Gaussian 09 GINC-KIMIK2033 CBGUSER 000054480 EM64L-G09RevD.01 20-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 260.20209999999986 0 1 AuxInfo=1/0/N:13,16,12,19,20,11,15,17,9,14,5,10,8,21,18,4,7,6,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:35OOC3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s4;s5;s3;s6;s3s8;s7;s4;s10s11;s5;s6;s7;s8;s10;s1s14;s16s18;s15;s2s17s20;s9;s11;s12;s13;s13;s13;s14;s15;s16;s17;s19;s20;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23550.inp" -scrdir="/scratch/" chk=000054480.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000054480 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 16 16 12 12 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 1 1 1 1 1 15.9949146 15.9949146 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 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 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 10 10 11 11 12 13 13 13 14 14 15 15 16 16 17 17 18 19 20 20 18 34 21 35 4 7 9 5 11 6 13 8 14 10 15 9 16 22 12 17 12 23 24 25 26 27 18 28 20 29 19 30 21 31 19 32 21 33 1.3609 0.9727 1.3601 0.9726 1.4164 1.441 1.4186 1.4059 1.3975 1.4013 1.5069 1.4064 1.4055 1.4194 1.4178 1.408 1.4058 1.0887 1.3966 1.4054 1.3908 1.0849 1.0885 1.0913 1.0946 1.0942 1.3947 1.0841 1.3976 1.0869 1.3952 1.0881 1.3913 1.0892 1.3909 1.0867 1.386 1.0867 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 18 21 4 4 7 3 3 5 4 4 6 5 5 8 3 3 10 6 6 9 3 3 8 7 7 12 4 4 12 10 10 11 5 5 5 25 25 26 6 6 18 7 7 20 8 8 19 10 10 21 1 1 14 16 16 18 15 15 21 2 2 17 1 2 3 3 3 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 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 34 35 7 9 9 5 11 11 6 13 13 8 14 14 10 15 15 9 16 16 8 22 22 12 17 17 12 23 23 11 24 24 25 26 27 26 27 27 18 28 28 20 29 29 19 30 30 21 31 31 14 19 19 18 32 32 21 33 33 17 20 20 108.9245 108.9803 119.1851 116.6403 124.1747 120.6594 119.9382 119.4024 121.7052 119.598 118.6968 118.9057 121.6361 119.4582 119.2194 124.2049 116.5756 119.1682 119.1709 121.6609 122.9213 119.8354 117.2434 119.9098 120.6495 119.4406 120.9401 123.8063 115.2236 120.8074 120.677 118.5142 114.5787 110.2567 112.3297 108.8529 100.9494 109.4507 120.704 123.5802 115.6868 122.214 121.1418 116.6442 120.8071 120.4749 118.7179 121.0196 119.8008 119.1796 120.0557 120.0268 119.9175 119.9422 119.2603 120.7974 119.9869 119.5649 120.4481 120.2087 120.237 119.5543 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 34 34 35 35 7 7 9 9 4 4 9 9 4 4 7 7 3 3 11 11 3 3 5 5 4 4 13 13 4 4 4 6 6 6 5 5 14 14 5 5 8 8 3 3 15 15 3 3 10 10 6 6 16 16 6 6 9 9 7 7 17 17 7 7 12 12 4 4 23 23 6 6 28 28 7 7 29 29 8 8 30 30 10 10 31 31 1 1 14 14 15 15 33 33 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 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 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 18 18 21 21 4 4 4 4 7 7 7 7 9 9 9 9 5 5 5 5 11 11 11 11 6 6 6 6 13 13 13 13 13 13 8 8 8 8 14 14 14 14 10 10 10 10 15 15 15 15 9 9 9 9 16 16 16 16 12 12 12 12 17 17 17 17 12 12 12 12 18 18 18 18 20 20 20 20 19 19 19 19 21 21 21 21 19 19 19 19 21 21 21 21 14 19 17 20 5 11 5 11 10 15 10 15 8 22 8 22 6 13 6 13 12 23 12 23 8 14 8 14 25 26 27 25 26 27 9 16 9 16 18 28 18 28 12 17 12 17 20 29 20 29 3 22 3 22 19 30 19 30 11 24 11 24 21 31 21 31 10 24 10 24 1 19 1 19 21 33 21 33 18 32 18 32 2 20 2 20 16 32 16 32 2 17 2 17 -179.9761 -0.0347 -0.0218 -179.9974 179.9907 0.0002 -0.0002 -179.9908 0.0091 179.9946 179.9993 -0.0152 0.0002 -179.9997 -179.9902 0.0099 0.0001 -179.9912 179.9907 -0.0006 -0.0048 -177.9144 -179.9955 2.095 0.0 -180.0 179.9913 -0.0086 152.4806 -84.3194 38.0453 -27.5109 95.6891 -141.9462 0.0 179.9953 180.0 -0.0047 179.9999 -2.0436 -0.0001 177.9564 -0.0139 -179.9949 179.9995 0.0184 -179.9998 0.0038 -0.0139 179.9897 -0.0001 179.9998 -179.9953 0.0046 0.0191 -179.9939 -179.9857 0.0013 0.0095 179.5823 179.9908 -0.4364 -0.0144 179.9951 -179.9956 0.014 0.0 -179.5819 178.08 -1.5019 179.9321 -0.0094 1.8212 -178.1203 0.005 179.999 -179.9986 -0.0045 -0.0288 -179.9885 179.984 0.0243 -179.971 0.0048 0.0195 179.9952 -179.9178 0.0413 0.0237 179.9828 179.9757 0.0 -0.0182 -179.994 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 204 210 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11935 NPrTT= 61908 LenC2= 10356 LenP2D= 33947. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 1.14D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00635 0.01513 0.01665 0.01774 0.01816 0.01905 0.01919 0.01939 0.01959 0.01993 0.02002 0.02006 0.02023 0.02042 0.02059 0.02082 0.02087 0.02090 0.02108 0.02142 0.02153 0.02171 0.02176 0.02184 0.02187 0.02189 0.02204 0.02205 0.02219 0.02237 0.06797 0.07099 0.13206 0.15550 0.15999 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16028 0.16152 0.16178 0.16600 0.21638 0.21979 0.22480 0.22787 0.23504 0.23673 0.23918 0.24590 0.24633 0.24898 0.24916 0.24998 0.25024 0.25784 0.31136 0.32038 0.34071 0.34390 0.34846 0.34930 0.34992 0.35003 0.35031 0.35188 0.35197 0.35316 0.35616 0.35826 0.37364 0.38070 0.39404 0.40543 0.40983 0.41429 0.41460 0.42926 0.43233 0.43462 0.44429 0.45043 0.45252 0.45508 0.45612 0.45769 0.45992 0.46837 0.47142 0.49111 0.51112 0.52691 0.52827 0.52950 0.54453 RFO step: Lambda=-3.76650311D-07. 1 2 0.00081856 0.00000098 0.00000095 0.00000012 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 2.66175 1.86880 2.65700 1.86966 2.75927 2.78092 2.65918 2.69740 2.74640 2.71511 2.87548 2.75369 2.71701 2.71805 2.70024 2.67881 2.71604 2.06866 2.73694 2.69442 2.60489 2.06604 2.07265 2.07984 2.09405 2.08347 2.63248 2.06352 2.64451 2.06696 2.62663 2.07128 2.65091 2.07571 2.71286 2.07451 2.68581 2.06678 1.93458 1.93504 2.09073 2.06288 2.12957 2.11394 2.05618 2.11300 2.08914 2.09907 2.09493 2.07486 2.14849 2.05979 2.08796 2.14648 2.04875 2.09659 2.08107 2.10553 2.12830 2.10441 2.05042 2.07901 2.10231 2.10186 2.13183 2.07751 2.07372 2.12043 2.06561 2.09715 1.95078 1.94720 1.95204 1.87368 1.86007 1.87525 2.11032 2.11977 2.05299 2.13061 2.09649 2.05608 2.11990 2.06993 2.09334 2.09908 2.07709 2.10702 2.04964 2.11789 2.11565 2.07950 2.10691 2.09677 2.08881 2.12180 2.07258 2.15641 2.02998 2.09680 -3.13333 0.00613 0.00021 -3.14157 3.13052 -0.02281 -0.01161 3.11825 0.01597 -3.12638 -3.12507 0.01577 -0.01503 3.13826 3.12601 -0.00388 0.03649 -3.11525 -3.09299 0.03846 0.01309 -3.11155 -3.14023 0.01832 -0.03462 3.09636 3.11710 -0.03511 2.72772 -1.45734 0.64366 -0.42405 1.67407 -2.50812 0.00886 -3.13403 -3.12266 0.01764 3.13961 -0.01734 -0.01251 3.11373 0.00121 3.14004 -3.13967 -0.00084 -3.14085 0.00263 0.00001 -3.13970 0.01639 -3.13656 -3.12389 0.00635 -0.00999 3.13450 3.13030 -0.00839 -0.01148 3.12865 3.13288 -0.01018 0.00097 -3.14090 3.13976 -0.00210 0.00417 -3.13592 3.12884 -0.01126 3.13878 -0.00068 0.01198 -3.12748 0.00071 -3.14047 3.14046 -0.00072 -0.00331 -3.14061 3.13535 -0.00196 3.14116 -0.00024 -0.00016 -3.14155 -3.13053 0.00680 0.00885 -3.13700 3.14118 -0.00060 -0.00081 3.14060 -0.00006 0.00001 -0.00006 0.00000 0.00003 -0.00008 -0.00007 0.00024 -0.00001 0.00000 0.00002 0.00002 0.00001 0.00004 -0.00003 0.00001 0.00004 0.00003 -0.00005 0.00005 0.00009 -0.00003 0.00001 0.00006 -0.00004 0.00005 0.00005 0.00002 0.00001 0.00004 0.00005 -0.00001 0.00006 0.00003 0.00001 0.00004 0.00003 0.00002 0.00003 0.00000 0.00003 0.00005 -0.00008 -0.00006 -0.00003 0.00009 -0.00003 0.00009 -0.00006 0.00002 -0.00004 0.00002 0.00001 -0.00004 0.00004 0.00001 0.00000 -0.00001 0.00001 -0.00003 0.00002 0.00000 -0.00003 0.00003 0.00000 0.00007 -0.00007 -0.00001 0.00003 -0.00003 -0.00002 0.00000 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00002 -0.00003 0.00005 -0.00002 -0.00001 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00002 -0.00004 0.00001 0.00001 -0.00004 0.00003 -0.00001 0.00002 -0.00001 0.00002 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00002 0.00002 0.00003 0.00002 0.00002 0.00004 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 -0.00001 -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 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0.00005 0.00008 -0.00020 0.00009 -0.00005 0.00013 -0.00008 -0.00004 -0.00007 0.00011 -0.00013 0.00030 -0.00017 0.00002 0.00002 -0.00003 -0.00003 0.00006 -0.00003 0.00012 -0.00024 0.00012 0.00005 -0.00027 0.00022 -0.00009 0.00013 -0.00004 0.00062 0.00067 0.00005 0.00007 -0.00011 -0.00023 -0.00028 -0.00039 0.00017 0.00007 0.00034 0.00025 0.00042 0.00030 0.00025 0.00013 -0.00004 0.00010 0.00008 0.00022 0.00016 0.00021 0.00005 0.00010 0.00023 0.00046 0.00008 0.00031 0.00265 0.00273 0.00290 0.00279 0.00287 0.00304 -0.00009 0.00002 -0.00031 -0.00020 -0.00011 -0.00011 0.00012 0.00012 -0.00004 -0.00003 0.00005 0.00006 0.00005 0.00008 -0.00005 -0.00002 -0.00024 -0.00013 -0.00036 -0.00024 0.00014 0.00011 0.00026 0.00023 -0.00003 -0.00010 -0.00004 -0.00010 -0.00006 -0.00005 -0.00005 -0.00004 -0.00004 0.00003 -0.00008 -0.00001 0.00007 0.00003 0.00007 0.00002 0.00002 0.00005 -0.00001 0.00003 0.00001 -0.00009 0.00003 -0.00007 0.00005 0.00003 0.00004 0.00003 -0.00014 -0.00004 -0.00009 0.00001 -0.00003 -0.00002 -0.00006 -0.00005 2.66156 1.86879 2.65683 1.86963 2.75926 2.78070 2.65905 2.69781 2.74629 2.71513 2.87549 2.75369 2.71701 2.71813 2.70015 2.67881 2.71609 2.06873 2.73678 2.69450 2.60510 2.06598 2.07267 2.07998 2.09393 2.08362 2.63259 2.06356 2.64452 2.06704 2.62673 2.07124 2.65103 2.07578 2.71282 2.07461 2.68583 2.06683 1.93473 1.93502 2.09081 2.06302 2.12936 2.11379 2.05615 2.11318 2.08910 2.09917 2.09487 2.07490 2.14839 2.05985 2.08795 2.14638 2.04885 2.09659 2.08110 2.10549 2.12831 2.10425 2.05057 2.07901 2.10223 2.10195 2.13181 2.07794 2.07331 2.12041 2.06583 2.09695 1.95073 1.94722 1.95209 1.87376 1.85987 1.87534 2.11027 2.11991 2.05291 2.13058 2.09641 2.05619 2.11978 2.07023 2.09317 2.09910 2.07710 2.10699 2.04961 2.11795 2.11562 2.07961 2.10667 2.09689 2.08886 2.12153 2.07280 2.15632 2.03010 2.09676 -3.13271 0.00680 0.00027 -3.14150 3.13040 -0.02303 -0.01189 3.11786 0.01613 -3.12630 -3.12473 0.01602 -0.01461 3.13856 3.12626 -0.00375 0.03645 -3.11515 -3.09291 0.03868 0.01325 -3.11133 -3.14018 0.01842 -0.03439 3.09682 3.11718 -0.03480 2.73037 -1.45462 0.64655 -0.42126 1.67694 -2.50508 0.00877 -3.13401 -3.12297 0.01744 3.13950 -0.01744 -0.01239 3.11385 0.00117 3.14001 -3.13962 -0.00078 -3.14080 0.00271 -0.00004 -3.13972 0.01615 -3.13668 -3.12424 0.00611 -0.00985 3.13462 3.13056 -0.00816 -0.01151 3.12855 3.13284 -0.01029 0.00091 -3.14095 3.13971 -0.00214 0.00414 -3.13589 3.12876 -0.01127 3.13886 -0.00065 0.01205 -3.12747 0.00074 -3.14041 3.14045 -0.00070 -0.00330 -3.14070 3.13538 -0.00202 3.14121 -0.00020 -0.00011 -3.14153 -3.13067 0.00676 0.00876 -3.13700 3.14115 -0.00061 -0.00087 3.14055 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000242 0.000032 0.004888 0.000819 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.342230e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 10 10 11 11 12 13 13 13 14 14 15 15 16 16 17 17 18 19 20 20 18 34 21 35 4 7 9 5 11 6 13 8 14 10 15 9 16 22 12 17 12 23 24 25 26 27 18 28 20 29 19 30 21 31 19 32 21 33 1.4085 0.9889 1.406 0.9894 1.4601 1.4716 1.4072 1.4274 1.4533 1.4368 1.5216 1.4572 1.4378 1.4383 1.4289 1.4176 1.4373 1.0947 1.4483 1.4258 1.3785 1.0933 1.0968 1.1006 1.1081 1.1025 1.393 1.092 1.3994 1.0938 1.39 1.0961 1.4028 1.0984 1.4356 1.0978 1.4213 1.0937 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 18 21 4 4 7 3 3 5 4 4 6 5 5 8 3 3 10 6 6 9 3 3 8 7 7 12 4 4 12 10 10 11 5 5 5 25 25 26 6 6 18 7 7 20 8 8 19 10 10 21 1 1 14 16 16 18 15 15 21 2 2 17 1 2 3 3 3 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 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 34 35 7 9 9 5 11 11 6 13 13 8 14 14 10 15 15 9 16 16 8 22 22 12 17 17 12 23 23 11 24 24 25 26 27 26 27 27 18 28 28 20 29 29 19 30 30 21 31 31 14 19 19 18 32 32 21 33 33 17 20 20 110.8431 110.8699 119.7901 118.1946 122.0153 121.1201 117.8107 121.0658 119.6989 120.2676 120.0309 118.8807 123.0993 118.0173 119.6314 122.984 117.3846 120.1259 119.2363 120.6378 121.9423 120.5739 117.4805 119.1184 120.4538 120.4276 122.145 119.0324 118.8157 121.4914 118.3508 120.1577 111.7714 111.5666 111.8436 107.3539 106.5743 107.4438 120.9125 121.4541 117.6278 122.0752 120.1198 117.8049 121.4616 118.5984 119.9398 120.2685 119.0084 120.7231 117.4356 121.3462 121.218 119.1466 120.7171 120.1359 119.68 121.57 118.7499 123.553 116.3091 120.1378 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 34 34 35 35 7 7 9 9 4 4 9 9 4 4 7 7 3 3 11 11 3 3 5 5 4 4 13 13 4 4 4 6 6 6 5 5 14 14 5 5 8 8 3 3 15 15 3 3 10 10 6 6 16 16 6 6 9 9 7 7 17 17 7 7 12 12 4 4 23 23 6 6 28 28 7 7 29 29 8 8 30 30 10 10 31 31 1 1 14 14 15 15 33 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 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 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 18 18 21 21 4 4 4 4 7 7 7 7 9 9 9 9 5 5 5 5 11 11 11 11 6 6 6 6 13 13 13 13 13 13 8 8 8 8 14 14 14 14 10 10 10 10 15 15 15 15 9 9 9 9 16 16 16 16 12 12 12 12 17 17 17 17 12 12 12 12 18 18 18 18 20 20 20 20 19 19 19 19 21 21 21 21 19 19 19 19 21 21 21 14 19 17 20 5 11 5 11 10 15 10 15 8 22 8 22 6 13 6 13 12 23 12 23 8 14 8 14 25 26 27 25 26 27 9 16 9 16 18 28 18 28 12 17 12 17 20 29 20 29 3 22 3 22 19 30 19 30 11 24 11 24 21 31 21 31 10 24 10 24 1 19 1 19 21 33 21 33 18 32 18 32 2 20 2 20 16 32 16 32 2 17 2 -179.5268 0.351 0.0123 -179.9986 179.3654 -1.3068 -0.6652 178.6626 0.9148 -179.1282 -179.0534 0.9036 -0.8614 179.809 179.1073 -0.2223 2.0908 -178.4906 -177.2151 2.2035 0.7498 -178.2784 -179.922 1.0498 -1.9835 177.4082 178.5965 -2.0118 156.2869 -83.4996 36.8788 -24.2964 95.917 -143.7045 0.5077 -179.5666 -178.9151 1.0106 179.8867 -0.9933 -0.7167 178.4034 0.0693 179.911 -179.8901 -0.0484 -179.9577 0.1506 0.0003 -179.8915 0.939 -179.7115 -178.9857 0.3638 -0.5724 179.5938 179.353 -0.4809 -0.6576 179.2582 179.5006 -0.5835 0.0556 -179.9601 179.8953 -0.1205 0.2392 -179.6752 179.2695 -0.6449 179.839 -0.0389 0.6863 -179.1917 0.0409 -179.9355 179.9351 -0.0414 -0.1894 -179.9437 179.6422 -0.112 179.975 -0.0137 -0.009 -179.9977 -179.366 0.3897 0.5071 -179.7371 179.9764 -0.0341 -0.0465 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 260.20209999999986 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 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|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.13223 0.85949 0.94721 0.88082 1.01873 1.15229 1.31452 0.23756 0.34469 0.52293 1.13223 0.85949 0.94700 0.88069 1.02996 1.14205 1.31459 0.25254 0.32826 0.52297 1.17426 0.81365 0.74964 0.43656 0.92517 0.92942 0.78430 -0.12467 -0.22140 0.21534 1.17423 0.81367 0.75331 0.41856 0.94067 0.93238 0.79314 -0.08069 -0.25140 0.21129 1.17430 0.81370 0.75046 0.40455 0.92916 0.90717 0.77223 0.00475 -0.04665 0.21229 1.17424 0.81366 0.75459 0.42103 0.93585 0.93781 0.78872 -0.10640 -0.20256 0.21236 1.17425 0.81372 0.74859 0.45139 0.92118 0.92274 0.80013 -0.11316 -0.07790 0.21607 1.17424 0.81370 0.75494 0.38774 0.94017 0.93113 0.78998 -0.15937 -0.38740 0.20021 1.17429 0.81384 0.74226 0.61081 0.92160 0.93880 0.77563 0.29439 0.26523 0.25680 1.17427 0.81372 0.75907 0.38290 0.93279 0.94148 0.77634 -0.22535 -0.27783 0.19168 1.17431 0.81389 0.74885 0.56601 0.93722 0.94976 0.75619 0.11356 0.15397 0.24903 1.17432 0.81391 0.74807 0.57040 0.94514 0.93169 0.76390 0.24862 0.11517 0.25693 1.17412 0.81426 0.72165 0.72127 0.94079 0.89149 0.92891 0.23245 0.17485 0.24102 1.17423 0.81396 0.74282 0.55276 0.92195 0.93694 0.80743 0.13027 0.21308 0.25549 1.17435 0.81397 0.75112 0.54328 0.92982 0.93960 0.75563 0.06437 0.12074 0.24405 1.17434 0.81394 0.75248 0.54771 0.92618 0.94589 0.75682 0.14281 0.17288 0.24180 1.17423 0.81396 0.73846 0.58478 0.92883 0.91473 0.82592 0.21385 0.19383 0.29100 1.17436 0.81392 0.77553 0.27548 0.78807 0.97149 0.81362 -0.00883 -0.10413 0.19633 1.17428 0.81404 0.74399 0.54936 0.93859 0.91498 0.80525 0.17647 0.07626 0.27637 1.17429 0.81405 0.74689 0.53911 0.92642 0.93574 0.79226 0.08713 0.15336 0.24894 1.17436 0.81394 0.77748 0.26495 0.78212 0.98270 0.81016 -0.01562 -0.11210 0.18640 0.52265 0.24394 0.52189 0.23648 0.52105 0.24271 0.51782 0.24001 0.51146 0.24405 0.51604 0.25210 0.51728 0.22845 0.52242 0.24870 0.52046 0.22918 0.51931 0.25101 0.51901 0.25529 0.51514 0.23071 0.49385 0.15065 0.49351 0.15081 -0.3915 -0.0730 -0.0600 0.4027 -104.6073 -104.0431 -128.4671 -22.0604 0.0441 0.0698 7.7652 8.3294 -16.0946 -22.0604 0.0441 0.0698 -8.3150 14.2784 -0.7428 -20.4555 6.0815 0.1847 0.1164 -0.5269 0.2472 0.1218 -7136.9833 -1554.5845 -145.6338 -1051.8804 -1.4786 -29.8132 -1.9016 1.6790 2.5140 -1457.3920 -1467.9012 -332.9613 -1.0505 -0.8786 8.9884 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 260.20209999999986 AuxInfo=1/0/N:13,16,12,19,20,11,15,17,9,14,5,10,8,21,18,4,7,6,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:35OOC3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s4;s5;s3;s6;s3s8;s7;s4;s10s11;s5;s6;s7;s8;s10;s1s14;s16s18;s15;s2s17s20;s9;s11;s12;s13;s13;s13;s14;s15;s16;s17;s19;s20;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 12.204195 0.000000 6.515771 5.737547 0.000000 6.183913 6.584315 1.460141 0.000000 4.921569 7.994932 2.514729 1.427401 0.000000 3.728356 8.631113 2.894247 2.476681 1.436774 0.000000 7.967739 4.265953 1.471597 2.536278 3.850240 4.365542 0.000000 4.247552 7.991664 2.469892 2.848333 2.492014 1.457188 3.825364 0.000000 5.665000 6.594047 1.407180 2.460429 2.862810 2.491264 2.518215 1.417563 0.000000 8.925803 3.765274 2.515435 2.908287 4.335541 5.211498 1.438333 4.984997 3.814092 0.000000 7.427145 6.204095 2.494856 1.453334 2.508110 3.815555 2.869483 4.300689 3.772963 2.466482 0.000000 8.650498 4.968953 2.870728 2.478734 3.775853 4.954992 2.488745 5.144119 4.277168 1.448324 1.378450 0.000000 5.181354 9.015943 3.907780 2.557808 1.521636 2.562809 5.092861 3.891853 4.384255 5.256349 2.945545 4.323008 0.000000 2.394303 10.067279 4.330051 3.814661 2.527394 1.437779 5.801527 2.481716 3.783501 6.627781 5.033318 6.267811 2.985925 0.000000 8.660270 3.691170 2.548898 3.863930 5.061686 5.297042 1.428904 4.413113 2.995573 2.449741 4.296748 3.776693 6.408470 6.691239 0.000000 3.733209 8.971846 3.779702 4.285544 3.801524 2.496990 4.997870 1.437267 2.480281 6.271168 5.737770 6.549452 5.059629 2.834674 5.291636 0.000000 10.310199 2.474884 3.825612 4.333903 5.760984 6.611704 2.486092 6.274986 5.003108 1.425825 3.760090 2.494456 6.638177 8.036135 2.818522 7.483002 0.000000 1.408535 10.807800 5.144882 4.938384 3.792922 2.462859 6.584628 2.839432 4.256927 7.591563 6.261675 7.416073 4.378833 1.393048 7.252307 2.436505 8.958288 0.000000 2.479651 10.320476 4.935593 5.144898 4.311885 2.875738 6.256365 2.466381 3.756219 7.450592 6.575108 7.552139 5.267458 2.464650 6.654631 1.389950 8.725913 1.435584 0.000000 10.059243 2.401728 3.833692 5.010406 6.307672 6.659789 2.474643 5.812318 4.394814 2.835088 5.138419 4.283409 7.565387 8.067725 1.399413 6.664605 2.447433 8.651435 8.036714 0.000000 10.813654 1.406024 4.333370 5.198141 6.601018 7.226177 2.862059 6.617494 5.233393 2.452996 4.919043 3.777556 7.662457 8.662725 2.438861 7.648954 1.402802 9.421223 8.979047 1.421271 0.000000 6.249335 6.362498 2.178433 3.466000 3.956986 3.467532 2.761085 2.154058 1.094689 4.188371 4.668504 4.944987 5.478406 4.634798 2.672488 2.668394 5.160331 4.857495 4.055000 4.014466 5.091324 0.000000 7.524256 7.099557 3.486080 2.202208 2.733606 4.162363 3.962547 4.944366 4.655454 3.448897 1.093302 2.132656 2.556387 5.166593 5.389326 6.362043 4.626191 6.496451 7.026036 6.197355 5.875757 5.623646 0.000000 9.572897 5.079854 3.967450 3.471634 4.656926 5.927043 3.472769 6.214095 5.373853 2.193008 2.149924 1.096797 4.941554 7.179909 4.640467 7.628793 2.704228 8.385429 8.597252 4.901337 4.102340 6.026259 2.456467 0.000000 4.504222 9.973375 4.671705 3.448303 2.183811 2.700214 5.955845 4.133611 4.900709 6.235491 3.985126 5.356687 1.100605 2.599151 7.205162 5.080862 7.629640 3.926933 5.016968 8.421447 8.605879 5.968594 3.592332 5.980683 0.000000 5.501672 9.299629 4.391825 3.050964 2.186989 3.144139 5.501002 4.439440 4.911054 5.565528 3.237200 4.556276 1.108124 3.448226 6.828755 5.571121 6.905495 4.797158 5.731084 7.941543 7.972764 5.988721 2.708660 5.072344 1.779557 0.000000 6.132877 8.799324 4.174661 2.752867 2.186173 3.416704 5.152990 4.621863 4.892001 5.066573 2.666944 3.962988 1.102526 3.956683 6.528857 5.868976 6.370708 5.334993 6.173579 7.569409 7.498995 5.969393 2.032589 4.414255 1.766121 1.782129 0.000000 2.564069 10.708928 5.019056 4.220412 2.805484 2.213169 6.470747 3.487919 4.693807 7.121671 5.224463 6.551002 2.662652 1.091969 7.490383 3.925361 8.546862 2.131616 3.436065 8.835444 9.304462 5.619177 5.125945 7.356985 1.980621 3.015430 3.625163 0.000000 8.227898 4.541901 2.793839 4.241762 5.228323 5.161472 2.192423 4.039791 2.686348 3.450951 4.968831 4.673686 6.682123 6.468069 1.093790 4.659406 3.911865 6.827554 6.048421 2.140730 3.417586 1.997049 6.052056 5.613252 7.367288 7.140952 6.939187 7.372313 0.000000 4.631203 8.753632 4.101312 4.909267 4.673917 3.484046 5.085944 2.185233 2.696645 6.463492 6.332401 6.965569 6.027149 3.930732 5.075407 1.096073 7.542409 3.435885 2.157325 6.375860 7.504940 2.417572 7.074420 8.061288 6.121581 6.535386 6.780644 5.021379 4.264183 0.000000 11.073094 2.750520 4.695380 4.949079 6.349528 7.347959 3.473462 7.165031 5.960409 2.181394 4.082258 2.707381 7.027093 8.743260 3.916893 8.432706 1.098421 9.755735 9.629783 3.448627 2.179176 6.203470 4.755216 2.452120 8.049339 7.227401 6.628771 9.152831 5.010284 8.558486 0.000000 2.731264 11.107481 5.909120 6.216316 5.409650 3.973403 7.163300 3.464438 4.645386 8.416567 7.654448 8.596069 6.335999 3.452538 7.418138 2.167005 9.647301 2.201922 1.097783 8.769800 9.801137 4.755801 8.122473 9.652788 6.022897 6.776444 7.247013 4.327083 6.703073 2.497744 10.586357 0.000000 10.687566 2.588115 4.727569 5.995577 7.236461 7.452068 3.471028 6.463693 5.063793 3.928562 6.212598 5.376874 8.551873 8.824016 2.181077 7.141144 3.427678 9.282388 8.530371 1.093691 2.170598 4.478678 7.279148 5.973275 9.370444 8.939882 8.598299 9.655475 2.482472 6.695842 4.339261 9.163927 0.000000 0.988925 12.695480 7.097420 6.923447 5.736501 4.447231 8.515015 4.707217 6.104759 9.566078 8.226951 9.400661 6.117069 3.230920 9.078082 3.903998 10.919959 1.988261 2.525319 10.473228 11.323696 6.544428 8.396273 10.359850 5.470907 6.442728 7.068537 3.534820 8.541372 4.631102 11.735331 2.353022 11.021655 0.000000 12.711007 0.989382 6.197680 6.863777 8.290696 9.062457 4.747299 8.556744 7.192044 3.960663 6.277667 4.953703 9.179487 10.497557 4.419432 9.626235 2.545607 11.331335 10.945484 3.246231 1.986687 7.077853 7.070197 4.847670 10.170511 9.419190 8.869281 11.061012 5.356834 9.490550 2.398895 11.782370 3.561483 13.257358 0.000000 0.8341241 0.1545666 0.1305324 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= 230 230 230 230 230 MxSgAt= 35 MxSgA2= 35. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F 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= 11935 NPrTT= 61908 LenC2= 10307 LenP2D= 33647. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 1.28D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 229 229 229 230 230 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -881.400326672238 -881.517680290988 -0.117353618751 -881.692791786493 -0.175111495505 -881.698772567145 -0.005980780651 -881.715955760068 -0.017183192923 -881.718344455874 -0.002388695807 -881.718551469325 -0.000207013451 -881.718578559967 -0.000027090642 -881.718582769089 -0.000004209122 -881.718619109398 -0.000036340309 -881.718619186618 -0.000000077220 -881.718619375882 -0.000000189264 -881.718619501502 -0.000000125620 -881.718619510324 -0.000000008822 -881.718619510900 -0.000000000576 -881.718619510913 -0.000000000013 -881.718619510962 -0.000000000050 -881.718619510924 0.000000000038 -881.718619511 18 8.788195491896e+02 -5.051852309408e+03 1.792257639164e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411476709. IVT= 191408 IEndB= 191408 NGot= 939524096 MDV= 534873228 LenX= 534873228 LenY= 534816143 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.54011279e-01 -2.87399793e-02 -2.36109678e-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 29 30 31 32 33 34 35 8 8 6 6 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 1 1 1 1 1 -0.024676604 -0.019189267 -0.000195499 0.026096358 0.020248046 0.000009737 -0.014863529 0.029031182 -0.000125880 -0.026647892 -0.003134139 0.000281940 -0.005304241 -0.021885727 0.004296530 -0.006626120 -0.018069278 0.000024918 0.004860235 0.014372715 -0.000002104 0.021399770 0.016696200 -0.000180991 0.018594656 0.002243101 0.000165589 0.015870093 0.012769333 0.000552121 0.046897020 -0.025089201 -0.002315922 -0.029529342 -0.032491192 -0.000240815 0.001260783 -0.006634257 0.008424700 -0.030530522 0.001615543 -0.002152329 0.000780251 0.004295195 -0.000009490 -0.019159532 0.015307769 0.000015315 0.003855870 -0.000969221 -0.000018197 0.022775364 -0.020864927 0.000347911 0.022176627 0.030713761 0.000299052 -0.014155585 0.023152438 0.000005682 -0.010506700 -0.020589553 -0.000060533 0.002191276 0.004596870 -0.000012571 -0.007536890 -0.002129742 0.000497781 0.005233243 -0.002537440 0.000016129 -0.008964179 0.005182767 -0.002441165 -0.001079655 -0.006326801 -0.005797151 0.008774971 -0.004066456 -0.001719315 0.000992634 -0.005386299 0.000361963 -0.004921260 0.002957661 0.000003252 0.003534744 0.004239592 -0.000010549 0.002218958 -0.006929932 0.000014205 -0.005773476 0.006179928 0.000020139 0.003970561 0.003749976 0.000001410 -0.012867481 0.010077343 -0.000058186 0.011659593 -0.011135990 0.000002323 0.046897020 0.013011331 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -881.743307504089 -881.743313490350 -0.000005986260 -881.743313036752 0.000000453598 -881.743313593966 -0.000000557214 -881.743313619178 -0.000000025213 -881.743313621247 -0.000000002069 -881.743313621610 -0.000000000363 -881.743313621663 -0.000000000054 -881.743313621643 0.000000000020 -881.743313622 9 8.773297895710e+02 -5.003044728629e+03 1.768783103806e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411476709. IVT= 191408 IEndB= 191408 NGot= 939524096 MDV= 534873228 LenX= 534873228 LenY= 534816143 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= 28441 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V -18.795716 -18.794271 -9.970299 -9.969408 -9.919879 -9.917469 -9.916148 -9.916091 -9.915987 -9.915522 -9.914892 -9.914456 -9.913439 -9.909424 -9.908895 -9.906858 -9.906454 -9.904635 -9.901057 -9.899310 -9.891088 -0.972932 -0.971401 -0.804972 -0.786804 -0.756325 -0.725530 -0.720042 -0.690773 -0.680649 -0.658338 -0.654439 -0.617290 -0.583509 -0.582883 -0.562136 -0.542696 -0.527549 -0.510445 -0.499923 -0.471572 -0.461853 -0.460613 -0.426361 -0.422871 -0.417942 -0.396193 -0.390354 -0.385340 -0.380492 -0.373741 -0.364626 -0.363558 -0.361290 -0.356975 -0.352419 -0.343246 -0.335337 -0.329183 -0.323105 -0.311450 -0.308610 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0.709920 0.723908 0.763379 0.783178 0.795278 0.815313 0.850254 0.858737 0.882485 0.894716 0.908073 0.919314 0.937325 0.949222 0.954827 0.961670 0.982948 0.993325 1.005916 1.023882 1.032729 1.037221 1.052953 1.069124 1.076022 1.092728 1.104099 1.117762 1.135032 1.182045 1.186009 1.203250 1.223136 1.236948 1.258755 1.282271 1.299979 1.316362 1.328398 1.382581 1.388695 1.421925 1.453756 1.511828 1.722889 1.726332 22.243523 22.419256 22.471603 22.530040 22.561590 22.569226 22.602799 22.623926 22.647747 22.651865 22.701636 22.712691 22.720056 22.754911 22.773043 22.777452 22.791287 22.811069 22.839905 41.516844 41.518101 29.116924 29.116985 15.956722 15.956618 15.953383 15.953656 15.953091 15.954313 15.954538 15.953000 15.952675 15.953473 15.954231 15.954024 15.953164 15.954215 15.953545 15.953588 15.952119 15.952876 15.955430 2.583622 2.580320 1.480944 1.521362 1.557657 1.573225 1.551642 1.674808 1.632784 1.616727 1.750706 1.532000 1.615800 1.517037 1.560820 1.591808 1.536414 1.519857 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2.362556 2.078127 2.258297 2.398289 1.592611 2.796144 2.564843 2.237548 1.783646 2.505136 2.228949 2.165242 1.734778 3.217589 2.685653 2.144590 2.987440 3.486349 2.614338 2.536350 2.553629 2.569469 2.522515 2.323837 2.273102 2.365625 2.344186 2.639151 2.514223 2.899896 2.475879 2.677235 2.554649 2.922658 2.676944 2.843623 2.769930 2.743460 2.754974 2.894117 2.952667 2.874110 2.850573 2.881412 2.772834 2.708579 2.778274 2.651863 2.937147 2.709738 2.809100 3.038473 2.819589 2.833484 2.907390 3.031847 3.043995 3.059937 2.806654 2.911484 2.862413 2.906476 2.851960 2.845098 2.925989 5.049882 5.042763 57.412184 57.406078 57.408006 57.408150 57.398234 57.401573 57.408879 57.406043 57.410789 57.404546 57.404646 57.401315 57.406183 57.400335 57.391377 57.399251 57.382848 57.399344 57.381385 105.845551 105.845517 8.773297895710D+02 PT2072S 2017-05-20T12:43:21.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O O C C 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 H H H H H -0.410464 -0.409798 0.317732 0.294853 0.078027 0.270721 0.143001 0.554665 -0.793667 0.530949 -0.462797 -0.568133 -0.840810 -0.548914 -0.336921 -0.474851 -0.679595 0.304161 -0.469591 -0.418199 0.335619 0.233405 0.241635 0.236242 0.242176 0.244489 0.231857 0.254266 0.228883 0.250359 0.229676 0.225696 0.254147 0.355497 0.355682 0.00000 -9.91747 -9.91615 -9.91609 -9.91599 -9.91552 -9.91489 -9.91446 -9.91344 -9.90942 -9.90890 -9.90686 -9.90645 -9.90463 -9.90106 -9.89931 -9.89109 -0.97293 -0.97140 -0.80497 -0.78680 -0.75632 -0.72553 -0.72004 -0.69077 -0.68065 -0.65834 -0.65444 -0.61729 -0.58351 -0.58288 -0.56214 -0.54270 -0.52755 -0.51045 -0.49992 -0.47157 -0.46185 -0.46061 -0.42636 -0.42287 -0.41794 -0.39619 -0.39035 -0.38534 -0.38049 -0.37374 -0.36463 -0.36356 -0.36129 -0.35698 -0.35242 -0.34325 -0.33534 -0.32918 -0.32310 -0.31145 -0.30861 -0.29830 -0.29601 -0.27931 -0.27701 -0.26524 -0.24763 -0.22770 -0.20989 -0.19220 -0.16936 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189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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|V|V|V|V|V|V|V|V|V -18.79572 -18.79427 -9.97030 -9.96941 -9.91988 -9.91747 -9.91615 -9.91609 -9.91599 -9.91552 -9.91489 -9.91446 -9.91344 -9.90942 -9.90890 -9.90686 -9.90645 -9.90463 -9.90106 -9.89931 -9.89109 -0.97293 -0.97140 -0.80497 -0.78680 -0.75632 -0.72553 -0.72004 -0.69077 -0.68065 -0.65834 -0.65444 -0.61729 -0.58351 -0.58288 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 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 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 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|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.13231 0.85944 0.94860 0.89908 0.99657 1.14008 1.31646 0.25362 0.35550 0.53357 1.13231 0.85944 0.94894 0.89906 0.99431 1.14271 1.31634 0.25011 0.35603 0.53284 1.17432 0.81370 0.74675 0.47748 0.91296 0.91786 0.77764 -0.12801 -0.23492 0.21929 1.17434 0.81376 0.74753 0.50164 0.92005 0.90578 0.78100 -0.08869 -0.26646 0.21774 1.17437 0.81378 0.74792 0.44726 0.91258 0.89526 0.76728 0.01750 -0.05582 0.22450 1.17435 0.81375 0.74929 0.49412 0.91519 0.91276 0.77678 -0.09928 -0.23274 0.22015 1.17431 0.81375 0.74618 0.49323 0.90783 0.91397 0.79163 -0.08758 -0.10408 0.22104 1.17432 0.81376 0.75051 0.44905 0.92835 0.90823 0.77965 -0.13736 -0.37834 0.20677 1.17430 0.81385 0.74316 0.61206 0.92120 0.93884 0.77382 0.29876 0.24680 0.25756 1.17435 0.81379 0.75425 0.45275 0.91691 0.92103 0.76912 -0.21716 -0.27951 0.20126 1.17436 0.81393 0.74872 0.57276 0.92996 0.93309 0.75581 0.11432 0.15269 0.25405 1.17436 0.81395 0.74865 0.57002 0.94144 0.91413 0.76277 0.22152 0.11141 0.25679 1.17416 0.81429 0.71996 0.73458 0.93358 0.88165 0.92394 0.23540 0.17319 0.23155 1.17427 0.81399 0.74270 0.56661 0.91191 0.93259 0.80311 0.13968 0.19917 0.25925 1.17436 0.81398 0.75076 0.54669 0.92891 0.93179 0.75661 0.06020 0.11278 0.24636 1.17438 0.81397 0.75291 0.55380 0.92378 0.93409 0.75482 0.13731 0.16103 0.24622 1.17427 0.81401 0.73829 0.58042 0.91783 0.91186 0.81851 0.18823 0.19596 0.28973 1.17446 0.81396 0.77315 0.33209 0.76118 0.95688 0.80845 -0.01214 -0.09675 0.20427 1.17433 0.81409 0.74374 0.55635 0.93261 0.90079 0.79829 0.14250 0.07682 0.27476 1.17434 0.81407 0.74777 0.55756 0.91978 0.92643 0.78266 0.07933 0.14634 0.24942 1.17446 0.81399 0.77381 0.32705 0.76047 0.96368 0.80413 -0.01842 -0.08961 0.19790 0.51964 0.24988 0.51847 0.24725 0.51655 0.25401 0.51360 0.24890 0.50625 0.25319 0.51178 0.25778 0.51325 0.23488 0.51951 0.25729 0.51662 0.23676 0.51377 0.25272 0.51351 0.26431 0.51143 0.23663 0.48541 0.15970 0.48480 0.16052 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O O C C 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 H H H H H -0.435235 -0.432092 0.322932 0.293312 0.055386 0.275628 0.129724 0.505070 -0.780352 0.493207 -0.449688 -0.515043 -0.822297 -0.543279 -0.322440 -0.452295 -0.629119 0.284461 -0.414289 -0.397688 0.292523 0.230480 0.234274 0.229439 0.237499 0.240557 0.230440 0.251872 0.223200 0.246613 0.233506 0.222181 0.251941 0.354894 0.354679 0.00000 -6.25790502e-02 -2.52265856e-02 -4.91686298e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1591 -0.0641 -0.1250 0.2122 -102.9389 -103.7824 -129.7779 -22.0153 -0.0545 0.2687 9.2275 8.3840 -17.6115 -22.0153 -0.0545 0.2687 18.4471 13.5496 -0.5383 -27.6932 7.3715 -4.1921 0.4740 0.0484 -0.3722 1.9747 -7020.1925 -1650.5199 -149.2547 -1074.5457 -7.3137 -50.1351 3.1504 -0.4746 1.3010 -1507.8582 -1507.1022 -354.2643 -3.9454 2.1716 6.2240 0 -881.7433136 4.942E-9 5.146E-5 6.8604158,6.2333142,-13.09373,-16.3678127,-0.0404935,0.1998049 C01 [X(C19H14O2)] -0.0625791 -0.0252266 -0.0491686 @ 0.000082113 0.000012245 0.000028714 -0.000053257 -0.000027948 0.000000744 0.000002013 0.000052480 0.000013753 0.000235544 -0.000020717 -0.000013978 -0.000204233 -0.000039858 0.000004070 0.000004428 0.000025827 0.000002399 -0.000053865 0.000074714 0.000014329 0.000008473 -0.000044187 -0.000000524 0.000043379 -0.000036382 -0.000007593 -0.000057480 -0.000113451 -0.000010773 -0.000151940 0.000014467 -0.000006834 0.000123057 0.000068535 0.000006165 -0.000002941 0.000011212 -0.000102418 0.000029213 -0.000062668 0.000005493 -0.000010995 -0.000009387 -0.000001614 0.000082403 0.000087064 0.000008528 0.000008104 -0.000012233 0.000003237 -0.000099544 0.000038441 -0.000010253 -0.000025850 -0.000079579 0.000002966 0.000013506 -0.000041960 -0.000003406 0.000098565 0.000052455 0.000000673 0.000034688 0.000019153 -0.000010058 0.000070244 0.000006345 -0.000007197 -0.000014345 -0.000028742 -0.000002367 -0.000062258 0.000008288 0.000010201 0.000018936 0.000010241 0.000037702 -0.000002718 -0.000028101 0.000058195 -0.000015755 -0.000013881 0.000000654 -0.000036881 0.000015796 0.000000760 -0.000034746 0.000002716 -0.000006296 0.000016214 -0.000024662 0.000002506 -0.000003766 0.000050703 0.000000708 -0.000021909 0.000031044 0.000003324 -0.000019741 0.000003578 -0.000020986 0.000001341 -0.000001547 -0.000000825 260.20209999999986 AuxInfo=1/0/N:13,16,12,19,20,11,15,17,9,14,5,10,8,21,18,4,7,6,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:35OOC3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s4;s5;s3;s6;s3s8;s7;s4;s10s11;s5;s6;s7;s8;s10;s1s14;s16s18;s15;s2s17s20;s9;s11;s12;s13;s13;s13;s14;s15;s16;s17;s19;s20;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000054480 EM64L-G09RevD.01 20-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C19H14O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 260.20209999999986 0 1 AuxInfo=1/0/N:13,16,12,19,20,11,15,17,9,14,5,10,8,21,18,4,7,6,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:35OOC3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s4;s5;s3;s6;s3s8;s7;s4;s10s11;s5;s6;s7;s8;s10;s1s14;s16s18;s15;s2s17s20;s9;s11;s12;s13;s13;s13;s14;s15;s16;s17;s19;s20;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24068.inp" -scrdir="/scratch/" chk=000054480-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 000054480 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 16 16 12 12 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 1 1 1 1 1 15.9949146 15.9949146 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 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 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000223 0.000051 0.091329 0.014523 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.688953e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1475.1884535360 238 560 238 72 72 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 260.20209999999986 AuxInfo=1/0/N:13,16,12,19,20,11,15,17,9,14,5,10,8,21,18,4,7,6,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:35OOC3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s4;s5;s3;s6;s3s8;s7;s4;s10s11;s5;s6;s7;s8;s10;s1s14;s16s18;s15;s2s17s20;s9;s11;s12;s13;s13;s13;s14;s15;s16;s17;s19;s20;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 12.204195 0.000000 6.515771 5.737547 0.000000 6.183913 6.584315 1.460142 0.000000 4.921570 7.994932 2.514729 1.427400 0.000000 3.728356 8.631113 2.894247 2.476681 1.436775 0.000000 7.967740 4.265953 1.471597 2.536278 3.850240 4.365542 0.000000 4.247552 7.991664 2.469891 2.848333 2.492014 1.457189 3.825364 0.000000 5.665000 6.594047 1.407180 2.460429 2.862810 2.491264 2.518215 1.417563 0.000000 8.925803 3.765274 2.515435 2.908287 4.335540 5.211498 1.438332 4.984997 3.814092 0.000000 7.427145 6.204095 2.494857 1.453334 2.508110 3.815555 2.869484 4.300689 3.772963 2.466483 0.000000 8.650498 4.968953 2.870729 2.478735 3.775852 4.954992 2.488745 5.144120 4.277168 1.448324 1.378451 0.000000 5.181354 9.015942 3.907780 2.557808 1.521635 2.562808 5.092861 3.891853 4.384255 5.256349 2.945544 4.323008 0.000000 2.394304 10.067279 4.330051 3.814661 2.527394 1.437779 5.801527 2.481717 3.783502 6.627781 5.033318 6.267811 2.985925 0.000000 8.660270 3.691170 2.548898 3.863931 5.061686 5.297042 1.428904 4.413113 2.995573 2.449741 4.296748 3.776694 6.408470 6.691239 0.000000 3.733209 8.971845 3.779701 4.285544 3.801524 2.496991 4.997870 1.437266 2.480280 6.271167 5.737770 6.549452 5.059628 2.834674 5.291635 0.000000 10.310200 2.474884 3.825613 4.333904 5.760984 6.611705 2.486092 6.274986 5.003108 1.425825 3.760090 2.494457 6.638177 8.036135 2.818522 7.483002 0.000000 1.408535 10.807801 5.144882 4.938384 3.792923 2.462860 6.584628 2.839433 4.256927 7.591563 6.261675 7.416074 4.378833 1.393048 7.252307 2.436505 8.958289 0.000000 2.479651 10.320476 4.935593 5.144898 4.311885 2.875738 6.256365 2.466381 3.756220 7.450592 6.575108 7.552139 5.267458 2.464650 6.654631 1.389951 8.725913 1.435584 0.000000 10.059244 2.401728 3.833693 5.010407 6.307672 6.659789 2.474643 5.812318 4.394814 2.835088 5.138420 4.283409 7.565387 8.067726 1.399413 6.664605 2.447434 8.651436 8.036715 0.000000 10.813655 1.406023 4.333371 5.198141 6.601018 7.226177 2.862059 6.617494 5.233393 2.452997 4.919043 3.777556 7.662457 8.662725 2.438862 7.648954 1.402802 9.421223 8.979048 1.421271 0.000000 6.249335 6.362498 2.178433 3.466001 3.956986 3.467533 2.761085 2.154058 1.094688 4.188371 4.668505 4.944987 5.478406 4.634798 2.672488 2.668394 5.160332 4.857495 4.055000 4.014466 5.091325 0.000000 7.524256 7.099556 3.486080 2.202207 2.733605 4.162363 3.962546 4.944366 4.655454 3.448897 1.093301 2.132656 2.556386 5.166593 5.389326 6.362042 4.626191 6.496451 7.026036 6.197355 5.875757 5.623646 0.000000 9.572897 5.079855 3.967451 3.471634 4.656925 5.927042 3.472769 6.214095 5.373853 2.193008 2.149924 1.096797 4.941553 7.179909 4.640468 7.628793 2.704228 8.385429 8.597252 4.901338 4.102340 6.026259 2.456467 0.000000 4.504222 9.973375 4.671705 3.448303 2.183811 2.700214 5.955845 4.133611 4.900709 6.235490 3.985126 5.356687 1.100605 2.599150 7.205162 5.080862 7.629641 3.926933 5.016968 8.421447 8.605879 5.968594 3.592332 5.980682 0.000000 5.501672 9.299629 4.391825 3.050964 2.186988 3.144138 5.501002 4.439440 4.911054 5.565527 3.237200 4.556276 1.108124 3.448225 6.828755 5.571121 6.905495 4.797158 5.731084 7.941543 7.972764 5.988721 2.708660 5.072344 1.779557 0.000000 6.132877 8.799324 4.174661 2.752866 2.186173 3.416703 5.152990 4.621863 4.892001 5.066573 2.666944 3.962989 1.102526 3.956683 6.528857 5.868976 6.370709 5.334994 6.173579 7.569409 7.498995 5.969393 2.032589 4.414255 1.766122 1.782130 0.000000 2.564069 10.708928 5.019056 4.220412 2.805484 2.213169 6.470747 3.487919 4.693807 7.121671 5.224463 6.551003 2.662652 1.091969 7.490383 3.925361 8.546863 2.131616 3.436064 8.835444 9.304462 5.619177 5.125945 7.356985 1.980621 3.015430 3.625163 0.000000 8.227899 4.541901 2.793840 4.241763 5.228323 5.161473 2.192424 4.039792 2.686349 3.450951 4.968832 4.673686 6.682123 6.468070 1.093790 4.659406 3.911865 6.827555 6.048421 2.140730 3.417586 1.997049 6.052057 5.613253 7.367288 7.140953 6.939187 7.372313 0.000000 4.631203 8.753633 4.101312 4.909267 4.673918 3.484047 5.085944 2.185234 2.696646 6.463493 6.332402 6.965570 6.027149 3.930732 5.075407 1.096073 7.542410 3.435885 2.157325 6.375861 7.504941 2.417572 7.074420 8.061289 6.121582 6.535386 6.780644 5.021379 4.264184 0.000000 11.073094 2.750520 4.695381 4.949079 6.349528 7.347959 3.473463 7.165032 5.960410 2.181395 4.082259 2.707381 7.027093 8.743260 3.916894 8.432706 1.098421 9.755736 9.629783 3.448627 2.179176 6.203470 4.755216 2.452120 8.049339 7.227402 6.628771 9.152831 5.010284 8.558487 0.000000 2.731264 11.107480 5.909120 6.216316 5.409650 3.973403 7.163300 3.464438 4.645386 8.416566 7.654448 8.596069 6.335998 3.452538 7.418137 2.167005 9.647301 2.201921 1.097783 8.769800 9.801137 4.755800 8.122473 9.652788 6.022896 6.776444 7.247013 4.327083 6.703073 2.497744 10.586357 0.000000 10.687566 2.588116 4.727569 5.995577 7.236461 7.452068 3.471028 6.463693 5.063792 3.928563 6.212599 5.376874 8.551873 8.824017 2.181077 7.141144 3.427678 9.282388 8.530371 1.093691 2.170598 4.478678 7.279148 5.973275 9.370444 8.939882 8.598299 9.655475 2.482471 6.695842 4.339261 9.163926 0.000000 0.988925 12.695480 7.097420 6.923447 5.736502 4.447231 8.515016 4.707218 6.104759 9.566078 8.226952 9.400661 6.117069 3.230920 9.078082 3.903998 10.919959 1.988261 2.525319 10.473228 11.323697 6.544428 8.396273 10.359851 5.470907 6.442728 7.068537 3.534819 8.541373 4.631102 11.735331 2.353022 11.021655 0.000000 12.711007 0.989382 6.197681 6.863777 8.290696 9.062457 4.747299 8.556744 7.192044 3.960663 6.277667 4.953703 9.179486 10.497557 4.419432 9.626235 2.545606 11.331335 10.945484 3.246232 1.986687 7.077854 7.070196 4.847670 10.170511 9.419190 8.869281 11.061013 5.356834 9.490551 2.398895 11.782370 3.561483 13.257358 0.000000 C19H14O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 260.20209999999986 AuxInfo=1/0/N:13,16,12,19,20,11,15,17,9,14,5,10,8,21,18,4,7,6,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:35OOC3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s4;s5;s3;s6;s3s8;s7;s4;s10s11;s5;s6;s7;s8;s10;s1s14;s16s18;s15;s2s17s20;s9;s11;s12;s13;s13;s13;s14;s15;s16;s17;s19;s20;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8341239 0.1545666 0.1305324 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= 11935 NPrTT= 61908 LenC2= 10307 LenP2D= 33647. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 1.28D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 230 230 230 230 230 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -881.450000225905 -881.558370629479 -0.108370403574 -881.721054827983 -0.162684198504 -881.731226818220 -0.010171990237 -881.741169816891 -0.009942998670 -881.743042123049 -0.001872306158 -881.743111794211 -0.000069671162 -881.743118122459 -0.000006328248 -881.743317145007 -0.000199022548 -881.743316469321 0.000000675686 -881.743317578556 -0.000001109235 -881.743317723229 -0.000000144672 -881.743317760343 -0.000000037115 -881.743317761302 -0.000000000959 -881.743317761373 -0.000000000071 -881.743317761365 0.000000000008 -881.743317761 16 8.773297885439e+02 -5.003044650580e+03 1.768783090738e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=411477101. IVT= 191800 IEndB= 191800 NGot= 939524096 MDV= 534872836 LenX= 534872836 LenY= 534815751 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523504 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=411295761. 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.20D-14 1.00D-09 XBig12= 1.67D+03 2.70D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.20D-14 1.00D-09 XBig12= 2.29D+02 2.02D+00. 105 vectors produced by pass 2 Test12= 1.20D-14 1.00D-09 XBig12= 1.28D+00 1.35D-01. 105 vectors produced by pass 3 Test12= 1.20D-14 1.00D-09 XBig12= 7.36D-04 2.43D-03. 83 vectors produced by pass 4 Test12= 1.20D-14 1.00D-09 XBig12= 1.33D-07 2.84D-05. 19 vectors produced by pass 5 Test12= 1.20D-14 1.00D-09 XBig12= 1.33D-11 5.42D-07. 2 vectors produced by pass 6 Test12= 1.20D-14 1.00D-09 XBig12= 6.44D-15 7.97D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 524 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 254.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 445.035 12.520 233.120 -0.201 1.362 84.916 931.927 25.003 538.595 -0.161 3.796 131.945 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3055.900S 2017-05-20T12:56:22.000+02:00 -18.79572 -18.79427 -9.97030 -9.96941 -9.91988 -9.91747 -9.91615 -9.91609 -9.91599 -9.91552 -9.91489 -9.91446 -9.91344 -9.90942 -9.90889 -9.90686 -9.90645 -9.90463 -9.90106 -9.89931 -9.89109 -0.97293 -0.97140 -0.80497 -0.78680 -0.75633 -0.72553 -0.72004 -0.69077 -0.68065 -0.65834 -0.65444 -0.61729 -0.58351 -0.58288 -0.56214 -0.54270 -0.52755 -0.51045 -0.49992 -0.47157 -0.46185 -0.46061 -0.42636 -0.42287 -0.41794 -0.39619 -0.39035 -0.38534 -0.38049 -0.37374 -0.36463 -0.36356 -0.36129 -0.35697 -0.35242 -0.34325 -0.33534 -0.32918 -0.32310 -0.31145 -0.30861 -0.29830 -0.29601 -0.27931 -0.27701 -0.26524 -0.24763 -0.22770 -0.20989 -0.19220 -0.16936 -0.08584 -0.06118 -0.03740 -0.01983 0.00166 0.02292 0.02900 0.03013 0.06774 0.08334 0.08741 0.09158 0.10261 0.11429 0.11791 0.12961 0.13669 0.13994 0.14820 0.15566 0.15637 0.15865 0.16437 0.16831 0.18506 0.18962 0.20108 0.20314 0.21425 0.22593 0.23009 0.23874 0.24310 0.24668 0.25352 0.26425 0.26876 0.27097 0.27469 0.27964 0.28480 0.29942 0.30309 0.30754 0.31047 0.31981 0.32677 0.32911 0.33285 0.34206 0.34566 0.34960 0.35221 0.35748 0.35976 0.37279 0.37515 0.37709 0.38188 0.38567 0.38790 0.39297 0.39802 0.40529 0.40836 0.41095 0.41609 0.42139 0.42309 0.42607 0.42670 0.43965 0.46032 0.47273 0.48078 0.49297 0.49877 0.50450 0.50804 0.51266 0.51860 0.53645 0.54139 0.55469 0.56931 0.58552 0.59077 0.59385 0.61305 0.61507 0.62295 0.64332 0.66585 0.66863 0.67506 0.68212 0.69831 0.70270 0.70383 0.70992 0.72391 0.76338 0.78318 0.79528 0.81531 0.85025 0.85874 0.88248 0.89471 0.90807 0.91931 0.93733 0.94922 0.95483 0.96167 0.98295 0.99333 1.00592 1.02388 1.03273 1.03722 1.05296 1.06913 1.07602 1.09273 1.10410 1.11777 1.13504 1.18205 1.18601 1.20325 1.22314 1.23695 1.25876 1.28227 1.29998 1.31637 1.32840 1.38258 1.38870 1.42192 1.45376 1.51183 1.72289 1.72633 22.24352 22.41926 22.47160 22.53004 22.56159 22.56923 22.60280 22.62393 22.64775 22.65187 22.70164 22.71269 22.72006 22.75491 22.77304 22.77745 22.79129 22.81107 22.83991 41.51684 41.51810 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O O C C 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 H H H H H -0.435236 -0.432093 0.322958 0.293288 0.055391 0.275638 0.129759 0.505066 -0.780360 0.493199 -0.449685 -0.515047 -0.822300 -0.543280 -0.322470 -0.452287 -0.629120 0.284456 -0.414294 -0.397687 0.292521 0.230478 0.234273 0.229443 0.237501 0.240558 0.230442 0.251869 0.223203 0.246612 0.233508 0.222183 0.251941 0.354894 0.354679 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 C C C C C C C C C C C C C C C C C C C -0.080342 -0.077414 0.322958 0.293288 0.055391 0.275638 0.129759 0.505066 -0.549882 0.493199 -0.215412 -0.285605 -0.113799 -0.291411 -0.099267 -0.205675 -0.395612 0.284456 -0.192111 -0.145747 0.292521 0.00000 -6.27809749e-02 2.48092406e-02 4.91168477e-02 4.45034968e+02 1.25203332e+01 2.33120200e+02 -2.00543320e-01 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