522 0.75483 0.13629 0.21900 0.22043 1.17436 0.81402 0.74991 0.55879 0.91833 0.93645 0.76613 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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 O O O N C C C C C C C C C C C C C C C C C H H H H H H H H H -0.149429 -0.215604 -0.153770 0.039460 0.283230 0.284875 0.216498 0.228390 -0.316436 -0.540334 -0.377099 -0.395667 0.225869 -0.413264 -0.360621 -0.215108 -0.229812 0.066912 -0.228431 -0.289835 0.140797 0.303482 0.253312 0.249655 0.281887 0.268992 0.234918 0.239746 0.287685 0.279701 0.00000 2.57168060e+00 -7.73048617e-01 1.10364423e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.5366 -1.9649 2.8052 7.3795 -134.2085 -116.0463 -120.2490 -12.5161 -12.1730 1.9605 -10.7072 7.4550 3.2523 -12.5161 -12.1730 1.9605 454.3537 -17.0026 -20.1548 10.3649 20.7793 64.2411 -22.3778 23.1464 -14.4232 0.9760 -11240.1772 -1168.1180 -346.6943 90.7307 -166.8066 43.8158 -133.7578 -58.5647 -147.0950 -1711.8421 -1722.6404 -255.1530 -3.4428 -27.2037 13.3038 0 -932.4299528 7.462E-9 4.74E-5 -7.9605759,5.5425824,2.4179935,-9.3054354,-9.0503488,1.4575541 C01 [X(C17H9N1O3)] 2.5716806 -0.7730486 1.1036442 @ -0.000004140 -0.000015930 0.000030506 -0.000049087 -0.000082011 0.000038676 -0.000076513 0.000050882 0.000036297 0.000012968 0.000104877 0.000112089 0.000002790 0.000077659 0.000007990 -0.000023153 0.000059741 -0.000007153 0.000026757 -0.000115988 0.000027686 0.000026668 -0.000103196 0.000043270 -0.000010893 0.000109846 -0.000111004 -0.000036906 -0.000002877 0.000015316 -0.000010638 -0.000029909 -0.000007593 0.000000101 -0.000007479 -0.000002131 -0.000078853 -0.000011039 -0.000009551 -0.000033013 0.000023781 0.000008508 0.000042114 -0.000027071 0.000005634 0.000016413 -0.000007708 -0.000002129 0.000024340 -0.000005639 -0.000005521 0.000161953 0.000078922 -0.000164296 0.000005857 -0.000105525 0.000006734 -0.000026899 0.000055209 -0.000005951 0.000021687 -0.000049429 -0.000018908 -0.000005192 0.000009837 -0.000003554 -0.000006594 -0.000009519 0.000002171 0.000005958 -0.000009765 0.000002319 0.000020743 -0.000000484 -0.000001461 -0.000003216 0.000002450 -0.000004942 -0.000004847 -0.000011304 -0.000002384 -0.000001951 0.000014466 -0.000000165 0.000004489 -0.000007342 0.000015519 -0.000000942 0.000014543 -0.000005973 266.18679999999983 AuxInfo=1/0/N:16,17,12,14,15,11,19,20,10,13,6,5,8,7,18,21,9,4,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,19.1,20.1/rA:30O1OO1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s5;s5;s6;s1s7s8;s7;s5;s6;s4s10;s8;s11s13;s12;s14s16;s2s4;s18;s19;s2s3s20;s10;s11;s12;s14;s15;s16;s17;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000247057 EM64L-G09RevD.01 29-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C17H9NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 266.18679999999983 0 1 AuxInfo=1/0/N:16,17,12,14,15,11,19,20,10,13,6,5,8,7,18,21,9,4,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,19.1,20.1/rA:30O1OO1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s5;s5;s6;s1s7s8;s7;s5;s6;s4s10;s8;s11s13;s12;s14s16;s2s4;s18;s19;s2s3s20;s10;s11;s12;s14;s15;s16;s17;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18356.inp" -scrdir="/scratch/" chk=000247057-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 000247057 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 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 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 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 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| 0.000162 0.000052 0.011921 0.004309 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.059684e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1411.5375981565 228 540 228 71 71 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 30 30 30 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 0 266.18679999999983 AuxInfo=1/0/N:16,17,12,14,15,11,19,20,10,13,6,5,8,7,18,21,9,4,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,19.1,20.1/rA:30O1OO1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s5;s5;s6;s1s7s8;s7;s5;s6;s4s10;s8;s11s13;s12;s14s16;s2s4;s18;s19;s2s3s20;s10;s11;s12;s14;s15;s16;s17;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.119173 0.000000 8.678638 2.357900 0.000000 5.598957 2.333673 4.642511 0.000000 3.608892 6.491914 8.634169 4.244344 0.000000 3.609946 7.920629 10.006302 5.707930 1.484846 0.000000 2.482526 5.774621 7.765156 3.747490 1.428428 2.364137 0.000000 2.485069 8.155557 10.074496 6.124268 2.365703 1.429540 2.391395 0.000000 1.261323 6.952017 8.755227 5.116907 2.390495 2.387940 1.508996 1.503174 0.000000 3.144551 4.399121 6.386519 2.507368 2.474796 3.701264 1.396428 3.761955 2.620097 0.000000 4.878156 6.043948 8.298158 3.726706 1.408433 2.642949 2.451161 3.750986 3.722703 2.870453 0.000000 4.882707 9.114507 11.253725 6.842176 2.635492 1.406064 3.745449 2.456162 3.720264 5.036654 3.357518 0.000000 4.556309 3.672347 5.897240 1.406874 2.840855 4.301528 2.429452 4.765376 3.882099 1.433118 2.479774 5.452046 0.000000 3.166273 9.503589 11.355831 7.515138 3.705030 2.473561 3.770772 1.402695 2.626418 5.112836 5.044091 2.870487 6.164879 0.000000 5.241914 4.709585 6.999592 2.411753 2.429027 3.871356 2.794339 4.738110 4.285904 2.468566 1.413054 4.744877 1.427629 6.113508 0.000000 5.250380 10.344782 12.422036 8.114424 3.870255 2.428757 4.737939 2.798342 4.284175 6.109591 4.752151 1.420838 6.710270 2.460020 6.117810 0.000000 4.561469 10.521828 12.473432 8.408846 4.287223 2.825490 4.754489 2.421791 3.870753 6.147007 5.443922 2.472604 7.014076 1.419145 6.695972 1.416618 0.000000 5.832497 1.427280 3.503638 1.296523 5.148184 6.554055 4.400590 6.772474 5.592641 3.041686 4.818987 7.770973 2.399594 8.121401 3.579956 8.975680 9.133300 0.000000 5.444594 2.354486 3.536758 2.559165 5.457026 6.716234 4.501400 6.705042 5.425418 3.242336 5.419956 7.996830 3.144072 7.960487 4.405897 9.079371 9.069447 1.482151 0.000000 6.552378 2.363629 2.487688 3.594192 6.822775 8.073021 5.836468 8.004123 6.676150 4.563339 6.752523 9.359922 4.427570 9.221875 5.668241 10.426021 10.370873 2.316514 1.366991 0.000000 7.525376 1.459832 1.237627 3.542823 7.422375 8.783576 6.548289 8.855124 7.553155 5.178917 7.133571 10.035624 4.725756 10.142265 5.874791 11.194777 11.247796 2.328406 2.325244 1.486765 0.000000 2.962709 4.170268 5.902282 2.801918 3.461522 4.523928 2.164268 4.283542 2.899669 1.095531 3.964375 5.909196 2.212576 5.522834 3.471365 6.859562 6.704992 2.912495 2.824618 4.015432 4.727529 0.000000 5.792325 6.875759 9.150756 4.586381 2.188764 2.977087 3.455552 4.302035 4.578499 3.965174 1.094878 3.218282 3.465048 5.449508 2.174816 4.633779 5.574086 5.727157 6.392764 7.701841 8.017224 5.058893 0.000000 5.793401 9.218527 11.424009 6.907885 2.965862 2.187202 4.292335 3.459787 4.574547 5.439801 3.213295 1.095288 5.577201 3.965668 4.620959 2.186216 3.460798 7.929939 8.293787 9.656521 10.226953 6.414406 2.723035 0.000000 2.998571 9.854031 11.566572 8.016397 4.534589 3.463617 4.302360 2.171685 2.915397 5.532262 5.922482 3.965286 6.731511 1.094901 6.871821 3.460341 2.198799 8.494165 8.198855 9.385798 10.376899 5.741542 6.428349 5.060512 0.000000 6.325846 4.657126 6.949983 2.578164 3.430243 4.807532 3.887668 5.778731 5.379298 3.444209 2.187201 5.513590 2.162208 7.134352 1.094118 6.922523 7.623450 3.773469 4.804316 5.939762 5.921597 4.358673 2.518636 5.206287 7.929644 0.000000 6.339713 11.282512 13.394615 9.018878 4.794101 3.421811 5.771771 3.893924 5.378590 7.123040 5.503264 2.179002 7.625139 3.447123 6.905369 1.095645 2.174505 9.926975 10.073746 11.426276 12.169772 7.913036 5.197637 2.508212 4.361355 7.617856 0.000000 5.316484 11.564608 13.475800 9.479466 5.380859 3.920328 5.793482 3.419064 4.792875 7.177099 6.533294 3.457852 8.089961 2.183703 7.790914 2.177023 1.094987 10.174488 10.055599 11.335105 12.252959 7.673649 6.625691 4.354769 2.538706 8.715008 2.494842 0.000000 4.657513 3.393270 4.573998 2.987739 4.890683 6.022756 3.882619 5.914539 4.657279 2.826031 5.060503 7.309702 3.077696 7.113477 4.285338 8.312015 8.233470 2.274796 1.089526 2.207117 3.388295 2.435191 6.055815 7.687228 7.323147 4.871486 9.316321 9.190447 0.000000 6.933986 3.400270 2.889702 4.640892 7.564220 8.724959 6.517101 8.540113 7.193358 5.333239 7.603134 10.021238 5.361503 9.677617 6.602667 11.012320 10.865244 3.383800 2.217983 1.089341 2.263224 4.699006 8.561712 10.376882 9.751536 6.923022 12.023568 11.783215 2.712992 0.000000 C17H9NO3 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 0 266.18679999999983 AuxInfo=1/0/N:16,17,12,14,15,11,19,20,10,13,6,5,8,7,18,21,9,4,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,19.1,20.1/rA:30O1OO1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s5;s5;s6;s1s7s8;s7;s5;s6;s4s10;s8;s11s13;s12;s14s16;s2s4;s18;s19;s2s3s20;s10;s11;s12;s14;s15;s16;s17;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0161805 0.1285425 0.1163712 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= 10440 NPrTT= 55083 LenC2= 8720 LenP2D= 28626. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 2.18D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 217 217 217 217 217 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -932.120767565061 -932.093480076704 0.027287488358 -930.667008194108 1.426471882596 -932.174290034118 -1.507281840010 -932.174444178574 -0.000154144457 -932.381122483832 -0.206678305258 -932.424891472937 -0.043768989105 -932.428960190115 -0.004068717178 -932.429647584801 -0.000687394686 -932.429840518880 -0.000192934080 -932.429864721133 -0.000024202253 -932.429869503031 -0.000004781898 -932.429888786194 -0.000019283163 -932.429902946589 -0.000014160394 -932.429910939915 -0.000007993326 -932.429981925986 -0.000070986071 -932.429981646723 0.000000279263 -932.429982245086 -0.000000598363 -932.429982277416 -0.000000032330 -932.429982358007 -0.000000080591 -932.429982360173 -0.000000002166 -932.429982360348 -0.000000000176 -932.429982360463 -0.000000000115 -932.429982360422 0.000000000041 -932.429982360 24 9.280513296101e+02 -4.995889982045e+03 1.723871071918e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=346956721. IVT= 177670 IEndB= 177670 NGot= 939524096 MDV= 598571756 LenX= 598571756 LenY= 598519331 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523564 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=346788232. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.20D-14 1.08D-09 XBig12= 2.85D+03 4.17D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.20D-14 1.08D-09 XBig12= 5.51D+02 5.01D+00. 90 vectors produced by pass 2 Test12= 1.20D-14 1.08D-09 XBig12= 3.69D+00 2.10D-01. 90 vectors produced by pass 3 Test12= 1.20D-14 1.08D-09 XBig12= 3.38D-03 6.65D-03. 83 vectors produced by pass 4 Test12= 1.20D-14 1.08D-09 XBig12= 1.26D-06 9.64D-05. 20 vectors produced by pass 5 Test12= 1.20D-14 1.08D-09 XBig12= 1.09D-10 7.81D-07. 3 vectors produced by pass 6 Test12= 1.20D-14 1.08D-09 XBig12= 1.14D-14 1.12D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 466 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 261.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 504.487 -24.417 195.789 -2.676 0.583 85.253 1114.979 -123.005 497.035 -8.072 5.615 142.697 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2225.700S 2018-01-29T00:44:09.000+01:00 -18.83057 -18.79081 -18.77743 -14.03869 -10.05237 -10.03367 -10.00769 -9.97869 -9.96757 -9.96247 -9.94780 -9.94568 -9.94283 -9.93989 -9.93899 -9.93875 -9.93794 -9.93613 -9.93566 -9.93378 -9.93320 -1.03669 -0.97744 -0.96800 -0.89186 -0.83509 -0.79674 -0.77759 -0.75143 -0.71955 -0.70484 -0.68979 -0.64488 -0.62787 -0.60279 -0.57393 -0.55963 -0.55029 -0.53943 -0.52612 -0.50137 -0.48155 -0.45928 -0.45380 -0.43753 -0.43422 -0.42590 -0.42162 -0.41568 -0.41456 -0.40566 -0.40468 -0.39319 -0.38450 -0.37198 -0.36894 -0.34960 -0.34563 -0.34419 -0.34372 -0.33367 -0.32538 -0.30480 -0.29435 -0.26445 -0.26172 -0.25983 -0.25508 -0.24903 -0.22330 -0.21281 -0.15070 -0.13438 -0.08661 -0.05787 -0.04068 -0.01908 -0.00897 0.01245 0.05108 0.07750 0.07866 0.08281 0.09432 0.10331 0.10513 0.10832 0.10943 0.11097 0.11892 0.12744 0.13031 0.14762 0.15317 0.16255 0.16512 0.17777 0.18922 0.20226 0.20504 0.21448 0.22421 0.23326 0.24118 0.24745 0.25320 0.25838 0.26310 0.27422 0.27498 0.27628 0.28338 0.28848 0.29547 0.30011 0.30562 0.31305 0.31815 0.32321 0.32530 0.33332 0.33667 0.34105 0.34564 0.35013 0.35620 0.35862 0.36331 0.36809 0.37029 0.37945 0.38111 0.38719 0.39229 0.40116 0.40314 0.40744 0.41564 0.42360 0.43223 0.43552 0.44724 0.45510 0.46618 0.48149 0.48809 0.49943 0.51016 0.51273 0.51742 0.53955 0.55485 0.55970 0.57755 0.58385 0.59012 0.59908 0.61419 0.62555 0.63648 0.65783 0.66287 0.67941 0.70090 0.71091 0.71949 0.75277 0.76161 0.76907 0.78184 0.78503 0.79367 0.80749 0.81478 0.82904 0.83275 0.88450 0.89767 0.90573 0.91575 0.93239 0.94132 0.96754 0.96907 0.97554 0.98552 1.00435 1.03622 1.06622 1.11181 1.12125 1.14020 1.15011 1.16346 1.17446 1.19888 1.20304 1.23470 1.26546 1.31737 1.36335 1.40885 1.44431 1.45314 1.63282 1.69232 1.69431 22.21872 22.32610 22.41587 22.42321 22.47090 22.48291 22.55028 22.56600 22.58467 22.60518 22.64832 22.65378 22.68320 22.70436 22.71389 22.76234 22.78665 31.52733 41.48621 41.51150 41.53591 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 O O O N C C C C C C C C C C C C C C C C C H H H H H H H H H -0.149391 -0.215606 -0.153770 0.039499 0.283462 0.284769 0.216532 0.228339 -0.316591 -0.540425 -0.377135 -0.395625 0.225921 -0.413305 -0.360684 -0.215057 -0.229818 0.066890 -0.228375 -0.289865 0.140791 0.303525 0.253290 0.249687 0.281896 0.268995 0.234910 0.239757 0.287674 0.279711 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O N C C C C C C C C C C C C C C C C C -0.149391 -0.215606 -0.153770 0.039499 0.283462 0.284769 0.216532 0.228339 -0.316591 -0.236901 -0.123845 -0.145938 0.225921 -0.131409 -0.091689 0.019854 0.009939 0.066890 0.059299 -0.010154 0.140791 0.00000 -2.59441661e+00 3.30589747e-01 1.26088813e+00 5.04487283e+02 -2.44173429e+01 1.95789233e+02 -2.67575172e+00 5.83261857e-01 8.52530279e+01 -0.0009 -0.0004 0.0002 2.2569 3.6018 4.4457 30.4915 44.6055 57.6916 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 30.4765 44.5850 57.6862 92.0139 130.5123 145.1819 154.1609 186.7200 215.0316 254.2224 271.5684 286.1804 338.7281 390.3342 402.5349 407.0822 440.8627 486.0479 488.2949 516.6749 554.8938 585.8507 594.9555 607.4629 638.7550 648.8558 684.2906 692.0630 705.5266 723.9218 728.1105 753.8757 785.2243 793.4504 818.0871 834.2082 837.6573 857.9423 876.8275 900.1708 925.3235 950.2502 961.0600 970.3598 975.7378 996.5950 999.3277 1028.1670 1035.6891 1064.2963 1073.0983 1099.7957 1139.5460 1169.5651 1183.8991 1187.1652 1216.7069 1243.5000 1278.3104 1294.0511 1310.5965 1346.9577 1389.5200 1444.3211 1445.9534 1455.9545 1475.6531 1559.6364 1578.5291 1590.2275 1600.2416 1613.2491 1629.9603 1645.3310 1709.5309 3132.5032 3142.9420 3144.6807 3146.0016 3154.4775 3169.6661 3172.7155 3210.4245 3236.1887 7.1700 8.0099 5.5483 7.1042 4.3838 6.7374 6.7022 6.9926 8.0578 7.5321 8.4408 4.5752 5.1868 5.9231 6.4975 3.9680 3.1819 6.7743 4.7797 5.6053 7.1404 3.6393 3.7524 6.4576 6.4282 7.8158 7.9013 4.1509 5.9649 5.9191 8.0980 1.5353 2.7252 7.9190 1.6075 3.4159 5.1623 1.5994 6.4618 1.4874 1.6321 1.3336 3.7863 1.4693 1.4049 5.0115 1.3673 2.0292 2.8381 1.4912 2.6529 1.9145 1.5980 1.2320 2.6996 2.4261 2.0611 3.7855 1.4925 1.6853 1.8851 6.1296 3.8936 2.3855 2.9316 3.8695 4.2878 6.5898 7.4005 8.1439 6.9891 8.1612 10.8351 10.4641 12.2634 1.0864 1.0900 1.0905 1.0916 1.0950 1.1003 1.0958 1.0899 1.1087 0.0039 0.0094 0.0109 0.0354 0.0440 0.0837 0.0938 0.1436 0.2195 0.2868 0.3668 0.2208 0.3506 0.5317 0.6203 0.3874 0.3644 0.9429 0.6715 0.8816 1.2954 0.7359 0.7826 1.4040 1.5453 1.9387 2.1799 1.1713 1.7494 1.8276 2.5294 0.5141 0.9900 2.9374 0.6339 1.4005 2.1341 0.6936 2.9270 0.7101 0.8234 0.7095 2.0605 0.8151 0.7881 2.9326 0.8045 1.2639 1.7936 0.9952 1.7999 1.3643 1.2227 0.9929 2.2294 2.0146 1.7977 3.4488 1.4369 1.6628 1.9077 6.5523 4.4293 2.9320 3.6113 4.8328 5.5012 9.4443 10.8647 12.1339 10.5449 12.5143 16.9604 16.6900 21.1161 6.2807 6.3438 6.3537 6.3652 6.4196 6.5132 6.4992 6.6188 6.8414 1.1174 2.6727 9.9277 3.7295 1.8145 0.6519 1.5787 0.9301 0.4119 1.0466 4.9721 4.6944 3.5531 4.8763 5.4841 2.8627 2.4187 7.7243 6.1411 1.8201 1.6158 7.2615 5.3631 1.0099 2.7272 13.8536 10.4867 4.9501 0.5934 0.4115 63.5886 81.0534 39.5191 134.8167 60.0817 4.5189 18.8079 31.0476 4.9777 2.6134 24.4430 3.2498 27.4037 4.9719 0.9164 8.3461 0.1053 1.2536 64.4449 46.8715 3.5699 33.3257 12.3918 24.9455 222.8491 11.1488 12.8798 7.2424 6.1675 6.8131 4.3140 4.6141 14.8981 50.6217 8.1651 10.0977 1.8573 69.4190 27.8077 67.3939 1.7189 49.8205 112.4918 123.1382 708.9369 3.0678 6.7582 5.2620 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