Gaussian 09 GINC-KIMIK2031 CBGUSER 000259947 EM64L-G09RevD.01 20-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 204.18189999999993 0 1 AuxInfo=1/0/N:15,14,17,16,11,10,13,12,8,9,6,5,3,7,2,4,1/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:29C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;;s1;s3;s1s3;s4;s2s5;s2s7;s3;s5;s4;s7;s10;s11s14;s12;s13s16;s6;s8;s9;s10;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13634.inp" -scrdir="/scratch/" chk=000259947.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 000259947 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 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 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 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 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 1 1 1 2 2 3 3 3 4 4 5 5 6 7 7 8 9 10 10 10 11 11 12 12 13 13 14 14 15 16 16 17 2 4 6 8 9 5 6 10 7 12 8 11 18 9 13 19 20 14 21 22 15 23 16 24 17 25 15 26 27 17 28 29 1.4984 1.3718 1.4382 1.3465 1.4689 1.4781 1.358 1.5063 1.4927 1.4415 1.4669 1.359 1.088 1.3678 1.4474 1.089 1.0704 1.4951 1.1163 1.1163 1.4533 1.0908 1.3562 1.0878 1.355 1.0874 1.3444 1.0895 1.0893 1.4568 1.0879 1.0893 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 4 1 1 8 5 5 6 1 1 7 3 3 8 1 1 3 4 4 9 2 2 5 2 2 7 3 3 3 14 14 21 5 5 15 4 4 16 7 7 17 10 10 15 11 11 14 12 12 17 13 13 16 1 1 1 2 2 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 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 4 6 6 8 9 9 6 10 10 7 12 12 8 11 11 3 18 18 9 13 13 5 19 19 7 20 20 14 21 22 21 22 22 15 23 23 16 24 24 17 25 25 15 26 26 14 27 27 17 28 28 16 29 29 107.7643 118.6286 133.6071 121.242 106.7398 132.0182 121.6023 118.3326 120.065 108.0062 132.9664 119.0274 118.2873 120.9631 120.7496 120.2453 117.4915 122.2632 109.8537 118.427 131.7192 119.9944 122.2056 117.8 107.636 123.8354 128.5286 115.635 108.9879 108.9999 108.8178 108.8281 105.0488 121.5576 121.5045 116.9379 119.5875 118.0645 122.348 119.5706 117.9445 122.4848 122.6124 115.2672 122.1205 120.8992 117.1292 121.9716 121.5305 121.4536 117.0159 121.857 121.2894 116.8536 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 6 6 2 2 6 6 2 2 4 4 1 1 9 9 1 1 8 8 6 6 10 10 5 5 10 10 5 5 5 6 6 6 1 1 12 12 1 1 7 7 3 3 11 11 3 3 8 8 4 4 13 13 4 4 9 9 3 3 21 21 22 22 5 5 23 23 4 4 24 24 7 7 25 25 10 10 26 26 12 12 28 28 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 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 7 7 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 2 2 2 2 4 4 4 4 6 6 6 6 8 8 8 8 9 9 9 9 5 5 5 5 6 6 6 6 10 10 10 10 10 10 7 7 7 7 12 12 12 12 8 8 8 8 11 11 11 11 9 9 9 9 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 15 15 15 15 17 17 17 17 8 9 8 9 7 12 7 12 3 18 3 18 5 19 5 19 7 20 7 20 8 11 8 11 1 18 1 18 14 21 22 14 21 22 9 13 9 13 16 24 16 24 2 19 2 19 15 23 15 23 2 20 2 20 17 25 17 25 15 26 15 26 15 26 14 27 14 27 17 28 17 28 16 29 16 29 11 27 11 27 13 29 13 29 179.9958 -0.0006 -0.0106 179.993 -0.0005 179.9999 -179.9927 0.0076 0.0061 -179.9916 179.9977 0.0 -0.0004 -179.9939 179.995 0.0015 0.0015 179.9955 -179.9944 -0.0004 -0.0196 179.974 179.9742 -0.0323 0.0088 -179.9936 -179.9848 0.0128 0.0595 -122.8617 123.0037 -179.9467 57.1322 -57.0024 0.0015 179.9979 -179.9988 -0.0024 -179.9979 0.0038 0.0025 -179.9958 0.015 -179.9913 -179.9786 0.0151 -0.0078 179.9966 179.9856 -0.01 -0.0018 -179.9954 -179.9976 0.0089 0.0003 179.9991 179.9957 -0.0055 -0.0524 179.9512 122.9586 -57.0379 -123.0872 56.9163 0.0178 -179.9771 -179.9864 0.0187 -0.0005 -179.9951 179.9978 0.0032 0.0019 -179.993 -179.9969 0.0083 0.0145 -179.9908 -179.9893 0.0054 -0.0018 179.9932 179.993 -0.012 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 174 174 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 29 29 29 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8001 NPrTT= 41434 LenC2= 7243 LenP2D= 24572. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 2.32D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00847 0.01219 0.01335 0.01429 0.01555 0.01581 0.01634 0.01653 0.01680 0.01742 0.01774 0.01829 0.01889 0.01979 0.02007 0.02026 0.02046 0.02080 0.02090 0.02186 0.02207 0.02232 0.02341 0.02370 0.04205 0.06632 0.10479 0.11508 0.12638 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16006 0.16015 0.16038 0.21688 0.22002 0.22008 0.22567 0.22929 0.23630 0.23950 0.24432 0.24577 0.24599 0.25017 0.30036 0.30168 0.31309 0.31772 0.31941 0.31961 0.32429 0.34503 0.34728 0.34874 0.34890 0.34913 0.34942 0.35055 0.35057 0.35086 0.35150 0.35418 0.35747 0.36723 0.37260 0.37268 0.37791 0.38975 0.46780 0.49434 0.50917 0.51189 0.51541 0.53098 0.54531 0.55230 RFO step: Lambda=-2.62925815D-06. 1 2 0.00057360 0.00000023 0.00000017 0.00000004 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 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 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 2.78859 2.69338 2.68769 2.62458 2.76034 2.76094 2.64252 2.88624 2.80610 2.69879 2.74603 2.65897 2.07612 2.66051 2.72245 2.07408 2.06248 2.85223 2.10510 2.10504 2.72701 2.07382 2.64139 2.07214 2.63156 2.07143 2.60372 2.07491 2.07035 2.73711 2.07164 2.07189 1.86409 2.09511 2.32398 2.08585 1.89950 2.29784 2.07671 2.08464 2.12183 1.88358 2.30964 2.08997 2.09954 2.10271 2.08094 2.11449 2.08627 2.08243 1.90697 2.08062 2.29560 2.09467 2.11941 2.06911 1.87064 2.19605 2.21650 2.00788 1.92886 1.92894 1.88781 1.88801 1.81140 2.12490 2.08003 2.07826 2.08173 2.10238 2.09908 2.08107 2.09468 2.10743 2.14044 2.04769 2.09505 2.10580 2.07996 2.09743 2.11550 2.09526 2.07243 2.11749 2.09600 2.06969 3.14155 -0.00001 -0.00005 3.14157 0.00001 -3.14159 -3.14157 0.00002 0.00000 -3.14157 3.14158 0.00001 0.00000 -3.14153 3.14155 0.00003 0.00002 3.14159 -3.14155 0.00003 -0.00015 3.14130 3.14132 -0.00042 0.00010 -3.14151 -3.14137 0.00021 0.00079 -2.14307 2.14498 -3.14093 0.99839 -0.99674 0.00000 -3.14159 -3.14159 0.00001 3.14159 0.00000 -0.00001 -3.14159 0.00011 -3.14155 -3.14134 0.00018 -0.00012 -3.14159 3.14133 -0.00014 -0.00001 -3.14159 3.14158 0.00001 0.00000 -3.14159 -3.14159 0.00001 -0.00069 3.14108 2.16497 -0.97644 -2.16662 0.97515 0.00024 -3.14132 -3.14147 0.00015 0.00000 3.14159 3.14159 -0.00001 -0.00001 3.14159 3.14158 -0.00001 0.00020 -3.14143 -3.14158 -0.00002 0.00000 -3.14159 -3.14159 0.00001 0.00020 0.00004 -0.00009 -0.00053 0.00006 -0.00035 0.00001 -0.00022 -0.00001 -0.00015 0.00027 -0.00004 -0.00018 -0.00027 -0.00008 -0.00013 -0.00026 -0.00022 0.00007 0.00007 -0.00005 -0.00014 -0.00009 -0.00010 -0.00018 -0.00010 -0.00023 -0.00009 -0.00004 -0.00019 -0.00009 -0.00008 -0.00004 0.00013 -0.00009 -0.00002 -0.00004 0.00006 0.00011 0.00003 -0.00014 -0.00006 0.00003 0.00003 0.00004 0.00013 -0.00018 -0.00021 -0.00001 0.00022 0.00015 -0.00005 -0.00011 -0.00004 0.00002 0.00002 -0.00001 0.00011 -0.00010 -0.00006 0.00000 0.00000 0.00004 0.00004 -0.00003 -0.00023 0.00007 0.00016 -0.00004 0.00005 0.00000 -0.00001 0.00001 0.00000 0.00006 -0.00005 0.00000 0.00007 0.00007 -0.00013 0.00002 -0.00012 0.00011 0.00005 -0.00012 0.00007 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00001 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 -0.00032 0.00058 -0.00045 0.00020 -0.00031 -0.00050 0.00032 -0.00037 -0.00042 -0.00046 -0.00013 0.00041 -0.00012 0.00030 -0.00031 -0.00013 -0.00025 -0.00019 0.00007 0.00007 -0.00051 -0.00009 0.00028 -0.00013 0.00018 -0.00012 0.00009 -0.00006 -0.00006 -0.00058 -0.00008 -0.00007 -0.00007 0.00029 -0.00023 -0.00014 0.00012 0.00002 -0.00012 0.00021 -0.00009 -0.00007 -0.00001 0.00008 0.00025 0.00006 -0.00031 -0.00012 0.00022 -0.00010 0.00000 0.00003 -0.00003 -0.00015 -0.00015 0.00030 0.00001 0.00034 -0.00035 -0.00020 0.00008 0.00008 0.00002 0.00002 0.00003 -0.00025 -0.00022 0.00047 -0.00003 0.00035 -0.00033 -0.00001 0.00030 -0.00030 0.00012 0.00015 -0.00027 0.00005 0.00037 -0.00042 -0.00003 -0.00029 0.00032 -0.00006 -0.00026 0.00031 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00005 -0.00008 -0.00001 0.00006 -0.00007 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00002 0.00004 0.00003 -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 0.00091 -0.00022 0.00016 -0.00107 0.00041 -0.00062 -0.00010 -0.00033 0.00030 0.00001 0.00087 -0.00027 -0.00040 -0.00073 0.00005 -0.00026 -0.00047 -0.00053 0.00016 0.00017 0.00031 -0.00034 -0.00028 -0.00016 -0.00039 -0.00016 -0.00042 -0.00018 -0.00004 -0.00005 -0.00018 -0.00016 -0.00004 0.00033 -0.00029 -0.00008 -0.00016 0.00023 0.00057 -0.00004 -0.00053 -0.00018 0.00008 0.00010 -0.00002 0.00057 -0.00055 -0.00070 -0.00047 0.00118 0.00051 -0.00014 -0.00038 -0.00010 0.00020 -0.00010 -0.00013 0.00050 -0.00036 -0.00011 -0.00006 -0.00006 0.00031 0.00029 -0.00038 -0.00079 0.00036 0.00044 -0.00015 0.00001 0.00014 -0.00010 -0.00014 0.00023 0.00010 -0.00032 0.00022 0.00027 0.00026 -0.00053 0.00006 -0.00057 0.00050 0.00022 -0.00054 0.00032 0.00000 0.00001 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00001 -0.00002 -0.00003 -0.00001 -0.00002 0.00000 0.00005 0.00005 0.00005 0.00004 -0.00002 -0.00003 -0.00002 -0.00003 -0.00008 -0.00037 0.00017 -0.00008 -0.00037 0.00017 -0.00003 -0.00001 -0.00002 -0.00001 0.00002 0.00001 0.00001 0.00000 -0.00005 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-0.00005 0.00032 0.00063 -0.00095 0.00003 -0.00086 0.00082 0.00017 -0.00080 0.00063 0.00000 0.00001 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00001 -0.00002 -0.00003 -0.00001 -0.00002 0.00000 0.00005 0.00005 0.00005 0.00005 -0.00002 -0.00003 -0.00002 -0.00003 -0.00009 -0.00031 0.00009 -0.00009 -0.00031 0.00009 -0.00002 -0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00005 -0.00002 -0.00005 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00003 0.00001 0.00002 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00009 0.00006 0.00015 0.00012 0.00005 0.00002 -0.00002 -0.00003 -0.00002 -0.00003 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00003 -0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 2.78918 2.69374 2.68740 2.62371 2.76045 2.75982 2.64275 2.88555 2.80597 2.69834 2.74678 2.65911 2.07560 2.66008 2.72220 2.07369 2.06176 2.85151 2.10534 2.10529 2.72682 2.07340 2.64139 2.07185 2.63135 2.07115 2.60340 2.07468 2.07025 2.73648 2.07138 2.07166 1.86399 2.09573 2.32346 2.08563 1.89946 2.29810 2.07716 2.08482 2.12121 1.88333 2.30971 2.09015 2.09977 2.10334 2.08008 2.11366 2.08602 2.08351 1.90749 2.08052 2.29518 2.09441 2.11946 2.06931 1.87051 2.19688 2.21579 2.00757 1.92888 1.92895 1.88814 1.88831 1.81105 2.12386 2.08016 2.07917 2.08155 2.10274 2.09890 2.08097 2.09485 2.10737 2.14067 2.04752 2.09499 2.10612 2.08059 2.09647 2.11553 2.09440 2.07325 2.11766 2.09521 2.07032 3.14156 0.00000 -0.00004 3.14159 0.00001 -3.14159 -3.14157 0.00001 -0.00001 -3.14158 3.14158 0.00001 0.00002 -3.14154 3.14156 0.00001 -0.00001 3.14158 -3.14156 0.00003 -0.00010 3.14134 3.14137 -0.00037 0.00008 -3.14154 -3.14139 0.00018 0.00070 -2.14339 2.14507 -3.14102 0.99808 -0.99665 -0.00002 3.14158 3.14158 0.00000 -3.14158 0.00001 0.00000 -3.14159 0.00005 -3.14157 -3.14139 0.00016 -0.00011 -3.14158 3.14134 -0.00013 0.00002 -3.14158 -3.14159 0.00000 0.00000 3.14159 -3.14157 0.00001 -0.00061 3.14113 2.16512 -0.97632 -2.16657 0.97518 0.00022 -3.14135 -3.14149 0.00012 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00017 -3.14145 -3.14158 -0.00001 0.00000 -3.14159 3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000535 0.000094 0.002479 0.000574 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.425908e-06 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 1 1 1 2 2 3 3 3 4 4 5 5 6 7 7 8 9 10 10 10 11 11 12 12 13 13 14 14 15 16 16 17 2 4 6 8 9 5 6 10 7 12 8 11 18 9 13 19 20 14 21 22 15 23 16 24 17 25 15 26 27 17 28 29 1.4757 1.4253 1.4223 1.3889 1.4607 1.461 1.3984 1.5273 1.4849 1.4281 1.4531 1.4071 1.0986 1.4079 1.4407 1.0976 1.0914 1.5093 1.114 1.1139 1.4431 1.0974 1.3978 1.0965 1.3926 1.0962 1.3778 1.098 1.0956 1.4484 1.0963 1.0964 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0005|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001 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 2 2 4 1 1 8 5 5 6 1 1 7 3 3 8 1 1 3 4 4 9 2 2 5 2 2 7 3 3 3 14 14 21 5 5 15 4 4 16 7 7 17 10 10 15 11 11 14 12 12 17 13 13 16 1 1 1 2 2 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 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 4 6 6 8 9 9 6 10 10 7 12 12 8 11 11 3 18 18 9 13 13 5 19 19 7 20 20 14 21 22 21 22 22 15 23 23 16 24 24 17 25 25 15 26 26 14 27 27 17 28 28 16 29 29 106.8047 120.0412 133.1541 119.5104 108.8332 131.6564 118.9868 119.4412 121.5719 107.921 132.3326 119.7464 120.2948 120.4763 119.2289 121.1513 119.5345 119.3142 109.2615 119.2105 131.5279 120.0155 121.4333 118.5513 107.1795 125.8242 126.9963 115.0431 110.5158 110.5199 108.1634 108.1751 103.7856 121.7479 119.1767 119.0753 119.2741 120.4573 120.2685 119.2366 120.0165 120.7469 122.6383 117.3242 120.0374 120.6532 119.1732 120.1736 121.2091 120.0493 118.7415 121.3232 120.0922 118.5846 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-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 = 0.0001|-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 = -0.0002|-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 = 0.0001|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 D80 D81 D82 D83 4 4 6 6 2 2 6 6 2 2 4 4 1 1 9 9 1 1 8 8 6 6 10 10 5 5 10 10 5 5 5 6 6 6 1 1 12 12 1 1 7 7 3 3 11 11 3 3 8 8 4 4 13 13 4 4 9 9 3 3 21 21 22 22 5 5 23 23 4 4 24 24 7 7 25 25 10 10 26 26 12 12 28 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 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 7 7 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 2 2 2 2 4 4 4 4 6 6 6 6 8 8 8 8 9 9 9 9 5 5 5 5 6 6 6 6 10 10 10 10 10 10 7 7 7 7 12 12 12 12 8 8 8 8 11 11 11 11 9 9 9 9 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 15 15 15 15 17 17 17 8 9 8 9 7 12 7 12 3 18 3 18 5 19 5 19 7 20 7 20 8 11 8 11 1 18 1 18 14 21 22 14 21 22 9 13 9 13 16 24 16 24 2 19 2 19 15 23 15 23 2 20 2 20 17 25 17 25 15 26 15 26 15 26 14 27 14 27 17 28 17 28 16 29 16 29 11 27 11 27 13 29 13 179.9976 -0.0008 -0.0029 179.9987 0.0004 -179.9998 -179.999 0.0009 0.0002 -179.999 179.9995 0.0003 -0.0003 -179.9965 179.9977 0.0015 0.0009 179.9998 -179.9973 0.0017 -0.0086 179.9831 179.9842 -0.024 0.0055 -179.9954 -179.9873 0.0119 0.0452 -122.7889 122.8982 -179.9621 57.2037 -57.1091 0.0002 180.0002 180.0003 0.0003 -180.0002 0.0002 -0.0004 -179.9999 0.006 -179.9977 -179.9858 0.0105 -0.0069 -179.9999 179.985 -0.0081 -0.0006 -179.9996 -180.0007 0.0004 0.0 180.0003 -179.9999 0.0003 -0.0398 179.9703 124.0438 -55.9461 -124.138 55.8721 0.0139 -179.9842 -179.993 0.0089 0.0001 179.9999 179.9997 -0.0005 -0.0003 179.9997 -180.0006 -0.0006 0.0114 -179.9905 -179.999 -0.0009 0.0003 -179.9997 180.0004 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 204.18189999999993 AuxInfo=1/0/N:15,14,17,16,11,10,13,12,8,9,6,5,3,7,2,4,1/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:29C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;;s1;s3;s1s3;s4;s2s5;s2s7;s3;s5;s4;s7;s10;s11s14;s12;s13s16;s6;s8;s9;s10;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.498448 0.000000 2.424908 2.843734 0.000000 1.371826 2.319826 3.756154 0.000000 2.857035 2.437172 1.478075 4.202440 0.000000 1.438188 2.525635 1.358025 2.582984 2.476415 0.000000 2.318667 2.290454 4.669417 1.492745 4.668668 3.746770 0.000000 2.480191 1.346500 2.528158 3.588897 1.466924 2.888035 3.614161 0.000000 2.381409 1.468944 4.280628 2.342235 3.867899 3.733523 1.367812 2.572700 0.000000 3.811994 4.348941 1.506286 5.059719 2.562589 2.482484 6.112048 3.897814 5.785993 0.000000 4.215926 3.672175 2.469531 5.559589 1.359023 3.706407 5.951354 2.457112 5.021665 2.896590 0.000000 2.579828 3.750207 4.678979 1.441519 5.414363 3.346281 2.528736 4.979730 3.680394 5.754279 6.767582 0.000000 3.665204 3.722647 6.068571 2.525906 6.115775 5.046293 1.447373 5.023712 2.569192 7.476762 7.392042 2.881242 0.000000 4.963558 5.139391 2.540277 6.293831 2.855002 3.794149 7.168360 4.321807 6.607888 1.495135 2.434433 7.133337 8.587438 0.000000 5.116591 4.892050 2.880235 6.488330 2.454903 4.238260 7.106243 3.805322 6.312893 2.491904 1.453346 7.535800 8.553125 1.344421 0.000000 3.747740 4.665285 5.986962 2.418256 6.603482 4.675341 2.838275 5.979710 4.186816 7.105043 7.962486 1.356236 2.458073 8.469027 8.815892 0.000000 4.177424 4.651272 6.585056 2.829858 6.903517 5.389590 2.422116 5.995503 3.741162 7.872070 8.235799 2.455233 1.355012 9.123575 9.270865 1.456814 0.000000 2.167163 3.502411 2.145984 2.886705 3.479883 1.087953 4.277466 3.974643 4.548289 2.720594 4.611392 3.161466 5.409164 4.192659 4.905466 4.513545 5.485506 0.000000 3.487609 2.135878 3.505241 4.455509 2.197241 3.975825 4.174682 1.088999 2.915108 4.756096 2.677502 5.884891 5.482603 4.916059 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AuxInfo=1/0/N:15,14,17,16,11,10,13,12,8,9,6,5,3,7,2,4,1/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:29C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;;s1;s3;s1s3;s4;s2s5;s2s7;s3;s5;s4;s7;s10;s11s14;s12;s13s16;s6;s8;s9;s10;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.475658 0.000000 2.456809 2.885513 0.000000 1.425274 2.329183 3.839169 0.000000 2.842777 2.461651 1.461027 4.242785 0.000000 1.422265 2.510337 1.398362 2.612890 2.463772 0.000000 2.353481 2.308821 4.742969 1.484923 4.711615 3.762383 0.000000 2.474995 1.388867 2.527485 3.638024 1.453139 2.871894 3.676372 0.000000 2.388074 1.460711 4.322017 2.359326 3.879196 3.728662 1.407881 2.599899 0.000000 3.866463 4.412225 1.527335 5.162739 2.580897 2.554331 6.204775 3.918287 5.848463 0.000000 4.249834 3.734230 2.489924 5.646339 1.407067 3.750886 6.033400 2.467442 5.061884 2.927752 0.000000 2.610080 3.742944 4.737684 1.428140 5.429454 3.359856 2.519718 5.007079 3.696561 5.835149 6.832561 0.000000 3.705345 3.732293 6.141751 2.523589 6.151616 5.067557 1.440658 5.076514 2.597510 7.571226 7.464974 2.896634 0.000000 5.016159 5.206117 2.561733 6.398870 2.885942 3.866285 7.262446 4.337975 6.664958 1.509336 2.451186 7.218464 8.679883 0.000000 5.160384 4.950703 2.907569 6.585628 2.489804 4.305284 7.190199 3.807554 6.352178 2.533717 1.443072 7.615687 8.630836 1.377831 0.000000 3.820976 4.697499 6.089219 2.438353 6.662696 4.730796 2.849253 6.051806 4.236860 7.228265 8.069393 1.397763 2.476747 8.596465 8.936562 0.000000 4.247798 4.691148 6.685078 2.846631 6.967209 5.436755 2.444270 6.078364 3.804899 7.990960 8.342458 2.479865 1.392562 9.245419 9.384316 1.448414 0.000000 2.184112 3.505937 2.160265 2.939866 3.462906 1.098635 4.316971 3.970418 4.571860 2.757373 4.644776 3.203240 5.461571 4.238943 4.957689 4.596170 5.558312 0.000000 3.486770 2.173363 3.510412 4.502409 2.200180 3.968769 4.235209 1.097556 2.936216 4.779762 2.677810 5.914383 5.531877 4.930042 4.119478 6.843723 6.679478 5.067392 0.000000 3.441050 2.278396 5.144358 3.419683 4.448113 4.723618 2.241125 3.026502 1.091416 6.664225 5.445488 4.700006 3.026866 7.320661 6.826867 5.067292 4.381348 5.621275 2.958914 0.000000 4.210699 4.926159 2.183175 5.388344 3.330620 2.860636 6.530755 4.576390 6.309893 1.113971 3.718839 5.894071 7.839488 2.137119 3.255770 7.278824 8.143252 2.785655 5.471098 7.175541 0.000000 4.210463 4.926439 2.183204 5.387924 3.331280 2.860084 6.530654 4.577031 6.310140 1.113941 3.719715 5.893286 7.839294 2.137250 3.256397 7.278083 8.142780 2.784463 5.471941 7.175973 1.753049 0.000000 4.877258 4.053742 3.480733 6.201080 2.165576 4.627202 6.345054 2.669684 5.197783 4.025050 1.097419 7.487170 7.734723 3.431442 2.196809 8.638836 8.744733 5.596977 2.409159 5.361291 4.791961 4.792975 0.000000 2.945789 4.307812 4.607353 2.197626 5.559790 3.216988 3.520686 5.420262 4.556910 5.461673 6.922145 1.096530 3.993029 6.925567 7.512480 2.168233 3.474659 2.708507 6.421619 5.610668 5.404066 5.402987 7.701348 0.000000 4.557344 4.282185 6.925229 3.522089 6.743835 5.963126 2.203864 5.522454 2.924293 8.402356 7.977732 3.992763 1.096154 9.414232 9.232586 3.474455 2.168313 6.454077 5.780835 2.949205 8.719547 8.719507 8.109221 5.089109 0.000000 6.005889 6.284963 3.555401 7.355295 3.983921 4.768353 8.293303 5.435743 7.745398 2.237215 3.449243 8.072293 9.697101 1.097997 2.149089 9.464861 10.196970 4.966755 6.005751 8.416438 2.547154 2.546892 4.337301 7.675019 10.462480 0.000000 6.218724 5.898937 4.002692 7.642937 3.467094 5.399944 8.176076 4.663419 7.254078 3.527266 2.196378 8.701031 9.614793 2.148525 1.095581 10.012336 10.419477 6.043758 4.779933 7.630413 4.162451 4.163046 2.510416 8.608060 10.163908 2.478117 0.000000 4.754230 5.741932 6.884257 3.436991 7.588283 5.493631 3.944941 7.074363 5.332720 7.897369 8.993394 2.165672 3.451558 9.323728 9.774301 1.096263 2.196988 5.172580 7.902571 6.156790 7.862294 7.861378 9.619318 2.499422 4.357205 10.127820 10.862065 0.000000 5.343755 5.733922 7.781148 3.942282 8.047574 6.525342 3.444750 7.114631 4.738159 9.078614 9.414793 3.454448 2.161565 10.341142 10.474749 2.195357 1.096396 6.605161 7.657288 5.169916 9.211005 9.210513 9.784288 4.355725 2.502701 11.289043 11.505236 2.500139 0.000000 1.5333381 0.2574233 0.2207166 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= 190 190 190 190 190 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8001 NPrTT= 41434 LenC2= 7225 LenP2D= 24441. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 2.48D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 190 190 190 190 190 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -653.804767550789 -653.879915575305 -0.075148024516 -653.662077811771 0.217837763535 -653.679214685909 -0.017136874138 -654.019059699795 -0.339845013887 -654.024915041991 -0.005855342195 -654.050414433473 -0.025499391483 -654.052314144775 -0.001899711302 -654.052524167555 -0.000210022779 -654.052581382299 -0.000057214744 -654.052596052009 -0.000014669709 -654.052738954057 -0.000142902048 -654.052737074586 0.000001879470 -654.052739001572 -0.000001926986 -654.052739134067 -0.000000132495 -654.052739312674 -0.000000178607 -654.052739321112 -0.000000008438 -654.052739322241 -0.000000001129 -654.052739322325 -0.000000000084 -654.052739322341 -0.000000000015 -654.052739322 20 6.513674534552e+02 -3.581405344410e+03 1.244534931079e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739254. IVT= 133844 IEndB= 133844 NGot= 939524096 MDV= 760492183 LenX= 760492183 LenY= 760454106 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.37234731e+00 2.20926631e-01 -1.05895279e-04 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 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 -0.042180234 -0.007699559 -0.000011913 0.040762108 0.019012758 0.000004536 -0.026480714 -0.013246931 0.000012099 0.035621593 0.001915847 0.000003535 0.043737986 0.010719641 -0.000019169 0.037287162 -0.006651173 0.000004455 0.021422217 0.021278159 0.000000452 -0.036689304 -0.003833295 0.000006781 -0.026164781 -0.007624513 0.000002649 0.001184135 0.009109717 -0.000017650 -0.033476183 -0.005441451 -0.000000625 -0.034562175 -0.003278164 -0.000000432 -0.020197796 -0.023361993 -0.000000893 0.000289045 0.026503392 0.000001026 -0.001976666 -0.028634261 0.000009136 0.029039930 -0.005325341 0.000003931 0.013815394 0.024805271 -0.000001721 -0.002913658 0.007312403 0.000000131 -0.000692807 -0.005799532 -0.000001103 0.004198502 -0.014654238 -0.000004141 -0.002389810 0.000864754 0.002850847 -0.002382250 0.000857349 -0.002844356 0.002467193 -0.004665687 0.000002299 0.000093092 0.006957981 0.000001190 0.005129028 -0.004472259 -0.000003311 -0.006623599 0.000763633 -0.000003200 -0.005081897 0.000796945 0.000003059 0.001874710 0.005647433 -0.000002381 0.004889779 -0.001856884 0.000004772 0.043737986 0.015047865 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -654.065619139969 -654.065691442999 -0.000072303030 -654.064824209173 0.000867233826 -654.065652824873 -0.000828615699 -654.065668882509 -0.000016057636 -654.065697134595 -0.000028252086 -654.065709766556 -0.000012631961 -654.065709804900 -0.000000038344 -654.065709808483 -0.000000003583 -654.065709810046 -0.000000001562 -654.065709810303 -0.000000000257 -654.065709810301 0.000000000002 -654.065709810 12 6.506042139675e+02 -3.561842478035e+03 1.235202282683e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739254. IVT= 133844 IEndB= 133844 NGot= 939524096 MDV= 760492183 LenX= 760492183 LenY= 760454106 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= 18915 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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-0.03673 1 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 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 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 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 1 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.17427 0.81377 0.74434 0.45103 0.91956 0.89434 0.81511 -0.05594 -0.13941 0.23043 1.17439 0.81371 0.75600 0.45888 0.93357 0.90923 0.75215 -0.11713 -0.29249 0.21491 1.17430 0.81395 0.74254 0.41219 0.90523 0.87456 0.82143 -0.08559 -0.23877 0.22597 1.17435 0.81373 0.75115 0.47711 0.91573 0.91002 0.77500 -0.06671 -0.13770 0.22788 1.17437 0.81382 0.75554 0.45130 0.92211 0.91697 0.76016 -0.08832 -0.28300 0.20767 1.17433 0.81392 0.74439 0.58765 0.92416 0.93683 0.76542 0.12092 0.23785 0.24951 1.17439 0.81378 0.75591 0.43890 0.92726 0.90286 0.76442 -0.12871 -0.24079 0.22209 1.17440 0.81384 0.75245 0.62248 0.93335 0.93717 0.72821 0.23727 0.22476 0.25081 1.17430 0.81407 0.73784 0.59502 0.88342 0.93428 0.80668 0.24749 0.22135 0.27962 1.17422 0.81418 0.72311 0.68450 0.86822 0.90764 0.92031 0.10866 0.17844 0.21132 1.17444 0.81392 0.75731 0.61828 0.92699 0.94492 0.70934 0.04770 0.18215 0.24073 1.17436 0.81404 0.75024 0.54618 0.92277 0.93102 0.76360 0.08551 0.15942 0.24810 1.17437 0.81403 0.75059 0.55944 0.91307 0.93871 0.76138 0.08599 0.19643 0.24932 1.17450 0.81408 0.76032 0.54238 0.91535 0.93383 0.70020 0.08008 0.03467 0.22518 1.17440 0.81414 0.75355 0.51680 0.93073 0.91903 0.76486 0.12650 -0.01892 0.25208 1.17442 0.81414 0.75447 0.52835 0.92142 0.91747 0.75566 0.02954 0.09132 0.25837 1.17442 0.81416 0.75511 0.52273 0.93515 0.90587 0.75717 0.15017 -0.03719 0.25655 0.51666 0.24286 0.51495 0.23103 0.51340 0.22638 0.50427 0.25631 0.50429 0.25630 0.51545 0.23656 0.51675 0.24818 0.51612 0.23995 0.51461 0.26159 0.51486 0.25046 0.51620 0.26303 0.51624 0.26388 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 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 0.152497 0.396777 0.354189 0.159441 0.369381 -0.554997 0.369881 -0.674753 -0.694061 -0.590591 -0.415791 -0.395241 -0.443346 -0.180583 -0.233155 -0.245169 -0.234139 0.240478 0.254025 0.260214 0.239419 0.239410 0.247989 0.235073 0.243923 0.223799 0.234683 0.220767 0.219882 0.00000 -1.48860291e+00 2.06860636e-01 -6.73604624e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.7837 0.5258 -0.0002 3.8200 -78.3568 -83.7402 -106.3819 -0.9822 -0.0002 0.0006 11.1362 5.7528 -16.8889 -0.9822 -0.0002 0.0006 -46.6055 -6.3940 0.0238 -9.9023 5.1295 0.0239 -4.5067 0.9580 0.0083 0.0068 -4693.9093 -924.4119 -126.9443 -21.8947 -0.0480 -5.1136 -0.0043 0.0787 -0.0407 -933.7087 -1035.2906 -209.6780 -0.0063 0.0162 -14.5297 0 -654.0657098 8.544E-9 1.901E-4 8.2794635,4.277033,-12.5564964,-0.7302749,-0.0001387,0.0004298 C01 [X(C17H12)] -1.4886029 0.2068606 -0.0000674 @ -0.000226180 0.000083661 0.000000132 -0.000522123 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-0.000085152 -0.000093642 -0.000000206 204.18189999999993 AuxInfo=1/0/N:15,14,17,16,11,10,13,12,8,9,6,5,3,7,2,4,1/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:29C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;;s1;s3;s1s3;s4;s2s5;s2s7;s3;s5;s4;s7;s10;s11s14;s12;s13s16;s6;s8;s9;s10;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000259947 EM64L-G09RevD.01 20-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C17H12)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 204.18189999999993 0 1 AuxInfo=1/0/N:15,14,17,16,11,10,13,12,8,9,6,5,3,7,2,4,1/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:29C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;;s1;s3;s1s3;s4;s2s5;s2s7;s3;s5;s4;s7;s10;s11s14;s12;s13s16;s6;s8;s9;s10;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14044.inp" -scrdir="/scratch/" chk=000259947-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 000259947 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 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 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 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 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| 0.000794 0.000189 0.003113 0.001082 0.000450 0.000300 0.001800 0.001200 NO YES NO YES -3.013160e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1021.9702710767 194 456 194 57 57 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 29 29 29 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 0 204.18189999999993 AuxInfo=1/0/N:15,14,17,16,11,10,13,12,8,9,6,5,3,7,2,4,1/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:29C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;;s1;s3;s1s3;s4;s2s5;s2s7;s3;s5;s4;s7;s10;s11s14;s12;s13s16;s6;s8;s9;s10;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.475658 0.000000 2.456810 2.885514 0.000000 1.425273 2.329183 3.839169 0.000000 2.842777 2.461652 1.461027 4.242785 0.000000 1.422266 2.510337 1.398363 2.612889 2.463772 0.000000 2.353480 2.308821 4.742969 1.484922 4.711615 3.762383 0.000000 2.474995 1.388867 2.527485 3.638023 1.453139 2.871893 3.676372 0.000000 2.388074 1.460711 4.322018 2.359326 3.879197 3.728662 1.407882 2.599899 0.000000 3.866464 4.412225 1.527334 5.162739 2.580896 2.554332 6.204775 3.918287 5.848463 0.000000 4.249834 3.734230 2.489924 5.646339 1.407067 3.750886 6.033401 2.467442 5.061885 2.927752 0.000000 2.610081 3.742944 4.737685 1.428141 5.429455 3.359856 2.519718 5.007079 3.696561 5.835149 6.832561 0.000000 3.705344 3.732293 6.141751 2.523588 6.151616 5.067556 1.440658 5.076514 2.597510 7.571226 7.464974 2.896634 0.000000 5.016159 5.206117 2.561733 6.398870 2.885941 3.866285 7.262446 4.337974 6.664957 1.509336 2.451185 7.218464 8.679882 0.000000 5.160384 4.950703 2.907568 6.585628 2.489803 4.305285 7.190199 3.807554 6.352178 2.533716 1.443072 7.615687 8.630835 1.377830 0.000000 3.820976 4.697500 6.089219 2.438354 6.662697 4.730796 2.849253 6.051806 4.236860 7.228265 8.069393 1.397763 2.476746 8.596465 8.936562 0.000000 4.247798 4.691148 6.685079 2.846631 6.967209 5.436754 2.444269 6.078364 3.804899 7.990960 8.342459 2.479865 1.392561 9.245419 9.384316 1.448414 0.000000 2.184113 3.505937 2.160266 2.939866 3.462906 1.098635 4.316971 3.970417 4.571861 2.757373 4.644776 3.203240 5.461571 4.238943 4.957689 4.596170 5.558313 0.000000 3.486770 2.173362 3.510413 4.502409 2.200181 3.968770 4.235209 1.097557 2.936215 4.779763 2.677810 5.914384 5.531877 4.930042 4.119478 6.843723 6.679478 5.067392 0.000000 3.441050 2.278396 5.144358 3.419683 4.448113 4.723618 2.241126 3.026502 1.091417 6.664226 5.445488 4.700007 3.026867 7.320661 6.826866 5.067293 4.381349 5.621275 2.958913 0.000000 4.210700 4.926159 2.183175 5.388344 3.330621 2.860636 6.530755 4.576390 6.309893 1.113972 3.718839 5.894071 7.839488 2.137119 3.255770 7.278825 8.143253 2.785656 5.471099 7.175541 0.000000 4.210463 4.926439 2.183204 5.387924 3.331280 2.860085 6.530654 4.577031 6.310140 1.113941 3.719716 5.893286 7.839294 2.137250 3.256397 7.278083 8.142780 2.784463 5.471942 7.175973 1.753050 0.000000 4.877258 4.053742 3.480733 6.201080 2.165576 4.627203 6.345054 2.669684 5.197783 4.025050 1.097420 7.487171 7.734723 3.431442 2.196809 8.638837 8.744733 5.596978 2.409160 5.361291 4.791961 4.792975 0.000000 2.945789 4.307813 4.607353 2.197627 5.559791 3.216988 3.520686 5.420263 4.556910 5.461673 6.922145 1.096530 3.993029 6.925566 7.512480 2.168233 3.474659 2.708507 6.421619 5.610668 5.404066 5.402987 7.701349 0.000000 4.557344 4.282185 6.925230 3.522089 6.743836 5.963126 2.203865 5.522454 2.924293 8.402356 7.977733 3.992763 1.096155 9.414231 9.232586 3.474455 2.168313 6.454077 5.780835 2.949206 8.719547 8.719508 8.109221 5.089110 0.000000 6.005890 6.284963 3.555401 7.355296 3.983921 4.768353 8.293304 5.435743 7.745398 2.237215 3.449243 8.072293 9.697101 1.097998 2.149089 9.464862 10.196971 4.966756 6.005752 8.416439 2.547154 2.546893 4.337301 7.675020 10.462480 0.000000 6.218724 5.898937 4.002692 7.642936 3.467093 5.399944 8.176075 4.663418 7.254078 3.527265 2.196378 8.701031 9.614793 2.148524 1.095581 10.012336 10.419477 6.043758 4.779934 7.630413 4.162451 4.163046 2.510416 8.608060 10.163908 2.478116 0.000000 4.754230 5.741932 6.884258 3.436992 7.588283 5.493631 3.944941 7.074363 5.332721 7.897369 8.993395 2.165672 3.451558 9.323728 9.774301 1.096263 2.196988 5.172580 7.902571 6.156791 7.862294 7.861379 9.619318 2.499423 4.357205 10.127821 10.862065 0.000000 5.343755 5.733922 7.781149 3.942283 8.047574 6.525342 3.444749 7.114632 4.738159 9.078614 9.414794 3.454448 2.161565 10.341142 10.474749 2.195357 1.096396 6.605161 7.657288 5.169917 9.211006 9.210513 9.784288 4.355726 2.502701 11.289043 11.505235 2.500139 0.000000 C17H12 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 0 204.18189999999993 AuxInfo=1/0/N:15,14,17,16,11,10,13,12,8,9,6,5,3,7,2,4,1/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:29C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;;s1;s3;s1s3;s4;s2s5;s2s7;s3;s5;s4;s7;s10;s11s14;s12;s13s16;s6;s8;s9;s10;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.5333383 0.2574233 0.2207166 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8001 NPrTT= 41434 LenC2= 7225 LenP2D= 24441. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 2.48D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 190 190 190 190 190 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -653.813407343472 -653.887755594777 -0.074348251305 -653.699516781527 0.188238813250 -653.605337544859 0.094179236668 -653.605455810688 -0.000118265830 -653.083835233091 0.521620577598 -653.687806821537 -0.603971588446 -653.508496832768 0.179309988768 -654.013930388999 -0.505433556231 -654.006608358363 0.007322030636 -654.053557172874 -0.046948814510 -654.053018873846 0.000538299028 -654.065127959443 -0.012109085597 -654.064817116913 0.000310842529 -654.065691115086 -0.000873998172 -654.065708332770 -0.000017217684 -654.065711941071 -0.000003608301 -654.065712209645 -0.000000268575 -654.065712439464 -0.000000229818 -654.065712452444 -0.000000012980 -654.065712452739 -0.000000000295 -654.065712452772 -0.000000000033 -654.065712452793 -0.000000000021 -654.065712452795 -0.000000000003 -654.065712453 24 6.506041900197e+02 -3.561842426607e+03 1.235202253058e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=182739574. IVT= 134164 IEndB= 134164 NGot= 939524096 MDV= 760491863 LenX= 760491863 LenY= 760453786 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= 18915 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 939523608 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=182614099. 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 8.68D-15 1.11D-09 XBig12= 7.52D+04 2.68D+02. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 8.68D-15 1.11D-09 XBig12= 2.02D+04 3.12D+01. 87 vectors produced by pass 2 Test12= 8.68D-15 1.11D-09 XBig12= 9.05D+01 8.68D-01. 87 vectors produced by pass 3 Test12= 8.68D-15 1.11D-09 XBig12= 2.95D-02 1.86D-02. 72 vectors produced by pass 4 Test12= 8.68D-15 1.11D-09 XBig12= 3.34D-06 1.50D-04. 14 vectors produced by pass 5 Test12= 8.68D-15 1.11D-09 XBig12= 2.63D-10 1.55D-06. 2 vectors produced by pass 6 Test12= 8.68D-15 1.11D-09 XBig12= 1.17D-14 7.69D-09. InvSVY: IOpt=1 It= 1 EMax= 5.68D-14 Solved reduced A of dimension 436 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 263.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 522.739 13.374 195.424 0.011 0.008 72.466 4103.857 660.991 646.465 0.107 0.050 112.201 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1864.200S 2018-02-20T13:45:16.000+01:00 -9.93409 -9.93180 -9.92759 -9.92435 -9.92017 -9.91913 -9.90819 -9.90746 -9.90007 -9.89817 -9.89781 -9.89655 -9.89566 -9.89556 -9.89418 -9.89247 -9.88386 -0.80339 -0.78284 -0.74523 -0.71418 -0.71103 -0.67738 -0.66040 -0.64449 -0.60355 -0.58449 -0.55707 -0.53538 -0.51446 -0.50380 -0.46575 -0.46299 -0.44606 -0.42167 -0.41467 -0.40030 -0.39965 -0.38848 -0.38243 -0.37228 -0.36290 -0.35085 -0.34835 -0.34791 -0.32737 -0.31713 -0.30732 -0.30507 -0.28859 -0.28177 -0.27770 -0.25676 -0.24391 -0.21854 -0.19400 -0.14090 -0.13081 -0.05503 -0.02499 -0.01125 0.01671 0.04618 0.08486 0.09570 0.10083 0.10438 0.10556 0.11373 0.11450 0.12882 0.13632 0.13819 0.13821 0.15282 0.15823 0.16598 0.17584 0.19717 0.19957 0.21024 0.21292 0.21947 0.22064 0.23398 0.24617 0.25565 0.25588 0.27295 0.27757 0.27910 0.29099 0.29300 0.30170 0.30702 0.31594 0.32891 0.33077 0.33481 0.33846 0.34458 0.34964 0.35998 0.36085 0.36867 0.37250 0.37522 0.37898 0.38864 0.39076 0.39652 0.40398 0.40472 0.40901 0.41934 0.42347 0.42449 0.43318 0.43955 0.44610 0.45031 0.46816 0.47505 0.48983 0.49606 0.51436 0.52159 0.53218 0.55776 0.55818 0.56418 0.57458 0.58205 0.59063 0.61152 0.61918 0.64123 0.65482 0.67414 0.69024 0.69769 0.72504 0.74320 0.77361 0.78366 0.81473 0.82689 0.86455 0.88564 0.91267 0.92536 0.93780 0.94675 0.95073 0.97670 1.00909 1.01471 1.01894 1.03364 1.04791 1.05787 1.08249 1.13218 1.15493 1.17519 1.18700 1.20102 1.20759 1.21930 1.24957 1.30452 1.32270 1.34684 1.39583 1.41369 1.46518 1.47035 22.26339 22.43373 22.47637 22.52432 22.57707 22.58217 22.61478 22.62177 22.66686 22.67113 22.68971 22.73046 22.75090 22.76314 22.78142 22.79422 22.83959 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 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 0.152490 0.396780 0.354166 0.159435 0.369401 -0.554988 0.369886 -0.674754 -0.694064 -0.590601 -0.415787 -0.395240 -0.443345 -0.180577 -0.233156 -0.245171 -0.234142 0.240479 0.254026 0.260214 0.239421 0.239412 0.247988 0.235074 0.243923 0.223798 0.234682 0.220767 0.219883 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 C C C C C C C C C C C C C C C C C 0.152490 0.396780 0.354166 0.159435 0.369401 -0.314509 0.369886 -0.420728 -0.433850 -0.111768 -0.167799 -0.160166 -0.199423 0.043221 0.001526 -0.024404 -0.014258 0.00000 -1.48772679e+00 -2.12985382e-01 6.71319299e-05 5.22738689e+02 1.33735366e+01 1.95423719e+02 1.12012144e-02 8.01102537e-03 7.24658550e+01 -0.0008 -0.0001 0.0007 4.5410 5.1216 5.9499 50.1673 86.2453 118.0630 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 50.0649 86.2337 118.0620 149.7846 198.3275 226.5895 304.3431 313.6843 344.3047 351.4963 416.6042 450.7910 474.4003 486.5426 528.0188 535.7101 544.0945 579.4972 604.2070 657.6146 696.2985 707.3711 724.2495 726.9372 741.2640 763.9555 777.9825 793.3700 847.7594 858.7658 866.2182 877.7438 900.7682 931.5413 942.3688 949.5227 951.2184 954.9579 976.7598 985.9399 988.8626 1053.1197 1108.7465 1138.2891 1160.1187 1165.6125 1174.5011 1176.7625 1196.1265 1207.6475 1233.0162 1265.5659 1303.5895 1325.5065 1339.4856 1361.5629 1372.5923 1390.9310 1419.8414 1422.4539 1445.2055 1488.7019 1498.0041 1521.6289 1537.9968 1566.4338 1591.9223 1611.8229 1630.1931 2912.7840 2932.6575 3101.5334 3115.5329 3117.3038 3119.3863 3122.7675 3126.3740 3139.1430 3154.5055 3156.4975 3187.5417 3.5725 3.3143 3.7113 4.8784 3.6632 3.4436 5.2004 3.5750 5.6167 4.4157 2.6206 2.6836 5.1433 2.5269 5.5790 6.4272 3.1628 6.0329 6.7064 2.6990 5.7645 1.3022 1.5885 4.9786 1.7035 5.1463 2.9695 1.7267 4.0171 1.6837 1.6236 5.6029 1.4705 1.6724 2.3844 1.6705 1.3969 4.8409 1.3245 1.3774 2.2537 2.4023 2.0474 1.4153 1.2224 1.6489 1.0958 1.1903 2.1877 2.0131 1.4948 1.9472 2.1277 1.9179 2.0841 4.1670 2.5180 1.6990 2.1014 1.1725 4.5323 4.7978 5.3539 5.5351 6.2653 6.5546 5.4577 6.4130 7.2231 1.0599 1.0958 1.0910 1.0847 1.0859 1.0911 1.0879 1.0909 1.0958 1.0994 1.1000 1.0960 0.0053 0.0145 0.0305 0.0645 0.0849 0.1042 0.2838 0.2073 0.3923 0.3214 0.2680 0.3213 0.6820 0.3524 0.9164 1.0868 0.5517 1.1937 1.4425 0.6877 1.6466 0.3839 0.4909 1.5501 0.5515 1.7696 1.0589 0.6404 1.7010 0.7316 0.7177 2.5433 0.7030 0.8551 1.2476 0.8874 0.7447 2.6010 0.7445 0.7889 1.2984 1.5697 1.4829 1.0804 0.9693 1.3200 0.8906 0.9711 1.8442 1.7298 1.3390 1.8375 2.1303 1.9854 2.2031 4.5515 2.7950 1.9367 2.4960 1.3978 5.5773 6.2648 7.0785 7.5508 8.7318 9.4759 8.1489 9.8163 11.3098 5.2982 5.5527 6.1832 6.2034 6.2174 6.2555 6.2504 6.2825 6.3619 6.4458 6.4572 6.5610 0.1867 2.7877 1.6957 1.8866 1.6358 0.0316 0.7483 0.3555 0.3666 1.1777 22.1438 7.8267 1.9560 1.8361 13.8081 24.4962 0.0079 35.6096 5.2748 13.3166 0.6637 25.3049 9.5359 1.2164 66.5934 22.7166 0.3926 63.7780 0.4063 0.7227 1.2363 3.3501 18.2239 37.9348 65.4704 2.6298 2.2254 6.8256 0.0431 0.6287 5.0520 4.0823 21.6168 73.1154 0.2870 0.1460 1.5473 23.7746 32.8235 3.6868 1.0867 2.0333 1.2870 28.6659 27.8232 39.1989 7.3826 21.1874 0.9617 40.2522 12.0507 74.4432 72.5134 8.3961 5.4474 59.8382 122.2075 3.9353 13.0103 32.3753 13.0261 15.9366 4.0873 3.4410 5.4661 0.0655 29.5372 43.4886 69.8739 72.3429 4.0188 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 0.00 0.00 0.10 0.00 0.00 0.11 0.00 0.00 0.11 0.00 0.00 0.04 0.00 0.00 0.06 0.00 0.00 0.11 0.00 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