Gaussian 09 GINC-KIMIK2075 CBGUSER 000191079 EM64L-G09RevD.01 23-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 208.17059999999992 0 1 AuxInfo=1/0/N:17,16,13,15,11,14,12,10,6,9,3,7,5,4,8,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1/rA:27O1C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s2;s2;s2;s3;s5;s1s4s6;s7;s4s9;s3;s5;s11s12;s7;s9;s14;s15s16;s6;s6;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3907.inp" -scrdir="/scratch/" chk=000191079.chk nprocshared=4 mem=3GB #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 000191079 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 16 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 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 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 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 1 2 2 2 3 3 4 4 5 5 6 6 6 7 7 9 9 10 11 11 12 12 13 14 14 15 15 16 16 17 8 3 4 5 6 11 8 10 7 12 8 18 19 9 14 10 15 20 13 21 13 22 23 16 24 17 25 17 26 27 1.2025 1.428 1.4449 1.3939 1.5031 1.3743 1.4985 1.3541 1.4579 1.4239 1.5448 1.1064 1.1064 1.4234 1.418 1.4562 1.42 1.0906 1.4243 1.0864 1.3844 1.0885 1.0906 1.3824 1.0901 1.3819 1.0903 1.4131 1.0896 1.0892 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 2 2 6 2 2 8 2 2 7 3 3 3 8 8 18 5 5 9 1 1 4 7 7 10 4 4 9 3 3 13 5 5 13 11 11 12 7 7 16 9 9 17 14 14 17 15 15 16 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 4 5 5 6 11 11 8 10 10 7 12 12 8 18 19 18 19 19 9 14 14 4 6 6 10 15 15 9 20 20 13 21 21 13 22 22 12 23 23 16 24 24 17 25 25 17 26 26 16 27 27 112.2084 123.8247 123.9669 108.5164 118.9072 132.5764 106.7698 119.9737 133.2565 116.4036 116.1877 127.4087 105.089 112.6031 112.6062 110.4494 110.4513 105.7316 119.3959 121.5474 119.0567 127.6631 124.9205 107.4165 121.5091 119.1247 119.3662 118.7508 122.2521 118.9971 118.2593 122.0342 119.7066 120.3435 119.3303 120.3262 122.4778 117.9251 119.5971 120.716 119.1002 120.1838 120.7174 119.0793 120.2033 120.2811 120.4231 119.2958 120.1041 120.5236 119.3723 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 5 3 3 5 5 3 3 4 4 2 2 2 11 11 11 2 2 6 6 2 2 10 10 2 2 8 8 2 2 12 12 2 2 7 7 3 3 18 18 19 19 5 5 14 14 5 5 9 9 7 7 15 15 7 7 10 10 3 3 21 21 5 5 22 22 7 7 24 24 9 9 25 25 14 14 26 26 2 2 2 2 2 2 2 2 2 2 2 2 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 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 11 11 11 11 8 8 8 8 10 10 10 10 7 7 7 7 12 12 12 12 8 8 8 8 8 8 9 9 9 9 14 14 14 14 10 10 10 10 15 15 15 15 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 17 17 17 17 6 11 6 11 8 10 8 10 7 12 7 12 8 18 19 8 18 19 13 21 13 21 1 6 1 6 9 20 9 20 9 14 9 14 13 22 13 22 1 4 1 4 1 4 10 15 10 15 16 24 16 24 4 20 4 20 17 25 17 25 12 23 12 23 11 23 11 23 17 26 17 26 16 27 16 27 15 27 15 27 0.0026 -179.9989 -179.9966 0.0019 0.004 -179.9965 -179.9968 0.0027 179.9976 -0.002 -0.0015 179.9989 -0.0078 120.2711 -120.2908 179.994 -59.7271 59.7111 -0.0005 179.9999 179.9975 -0.0021 -179.996 -0.0087 0.0045 179.9918 -0.0015 -180.0 179.9979 -0.0006 -0.0006 179.9998 179.9988 -0.0007 0.0008 180.0 -179.9987 0.0005 179.9979 0.0101 58.3043 -121.6835 -58.3038 121.7084 0.0017 -179.9987 -179.9987 0.0008 179.999 -0.0009 -0.0005 179.9996 -0.0006 179.9979 179.9999 -0.0016 -0.0005 179.9994 179.999 -0.001 -0.0006 -179.9998 179.999 -0.0002 0.0005 179.9997 -179.9987 0.0005 0.0 180.0 179.9999 -0.0001 -0.0001 179.9997 180.0 -0.0003 0.0003 -179.9994 -179.9997 0.0006 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 162 162 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 27 27 27 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= 7503 NPrTT= 39168 LenC2= 6939 LenP2D= 23921. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 1.68D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00450 0.00687 0.01407 0.01494 0.01583 0.01646 0.01681 0.01729 0.01745 0.01902 0.01943 0.01982 0.01999 0.02010 0.02053 0.02083 0.02092 0.02114 0.02142 0.02168 0.02212 0.02235 0.04714 0.06852 0.08673 0.09517 0.14221 0.16000 0.16000 0.16000 0.16000 0.16003 0.16013 0.16031 0.22002 0.22073 0.22232 0.23434 0.23561 0.23775 0.24509 0.24595 0.24973 0.25000 0.25158 0.27426 0.28097 0.31928 0.32982 0.32987 0.34028 0.34749 0.34759 0.34784 0.34831 0.34860 0.34912 0.35011 0.35250 0.35840 0.37130 0.38008 0.38981 0.39639 0.40203 0.41514 0.42008 0.43391 0.44540 0.46858 0.47107 0.48681 0.49629 0.52277 0.86922 RFO step: Lambda=-7.59458147D-07. 1 2 3 0.00088952 0.00000233 0.00000000 0.00000283 0.00000192 0.00000192 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 2.37842 2.69195 2.71503 2.68267 2.87513 2.64227 2.82536 2.61840 2.76736 2.70326 2.94965 2.09094 2.09094 2.74993 2.69586 2.73666 2.70579 2.07109 2.70771 2.07018 2.66023 2.06928 2.07111 2.64982 2.06897 2.64380 2.07164 2.69310 2.07025 2.06943 1.95512 2.17043 2.15764 1.90019 2.06839 2.31461 1.88284 2.09858 2.30176 2.03654 2.02575 2.22090 1.81826 1.98053 1.98055 1.91141 1.91154 1.86091 2.08048 2.13813 2.06458 2.22556 2.18925 1.86837 2.11575 2.07809 2.08935 2.07739 2.11626 2.08954 2.06893 2.12352 2.09073 2.09767 2.10921 2.07630 2.13520 2.07181 2.07618 2.11822 2.08517 2.07979 2.11570 2.06920 2.09828 2.10059 2.09294 2.08966 2.08919 2.10094 2.09306 -0.00006 -3.14155 3.14142 -0.00006 -0.00030 3.14137 3.14141 -0.00011 -3.14144 0.00011 0.00003 3.14158 0.00037 2.07796 -2.07739 -3.14135 -1.06376 1.06407 -0.00003 3.14155 -3.14148 0.00010 3.14044 0.00052 -0.00124 -3.14116 0.00012 3.14158 -3.14138 0.00008 0.00005 3.14159 -3.14150 0.00004 -0.00007 3.14157 3.14148 -0.00006 -3.14050 -0.00054 1.01862 -2.12460 -1.01635 2.12362 -0.00004 3.14157 -3.14159 0.00002 -3.14156 0.00003 -0.00002 3.14157 -0.00004 -3.14151 3.14153 0.00006 -0.00002 3.14158 -3.14159 0.00001 0.00007 -3.14158 -3.14152 0.00002 -0.00001 -3.14155 3.14153 -0.00001 0.00001 -3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 -0.00007 0.00005 0.00021 -0.00014 0.00011 -0.00006 -0.00023 -0.00011 0.00000 -0.00003 -0.00014 0.00000 -0.00001 -0.00003 -0.00010 -0.00004 -0.00011 0.00001 -0.00005 -0.00003 -0.00005 0.00000 -0.00001 -0.00003 0.00002 -0.00003 0.00000 -0.00003 -0.00003 -0.00002 -0.00005 0.00004 0.00001 -0.00005 -0.00001 0.00007 -0.00001 -0.00004 0.00005 -0.00004 -0.00004 0.00007 0.00001 -0.00004 -0.00003 0.00006 0.00002 -0.00001 0.00005 -0.00008 0.00003 0.00007 -0.00018 0.00011 -0.00002 -0.00002 0.00004 0.00003 -0.00010 0.00007 -0.00003 -0.00003 0.00005 0.00002 -0.00002 0.00000 0.00002 0.00003 -0.00005 0.00000 -0.00003 0.00003 0.00001 0.00000 -0.00001 -0.00003 -0.00002 0.00005 0.00002 -0.00004 0.00003 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00004 -0.00003 -0.00001 0.00004 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00003 0.00003 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00003 -0.00001 0.00004 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00031 -0.00009 -0.00004 0.00007 0.00006 0.00001 -0.00045 0.00004 -0.00011 -0.00011 -0.00003 -0.00005 -0.00005 0.00017 -0.00011 -0.00014 -0.00002 -0.00004 -0.00013 -0.00005 0.00005 -0.00003 -0.00002 -0.00001 -0.00002 -0.00004 -0.00002 -0.00012 -0.00002 -0.00003 -0.00001 0.00003 -0.00002 -0.00003 0.00001 0.00002 0.00003 0.00005 -0.00007 -0.00001 -0.00006 0.00008 -0.00011 -0.00003 -0.00003 0.00001 0.00001 0.00015 0.00001 0.00004 -0.00006 0.00000 -0.00012 0.00012 0.00000 -0.00008 0.00009 -0.00002 -0.00027 0.00029 -0.00003 -0.00006 0.00009 0.00003 0.00013 -0.00015 0.00003 0.00009 -0.00012 0.00008 0.00003 -0.00011 0.00009 -0.00005 -0.00004 -0.00001 -0.00007 0.00007 -0.00003 -0.00003 0.00005 0.00000 0.00000 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0.00003 -0.00037 -0.00041 0.00081 0.00019 -0.00017 0.00021 -0.00033 0.00013 0.00032 -0.00065 0.00034 -0.00011 -0.00006 0.00017 0.00013 -0.00056 0.00043 -0.00009 -0.00018 0.00027 0.00007 -0.00014 0.00007 0.00007 0.00023 -0.00030 -0.00002 -0.00019 0.00021 -0.00001 0.00002 -0.00001 -0.00013 -0.00015 0.00028 0.00008 -0.00026 0.00017 0.00036 -0.00023 0.00094 0.00034 0.00157 0.00118 0.00100 0.00062 -0.00080 -0.00061 -0.00017 0.00003 -0.00203 -0.00122 -0.00206 -0.00132 -0.00051 -0.00135 0.00015 0.00020 -0.00061 -0.00056 0.00625 -0.00279 0.00670 -0.00234 -0.00061 0.00005 -0.00110 -0.00045 -0.00025 0.00001 -0.00047 -0.00021 0.00038 0.00012 0.00060 0.00034 -0.00590 0.00291 -0.00590 0.00290 -0.00626 0.00254 0.00024 0.00012 -0.00001 -0.00013 -0.00015 -0.00015 0.00011 0.00011 0.00020 -0.00045 0.00032 -0.00032 0.00009 0.00007 -0.00003 -0.00005 -0.00036 -0.00005 -0.00041 -0.00010 0.00008 -0.00023 0.00034 0.00003 -0.00004 -0.00002 -0.00004 -0.00002 -0.00002 -0.00003 0.00000 -0.00001 -0.00001 0.00000 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-0.00021 0.00038 0.00012 0.00059 0.00034 -0.00582 0.00287 -0.00572 0.00296 -0.00629 0.00240 0.00024 0.00012 -0.00001 -0.00013 -0.00015 -0.00015 0.00011 0.00011 0.00020 -0.00044 0.00032 -0.00032 0.00009 0.00007 -0.00003 -0.00005 -0.00035 -0.00005 -0.00040 -0.00010 0.00008 -0.00022 0.00033 0.00003 -0.00004 -0.00002 -0.00004 -0.00002 -0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00002 -0.00002 2.37864 2.69205 2.71558 2.68245 2.87556 2.64218 2.82430 2.61825 2.76727 2.70310 2.94910 2.09090 2.09086 2.75001 2.69554 2.73643 2.70551 2.07111 2.70749 2.07008 2.66018 2.06927 2.07107 2.64978 2.06902 2.64373 2.07164 2.69296 2.07016 2.06935 1.95496 2.17058 2.15764 1.89998 2.06836 2.31485 1.88282 2.09850 2.30187 2.03640 2.02556 2.22122 1.81818 1.98013 1.98011 1.91222 1.91174 1.86090 2.08070 2.13784 2.06465 2.22587 2.18846 1.86883 2.11564 2.07795 2.08960 2.07750 2.11543 2.09026 2.06881 2.12328 2.09109 2.09777 2.10920 2.07621 2.13529 2.07213 2.07576 2.11829 2.08501 2.07989 2.11578 2.06917 2.09824 2.10045 2.09272 2.09001 2.08925 2.10065 2.09328 0.00030 3.14141 -3.14084 0.00028 0.00125 -3.14065 -3.14079 0.00049 3.14095 -0.00049 -0.00013 -3.14157 -0.00163 2.07669 -2.07935 3.14053 -1.06433 1.06281 0.00012 -3.14143 3.14110 -0.00045 -3.13657 -0.00223 0.00538 3.13972 -0.00049 -3.14156 3.14071 -0.00036 -0.00020 -3.14158 3.14122 -0.00017 0.00030 -3.14150 -3.14111 0.00027 3.13686 0.00233 1.01290 -2.12164 -1.02263 2.12602 0.00019 -3.14150 3.14159 -0.00011 3.14147 -0.00012 0.00009 -3.14151 0.00015 3.14123 -3.14134 -0.00026 0.00007 -3.14153 3.14157 -0.00004 -0.00029 3.14155 3.14127 -0.00008 0.00006 3.14141 -3.14132 0.00003 -0.00003 3.14157 3.14156 -0.00002 -0.00002 3.14157 3.14159 -0.00001 -0.00001 3.14159 3.14158 -0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000227 0.000047 0.005887 0.000890 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.356948e-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 1 2 2 2 3 3 4 4 5 5 6 6 6 7 7 9 9 10 11 11 12 12 13 14 14 15 15 16 16 17 8 3 4 5 6 11 8 10 7 12 8 18 19 9 14 10 15 20 13 21 13 22 23 16 24 17 25 17 26 27 1.2586 1.4245 1.4367 1.4196 1.5215 1.3982 1.4951 1.3856 1.4644 1.4305 1.5609 1.1065 1.1065 1.4552 1.4266 1.4482 1.4318 1.096 1.4329 1.0955 1.4077 1.095 1.096 1.4022 1.0949 1.399 1.0963 1.4251 1.0955 1.0951 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-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 = -0.0001|-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|-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 3 3 4 2 2 6 2 2 8 2 2 7 3 3 3 8 8 18 5 5 9 1 1 4 7 7 10 4 4 9 3 3 13 5 5 13 11 11 12 7 7 16 9 9 17 14 14 17 15 15 16 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 4 5 5 6 11 11 8 10 10 7 12 12 8 18 19 18 19 19 9 14 14 4 6 6 10 15 15 9 20 20 13 21 21 13 22 22 12 23 23 16 24 24 17 25 25 17 26 26 16 27 27 112.02 124.3565 123.6234 108.8726 118.51 132.6174 107.879 120.24 131.881 116.6849 116.0667 127.2483 104.1786 113.4761 113.4774 109.5155 109.5229 106.6225 119.2025 122.5059 118.2916 127.5154 125.4348 107.0498 121.2237 119.0656 119.7107 119.0254 121.2526 119.722 118.541 121.6689 119.79 120.1878 120.8491 118.9631 122.3378 118.7058 118.9564 121.3653 119.4713 119.1634 121.2209 118.5565 120.2226 120.3548 119.9167 119.7286 119.7018 120.3748 119.9234 -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|-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 = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-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 4 4 5 5 3 3 5 5 3 3 4 4 2 2 2 11 11 11 2 2 6 6 2 2 10 10 2 2 8 8 2 2 12 12 2 2 7 7 3 3 18 18 19 19 5 5 14 14 5 5 9 9 7 7 15 15 7 7 10 10 3 3 21 21 5 5 22 22 7 7 24 24 9 9 25 25 14 14 26 2 2 2 2 2 2 2 2 2 2 2 2 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 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 11 11 11 11 8 8 8 8 10 10 10 10 7 7 7 7 12 12 12 12 8 8 8 8 8 8 9 9 9 9 14 14 14 14 10 10 10 10 15 15 15 15 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 17 17 17 6 11 6 11 8 10 8 10 7 12 7 12 8 18 19 8 18 19 13 21 13 21 1 6 1 6 9 20 9 20 9 14 9 14 13 22 13 22 1 4 1 4 1 4 10 15 10 15 16 24 16 24 4 20 4 20 17 25 17 25 12 23 12 23 11 23 11 23 17 26 17 26 16 27 16 27 15 27 15 -0.0036 180.0027 -180.0099 -0.0036 -0.0169 -180.0128 -180.0107 -0.0066 180.0086 0.0065 0.0016 -180.0005 0.0214 119.0586 -119.0256 180.0138 -60.9489 60.9668 -0.0018 -180.0022 180.0063 0.0059 -180.0662 0.0297 -0.071 180.0249 0.0067 -180.0005 180.012 0.0047 0.0027 -180.0 180.0051 0.0023 -0.0042 -180.0013 -180.0065 -0.0037 180.0625 -0.0309 58.3627 -121.7306 -58.2323 121.6743 -0.0024 -180.0012 180.0002 0.0014 180.0016 0.0017 -0.0011 -180.001 -0.0024 180.0047 -180.0036 0.0035 -0.001 -180.0007 180.0002 0.0005 0.0039 180.0006 180.0044 0.001 -0.0008 180.0025 -180.0036 -0.0003 0.0004 180.0003 180.0003 0.0002 0.0003 180.0003 180.0 0.0 0.0001 180.0 180.0002 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 208.17059999999992 AuxInfo=1/0/N:17,16,13,15,11,14,12,10,6,9,3,7,5,4,8,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1/rA:27O1C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s2;s2;s2;s3;s5;s1s4s6;s7;s4s9;s3;s5;s11s12;s7;s9;s14;s15s16;s6;s6;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.532299 0.000000 3.581622 1.428036 0.000000 2.427672 1.444867 2.384681 0.000000 4.837627 1.393890 2.489635 2.506203 0.000000 2.441169 2.379456 1.503068 2.453064 3.723218 0.000000 5.266247 2.424022 3.776281 2.851514 1.457928 4.771561 0.000000 1.202542 2.362716 2.419603 1.498470 3.710321 1.544793 4.316223 0.000000 4.582827 2.776449 4.196942 2.418831 2.487724 4.782018 1.423388 3.886123 0.000000 3.161316 2.424041 3.647855 1.354054 2.900190 3.794336 2.512574 2.619103 1.456180 0.000000 4.920119 2.413543 1.374262 3.662888 2.868611 2.634934 4.320281 3.782160 5.089446 4.822821 0.000000 5.910145 2.392075 2.818656 3.759897 1.423851 4.294750 2.583617 4.721133 3.840847 4.315983 2.462250 0.000000 5.927278 2.738922 2.402235 4.177505 2.436262 3.869587 3.819561 4.732317 4.915633 5.065583 1.424309 1.384363 0.000000 6.676673 3.739949 4.991858 4.268256 2.509915 6.117206 1.418025 5.733472 2.448959 3.796105 5.277813 3.065808 4.445588 0.000000 5.598121 4.196480 5.616073 3.706844 3.783301 6.134734 2.451543 5.093265 1.420033 2.482948 6.490430 5.031708 6.215585 2.803233 0.000000 7.377050 4.857429 6.199463 5.079397 3.774068 7.188558 2.433990 6.577858 2.815979 4.271905 6.607954 4.447437 5.825369 1.382383 2.421802 0.000000 6.911026 5.043102 6.464157 4.853366 4.277038 7.197180 2.819217 6.307813 2.435308 3.755345 7.132527 5.273937 6.592386 2.424404 1.381861 1.413071 0.000000 2.799259 3.153492 2.182142 3.215555 4.434788 1.106424 5.503148 2.192003 5.515042 4.505985 3.032163 4.894274 4.331422 6.824749 6.845037 7.902058 7.911968 0.000000 2.799278 3.153638 2.182167 3.215732 4.434957 1.106407 5.503375 2.192015 5.515302 4.506222 3.032119 4.894386 4.331448 6.824979 6.845324 7.902321 7.912257 1.764122 0.000000 3.087093 3.433711 4.529047 2.144500 3.990309 4.382333 3.484782 2.967702 2.202158 1.090575 5.783907 5.406524 6.126295 4.650087 2.696190 4.881742 4.074993 5.019910 5.020142 0.000000 5.403731 3.418737 2.157045 4.541230 3.954454 2.973283 5.406719 4.369793 6.146732 5.779117 1.086438 3.432380 2.177769 6.342497 7.555361 7.683017 8.218382 3.125322 3.125179 6.685098 0.000000 6.916603 3.384525 3.906933 4.665573 2.174966 5.381710 2.850402 5.742694 4.252225 5.011051 3.444938 1.088475 2.150097 2.791800 5.235755 4.126312 5.188915 5.967657 5.967784 6.088467 4.322066 0.000000 6.949405 3.829507 3.378252 5.267146 3.423685 4.776986 4.719544 5.765317 5.910015 6.142404 2.161714 2.144120 1.090606 5.128367 7.157932 6.504394 7.408751 5.138013 5.138007 7.209097 2.473532 2.472622 0.000000 7.347344 4.102571 5.157487 4.920561 2.726438 6.449420 2.168560 6.310652 3.434023 4.676196 5.153870 2.731180 4.083967 1.090095 3.893328 2.148158 3.414981 7.122447 7.122647 5.608476 6.158824 2.100809 4.566977 0.000000 5.515552 4.822450 6.192644 4.029333 4.655048 6.476816 3.436256 5.241960 2.170332 2.682748 7.204781 5.979003 7.085809 3.893568 1.090336 3.413406 2.148096 7.154817 7.155113 2.434282 8.238327 6.267761 8.072800 4.983663 0.000000 8.463395 5.837196 7.131363 6.149035 4.657796 8.195930 3.424517 7.646476 3.905524 5.361314 7.412555 5.109028 6.490610 2.150299 3.401527 1.089630 2.165847 8.899270 8.899531 5.949697 8.466770 4.582565 7.043203 2.482226 4.303820 0.000000 7.741239 6.106540 7.531774 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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 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 1 O 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 1.13244 0.85921 0.97533 0.83060 1.33079 1.11633 0.96197 0.39984 0.19985 0.33210 1.17428 0.81358 0.74874 0.51456 0.93649 0.92697 0.77522 -0.01352 0.07053 0.23000 1.17434 0.81376 0.75703 0.36685 0.91032 0.93503 0.76347 -0.19576 -0.12028 0.19745 1.17429 0.81365 0.75133 0.43394 0.93228 0.91815 0.78589 -0.01646 -0.24199 0.22931 1.17428 0.81371 0.75413 0.41481 0.92351 0.93326 0.77804 -0.20286 -0.15083 0.20554 1.17418 0.81412 0.72111 0.67809 0.91365 0.86643 0.93460 0.16668 0.13160 0.26072 1.17431 0.81371 0.75363 0.45383 0.92554 0.92254 0.77177 -0.07229 -0.18557 0.21248 1.17458 0.81366 0.79193 0.33012 0.92122 0.88740 0.68042 0.18166 0.10265 0.15778 1.17432 0.81376 0.75403 0.43947 0.92700 0.91877 0.77461 -0.06932 -0.39672 0.21076 1.17435 0.81387 0.75139 0.60019 0.93144 0.95451 0.73793 0.27928 0.22293 0.21822 1.17432 0.81403 0.74829 0.57273 0.94110 0.92855 0.77068 0.21397 0.04219 0.23779 1.17432 0.81400 0.74969 0.54141 0.94009 0.92380 0.77242 0.14754 0.10261 0.24533 1.17439 0.81409 0.75527 0.51152 0.92128 0.94135 0.75381 -0.03317 0.14978 0.24419 1.17433 0.81397 0.75146 0.53632 0.92659 0.94689 0.76314 0.03348 0.18829 0.24126 1.17435 0.81395 0.75358 0.55398 0.92489 0.95066 0.75435 0.08103 0.20850 0.24355 1.17438 0.81407 0.75523 0.52855 0.94479 0.92664 0.74918 0.09811 0.02539 0.23847 1.17437 0.81410 0.75447 0.52650 0.94834 0.92091 0.75630 0.12689 -0.01588 0.23915 0.50356 0.23734 0.50357 0.23734 0.51463 0.21074 0.51967 0.22592 0.52079 0.24794 0.51851 0.25407 0.52029 0.24523 0.51889 0.22694 0.51849 0.24576 0.51853 0.24503 1.6609 3.1351 -0.0001 3.5478 -83.1140 -97.4809 -101.4534 -10.1656 -0.0002 -0.0001 10.9021 -3.4648 -7.4373 -10.1656 -0.0002 -0.0001 21.4686 54.8694 -0.0350 44.4597 27.0303 -0.0124 -11.5686 -8.5128 -0.0207 -0.0084 -2909.9037 -1683.9004 -116.6472 -92.9905 0.0587 -173.0794 0.0809 0.0603 0.0791 -846.9034 -602.8411 -321.1037 0.0282 0.0456 14.6918 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 0 208.17059999999992 AuxInfo=1/0/N:17,16,13,15,11,14,12,10,6,9,3,7,5,4,8,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1/rA:27O1C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s2;s2;s2;s3;s5;s1s4s6;s7;s4s9;s3;s5;s11s12;s7;s9;s14;s15s16;s6;s6;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.591763 0.000000 3.653212 1.424520 0.000000 2.472118 1.436733 2.372375 0.000000 4.911631 1.419606 2.515357 2.517590 0.000000 2.509674 2.397121 1.521452 2.457693 3.769204 0.000000 5.325628 2.454998 3.804419 2.875005 1.464421 4.818618 0.000000 1.258608 2.370344 2.431994 1.495118 3.738754 1.560889 4.342820 0.000000 4.607528 2.811933 4.227898 2.442190 2.518251 4.821685 1.455202 3.897114 0.000000 3.186757 2.447291 3.668822 1.385596 2.920671 3.827759 2.529764 2.630824 1.448179 0.000000 5.017976 2.426052 1.398229 3.671055 2.893610 2.674079 4.351683 3.819516 5.135945 4.860661 0.000000 5.999945 2.417918 2.854192 3.774137 1.430505 4.348963 2.593606 4.759265 3.878946 4.343464 2.488517 0.000000 6.027207 2.762782 2.433638 4.193719 2.460335 3.917573 3.850385 4.774240 4.968811 5.106427 1.432859 1.407733 0.000000 6.740273 3.786422 5.040413 4.299724 2.534761 6.180255 1.426587 5.769234 2.473988 3.811719 5.330980 3.097562 4.500218 0.000000 5.619424 4.243771 5.658790 3.746664 3.822287 6.184818 2.488428 5.114384 1.431842 2.490542 6.548341 5.078012 6.279409 2.826953 0.000000 7.437676 4.920204 6.262987 5.127763 3.818337 7.263618 2.466527 6.622473 2.847382 4.295336 6.679524 4.498985 5.899616 1.402222 2.442152 0.000000 6.956032 5.108950 6.527546 4.908361 4.329109 7.269272 2.864966 6.349264 2.466610 3.779882 7.208035 5.332883 6.672128 2.452947 1.399040 1.425126 0.000000 2.845018 3.169675 2.209155 3.211007 4.481919 1.106475 5.546807 2.194212 5.545236 4.526674 3.088154 4.957352 4.393442 6.886697 6.883714 7.972993 7.975282 0.000000 2.844409 3.169471 2.209172 3.210693 4.481658 1.106477 5.546413 2.194311 5.544747 4.526198 3.088267 4.957208 4.393451 6.886291 6.883168 7.972512 7.974740 1.774552 0.000000 3.065919 3.451790 4.539556 2.167198 4.016582 4.395112 3.516149 2.957576 2.207304 1.095974 5.815856 5.439068 6.166918 4.679979 2.716923 4.919474 4.112915 5.015826 5.015342 0.000000 5.506089 3.436651 2.182550 4.554200 3.988603 3.009380 5.447174 4.411269 6.200344 5.823582 1.095495 3.468979 2.193834 6.405917 7.620703 7.764649 8.302671 3.184530 3.184784 6.721021 0.000000 7.018744 3.427826 3.948396 4.701326 2.202694 5.443434 2.887206 5.794429 4.319310 5.061528 3.466591 1.095014 2.161871 2.851866 5.312226 4.206010 5.277167 6.036726 6.036556 6.147719 4.350366 0.000000 7.060542 3.858766 3.420115 5.289092 3.447210 4.836024 4.747947 5.816955 5.964382 6.186451 2.182389 2.162595 1.095984 5.179247 7.221857 6.575303 7.486539 5.215887 5.215945 7.253928 2.503563 2.468603 0.000000 7.437600 4.166766 5.229332 4.965607 2.766591 6.535791 2.184197 6.367817 3.470153 4.706364 5.227694 2.780655 4.157684 1.094850 3.921662 2.158971 3.439739 7.211990 7.211651 5.649787 6.244061 2.174086 4.634912 0.000000 5.515344 4.865768 6.229639 4.068660 4.695144 6.517602 3.476378 5.254791 2.180059 2.689846 7.259944 6.026793 7.148767 3.923197 1.096264 3.440121 2.168672 7.180834 7.180259 2.452074 8.299698 6.346637 8.137105 5.017925 0.000000 8.529973 5.901045 7.196643 6.200491 4.700237 8.274189 3.455572 7.695509 3.942903 5.390807 7.483142 5.157013 6.562266 2.167651 3.431925 1.095529 2.186231 8.974752 8.974275 5.995689 8.547947 4.655722 7.110348 2.482137 4.342634 0.000000 7.778233 6.176076 7.598556 5.877258 5.424198 8.281201 3.960007 7.276161 3.459546 4.658643 8.302005 6.406829 7.757577 3.441548 2.169320 2.187978 1.095094 8.976565 8.975994 4.804208 9.396342 6.292002 8.552567 4.337260 2.504598 2.514670 0.000000 0.8100858 0.4137495 0.2743425 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= 185 185 185 185 185 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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= 7503 NPrTT= 39168 LenC2= 6922 LenP2D= 23826. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 1.78D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 185 185 185 185 185 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -689.802165419732 -689.880509044250 -0.078343624518 -689.956877337018 -0.076368292768 -689.530326942468 0.426550394550 -689.993302508441 -0.462975565973 -690.031499475860 -0.038196967418 -690.031574209151 -0.000074733291 -690.031613462396 -0.000039253245 -690.031622368863 -0.000008906467 -690.031702782847 -0.000080413984 -690.031702702059 0.000000080788 -690.031703041807 -0.000000339748 -690.031703120122 -0.000000078316 -690.031703144445 -0.000000024323 -690.031703145210 -0.000000000765 -690.031703145273 -0.000000000063 -690.031703145301 -0.000000000028 -690.031703145 17 6.873348936651e+02 -3.736253832117e+03 1.293109482455e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242609. IVT= 129184 IEndB= 129184 NGot= 402653184 MDV= 237894416 LenX= 237894416 LenY= 237857875 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.53432059e-01 1.23342510e+00 -5.24756198e-05 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 8 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 -0.020113734 -0.083013513 0.000001371 -0.013744588 -0.011920890 0.000002625 0.009858005 -0.015871708 0.000000605 -0.025076828 0.020793196 -0.000009769 0.008481903 0.004225966 -0.000001206 -0.011651878 0.004471425 -0.000002501 -0.005065627 0.015765840 -0.000001865 0.020010195 0.067973987 0.000019093 -0.006227715 -0.018581296 0.000003563 0.025647827 -0.006457477 -0.000002272 -0.003602978 0.011360611 -0.000001002 0.015955265 -0.001863791 0.000000053 -0.011456513 0.010102377 -0.000000458 -0.008005965 0.006581446 -0.000000626 -0.003514943 -0.008228749 0.000001154 0.012307140 0.002826625 -0.000000960 0.012374168 -0.000805564 0.000000109 0.000235579 -0.002054287 0.000642456 0.000228952 -0.002051923 -0.000649337 0.000174624 -0.003801974 0.000000401 -0.005787177 0.001805553 0.000000426 0.001267596 0.005034314 -0.000000772 0.000322615 0.003986813 -0.000000649 0.000924028 0.002880260 -0.000000284 -0.000142708 -0.003853794 0.000000291 0.002987538 0.002757809 -0.000000337 0.003615220 -0.002061257 -0.000000110 0.083013513 0.014468727 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -690.040820042196 -690.040831205528 -0.000011163332 -690.040825740412 0.000005465116 -690.040843959659 -0.000018219247 -690.040844514257 -0.000000554598 -690.040844556586 -0.000000042329 -690.040844573911 -0.000000017325 -690.040844574378 -0.000000000467 -690.040844574449 -0.000000000071 -690.040844574453 -0.000000000005 -690.040844574441 0.000000000013 -690.040844574 11 6.865402950352e+02 -3.714472620281e+03 1.282683580929e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242609. IVT= 129184 IEndB= 129184 NGot= 402653184 MDV= 237894416 LenX= 237894416 LenY= 237857875 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= 18145 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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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 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 1 O 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 1.13254 0.85913 0.97880 0.85703 1.32918 1.07509 0.95989 0.42168 0.22264 0.34750 1.17429 0.81360 0.74903 0.51489 0.93263 0.92518 0.77328 -0.03401 0.05248 0.23196 1.17436 0.81378 0.75497 0.40162 0.90548 0.92453 0.76157 -0.18904 -0.11032 0.19732 1.17432 0.81368 0.75059 0.45271 0.92322 0.91634 0.78394 -0.02061 -0.24020 0.23249 1.17432 0.81375 0.75253 0.44125 0.91407 0.92544 0.77654 -0.20508 -0.14707 0.20881 1.17422 0.81413 0.72079 0.68435 0.90956 0.85321 0.93607 0.16417 0.13203 0.25901 1.17436 0.81374 0.75193 0.48330 0.91969 0.91073 0.76632 -0.08659 -0.19149 0.21491 1.17467 0.81369 0.78947 0.36981 0.91163 0.86947 0.66650 0.17950 0.08799 0.17423 1.17435 0.81379 0.75306 0.45794 0.92351 0.90883 0.77054 -0.07494 -0.39271 0.21478 1.17438 0.81388 0.75150 0.61383 0.92281 0.95284 0.73067 0.28492 0.21475 0.22018 1.17437 0.81405 0.74847 0.58391 0.93597 0.91789 0.76358 0.20330 0.04628 0.24210 1.17436 0.81402 0.74904 0.55983 0.93043 0.91961 0.76663 0.14944 0.09655 0.24878 1.17442 0.81412 0.75540 0.52249 0.91146 0.93645 0.74971 -0.02809 0.14513 0.24874 1.17436 0.81400 0.75077 0.55271 0.91736 0.94246 0.75981 0.03320 0.18656 0.24524 1.17438 0.81397 0.75322 0.57032 0.91663 0.94512 0.74945 0.08167 0.20187 0.24627 1.17442 0.81410 0.75557 0.53849 0.93658 0.92038 0.74380 0.09690 0.02361 0.24197 1.17440 0.81413 0.75438 0.53815 0.94177 0.91391 0.75201 0.12302 -0.01082 0.24242 0.50317 0.23636 0.50316 0.23628 0.51160 0.21398 0.51549 0.23582 0.51733 0.25285 0.51577 0.25947 0.51778 0.24959 0.51597 0.23218 0.51557 0.25230 0.51544 0.25049 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 O 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 -0.183468 -0.133336 0.365716 0.213522 0.345446 -0.647525 0.243091 -0.036947 0.450842 -0.679749 -0.429917 -0.408687 -0.229814 -0.376461 -0.452923 -0.245825 -0.243378 0.260472 0.260561 0.274424 0.248684 0.229825 0.224766 0.232625 0.251847 0.232138 0.234071 0.00000 7.43319223e-01 1.36779843e+00 2.62985480e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.8893 3.4766 0.0001 3.9568 -82.6731 -98.2443 -102.0968 -10.9012 -0.0016 -0.0030 11.6650 -3.9063 -7.7587 -10.9012 -0.0016 -0.0030 24.6147 61.7666 -0.0555 48.0171 28.4550 -0.0233 -11.5474 -8.4899 -0.0218 -0.0005 -2942.7159 -1733.3394 -118.1151 -95.6131 0.0698 -185.9988 0.0573 0.1092 0.0833 -865.7531 -615.7129 -330.4450 0.0143 0.0447 15.3063 0 -690.0408446 2.566E-9 1.055E-4 8.672614,-2.9042105,-5.7684036,-8.104781,-0.0011645,-0.002232 C01 [X(C16H10O1)] 0.7433192 1.3677984 0.0000263 @ -0.000081474 0.000091063 0.000071891 0.000159493 0.000308454 -0.000003476 -0.000091575 0.000185758 -0.000005202 -0.000124960 -0.000460288 0.000064127 -0.000018719 0.000028486 -0.000000843 0.000028759 -0.000443176 0.000077721 0.000058108 -0.000075675 -0.000001857 0.000274374 0.000214113 -0.000210239 0.000075249 -0.000062469 -0.000006853 0.000037649 0.000171696 0.000012559 0.000049365 0.000040656 0.000003242 -0.000103278 -0.000002940 -0.000002068 -0.000026920 -0.000085321 -0.000001635 -0.000047593 -0.000049611 0.000001902 -0.000055683 0.000074898 -0.000001579 0.000045310 -0.000033786 -0.000000439 -0.000033543 0.000048212 0.000001144 -0.000023871 0.000067279 -0.000015090 -0.000002247 0.000046854 0.000015335 -0.000079585 -0.000021630 0.000000321 0.000016616 -0.000048937 0.000000097 0.000006305 -0.000008425 0.000000092 0.000040693 -0.000005020 0.000000893 -0.000031807 0.000017602 0.000000321 0.000005349 0.000002223 -0.000000352 -0.000043003 0.000015699 -0.000000233 -0.000033014 -0.000015714 0.000000221 208.17059999999992 AuxInfo=1/0/N:17,16,13,15,11,14,12,10,6,9,3,7,5,4,8,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1/rA:27O1C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s2;s2;s2;s3;s5;s1s4s6;s7;s4s9;s3;s5;s11s12;s7;s9;s14;s15s16;s6;s6;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000191079 EM64L-G09RevD.01 23-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C16H10O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 208.17059999999992 0 1 AuxInfo=1/0/N:17,16,13,15,11,14,12,10,6,9,3,7,5,4,8,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1/rA:27O1C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s2;s2;s2;s3;s5;s1s4s6;s7;s4s9;s3;s5;s11s12;s7;s9;s14;s15s16;s6;s6;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4309.inp" -scrdir="/scratch/" chk=000191079-Freq.chk nprocshared=4 mem=3GB #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 000191079 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 16 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 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 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 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| 0.000460 0.000112 0.002615 0.000761 0.000450 0.000300 0.001800 0.001200 NO YES NO YES -1.242562e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1055.2079491675 190 448 190 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 27 27 27 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 0 208.17059999999992 AuxInfo=1/0/N:17,16,13,15,11,14,12,10,6,9,3,7,5,4,8,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1/rA:27O1C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s2;s2;s2;s3;s5;s1s4s6;s7;s4s9;s3;s5;s11s12;s7;s9;s14;s15s16;s6;s6;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.591762 0.000000 3.653211 1.424520 0.000000 2.472117 1.436733 2.372375 0.000000 4.911631 1.419607 2.515358 2.517590 0.000000 2.509674 2.397120 1.521452 2.457693 3.769204 0.000000 5.325627 2.454998 3.804420 2.875005 1.464421 4.818618 0.000000 1.258608 2.370344 2.431993 1.495117 3.738754 1.560890 4.342820 0.000000 4.607527 2.811933 4.227899 2.442189 2.518250 4.821685 1.455202 3.897114 0.000000 3.186757 2.447291 3.668823 1.385596 2.920670 3.827759 2.529763 2.630825 1.448179 0.000000 5.017976 2.426052 1.398229 3.671056 2.893610 2.674079 4.351683 3.819516 5.135944 4.860661 0.000000 5.999944 2.417918 2.854192 3.774137 1.430506 4.348963 2.593607 4.759265 3.878946 4.343464 2.488516 0.000000 6.027206 2.762782 2.433638 4.193719 2.460336 3.917573 3.850385 4.774239 4.968811 5.106426 1.432859 1.407732 0.000000 6.740273 3.786423 5.040414 4.299724 2.534760 6.180254 1.426586 5.769234 2.473988 3.811719 5.330980 3.097562 4.500217 0.000000 5.619424 4.243771 5.658790 3.746664 3.822286 6.184818 2.488427 5.114384 1.431842 2.490541 6.548341 5.078012 6.279408 2.826953 0.000000 7.437675 4.920204 6.262987 5.127763 3.818336 7.263618 2.466526 6.622472 2.847381 4.295335 6.679523 4.498985 5.899616 1.402222 2.442152 0.000000 6.956032 5.108950 6.527547 4.908361 4.329108 7.269272 2.864965 6.349263 2.466610 3.779881 7.208034 5.332883 6.672127 2.452947 1.399040 1.425126 0.000000 2.845017 3.169674 2.209154 3.211006 4.481918 1.106475 5.546807 2.194212 5.545236 4.526673 3.088154 4.957351 4.393442 6.886696 6.883714 7.972992 7.975281 0.000000 2.844409 3.169471 2.209172 3.210694 4.481659 1.106478 5.546413 2.194311 5.544747 4.526199 3.088268 4.957208 4.393452 6.886291 6.883168 7.972512 7.974741 1.774552 0.000000 3.065919 3.451790 4.539556 2.167198 4.016581 4.395113 3.516149 2.957576 2.207304 1.095974 5.815856 5.439068 6.166918 4.679979 2.716923 4.919473 4.112914 5.015825 5.015342 0.000000 5.506088 3.436651 2.182549 4.554200 3.988603 3.009379 5.447174 4.411268 6.200343 5.823582 1.095495 3.468979 2.193835 6.405917 7.620703 7.764649 8.302670 3.184529 3.184785 6.721021 0.000000 7.018744 3.427827 3.948396 4.701326 2.202694 5.443434 2.887207 5.794430 4.319311 5.061529 3.466590 1.095015 2.161871 2.851866 5.312226 4.206010 5.277167 6.036726 6.036556 6.147720 4.350365 0.000000 7.060541 3.858766 3.420115 5.289092 3.447211 4.836024 4.747948 5.816955 5.964382 6.186451 2.182388 2.162595 1.095984 5.179247 7.221857 6.575303 7.486539 5.215887 5.215945 7.253928 2.503563 2.468603 0.000000 7.437599 4.166767 5.229333 4.965607 2.766591 6.535791 2.184197 6.367817 3.470154 4.706364 5.227694 2.780656 4.157683 1.094850 3.921662 2.158972 3.439739 7.211990 7.211651 5.649787 6.244061 2.174086 4.634913 0.000000 5.515344 4.865768 6.229640 4.068660 4.695144 6.517603 3.476378 5.254791 2.180059 2.689846 7.259944 6.026794 7.148767 3.923198 1.096265 3.440121 2.168672 7.180834 7.180260 2.452074 8.299698 6.346637 8.137105 5.017925 0.000000 8.529972 5.901046 7.196643 6.200491 4.700237 8.274189 3.455572 7.695509 3.942904 5.390806 7.483142 5.157014 6.562266 2.167652 3.431924 1.095529 2.186231 8.974751 8.974276 5.995689 8.547947 4.655723 7.110348 2.482137 4.342633 0.000000 7.778233 6.176076 7.598556 5.877258 5.424197 8.281201 3.960007 7.276161 3.459547 4.658643 8.302005 6.406830 7.757577 3.441549 2.169321 2.187978 1.095094 8.976565 8.975994 4.804208 9.396341 6.292003 8.552567 4.337260 2.504598 2.514669 0.000000 C16H10O 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 0 208.17059999999992 AuxInfo=1/0/N:17,16,13,15,11,14,12,10,6,9,3,7,5,4,8,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1/rA:27O1C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s2;s2;s2;s3;s5;s1s4s6;s7;s4s9;s3;s5;s11s12;s7;s9;s14;s15s16;s6;s6;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8100859 0.4137496 0.2743425 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= 7503 NPrTT= 39168 LenC2= 6922 LenP2D= 23826. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 1.78D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 185 185 185 185 185 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -689.823054417997 -689.893286469914 -0.070232051917 -689.942068034057 -0.048781564143 -689.593450531016 0.348617503041 -690.014384383923 -0.420933852907 -690.040391571537 -0.026007187614 -690.040690512353 -0.000298940815 -690.040723291502 -0.000032779149 -690.040735235249 -0.000011943747 -690.040831481295 -0.000096246046 -690.040830811693 0.000000669602 -690.040831781066 -0.000000969374 -690.040831761305 0.000000019762 -690.040831802315 -0.000000041011 -690.040831804191 -0.000000001876 -690.040831804296 -0.000000000104 -690.040831804283 0.000000000013 -690.040831804277 0.000000000005 -690.040831804 18 6.865403768432e+02 -3.714472921201e+03 1.282683763386e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=168242921. IVT= 129496 IEndB= 129496 NGot= 402653184 MDV= 237894104 LenX= 237894104 LenY= 237857563 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= 18145 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 402652720 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=168121538. 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 9.02D-15 1.19D-09 XBig12= 1.04D+03 2.34D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 9.02D-15 1.19D-09 XBig12= 1.80D+02 1.86D+00. 81 vectors produced by pass 2 Test12= 9.02D-15 1.19D-09 XBig12= 1.25D+00 1.04D-01. 81 vectors produced by pass 3 Test12= 9.02D-15 1.19D-09 XBig12= 6.05D-04 2.24D-03. 68 vectors produced by pass 4 Test12= 9.02D-15 1.19D-09 XBig12= 1.44D-07 2.75D-05. 17 vectors produced by pass 5 Test12= 9.02D-15 1.19D-09 XBig12= 1.74D-11 3.21D-07. 2 vectors produced by pass 6 Test12= 9.02D-15 1.19D-09 XBig12= 7.48D-15 8.27D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 411 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 185.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 281.885 -8.091 204.522 -0.014 -0.011 68.658 622.451 -8.037 466.443 -0.031 -0.017 106.923 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1584.700S 2017-10-23T03:19:36.000+02:00 -18.75690 -9.99204 -9.93556 -9.93349 -9.93010 -9.92638 -9.92592 -9.92187 -9.92090 -9.91985 -9.91953 -9.91941 -9.91923 -9.91867 -9.91787 -9.91772 -9.91577 -0.95006 -0.82441 -0.79116 -0.75446 -0.73689 -0.70886 -0.67474 -0.66601 -0.64786 -0.59563 -0.58016 -0.56077 -0.52769 -0.51501 -0.48336 -0.48116 -0.44518 -0.44070 -0.41687 -0.41549 -0.40279 -0.40120 -0.39306 -0.38585 -0.37416 -0.36641 -0.36429 -0.34566 -0.33227 -0.33128 -0.32915 -0.32526 -0.30615 -0.30106 -0.28741 -0.26611 -0.24827 -0.21627 -0.20547 -0.20317 -0.10828 -0.07566 -0.04856 -0.03706 -0.01293 0.03988 0.07666 0.08137 0.09220 0.09827 0.10335 0.11528 0.12019 0.12416 0.13156 0.14095 0.14734 0.16336 0.17855 0.18026 0.18768 0.19493 0.20726 0.20811 0.21394 0.22303 0.22696 0.24511 0.24743 0.25351 0.26235 0.26900 0.27813 0.27943 0.28769 0.29868 0.30365 0.30715 0.31459 0.32088 0.33417 0.33429 0.33750 0.35130 0.35589 0.35654 0.36247 0.36279 0.36803 0.37529 0.38673 0.39734 0.40087 0.40107 0.41052 0.41168 0.42878 0.43263 0.43560 0.44894 0.45478 0.45675 0.47934 0.50138 0.50580 0.51473 0.52427 0.52949 0.53193 0.56260 0.56718 0.58558 0.58962 0.60102 0.60902 0.62711 0.62962 0.64691 0.66158 0.68313 0.71179 0.74124 0.78135 0.78519 0.80491 0.81767 0.82613 0.86478 0.87344 0.89495 0.92273 0.94418 0.95520 0.96053 0.97364 0.97735 1.00322 1.01167 1.02971 1.07608 1.09533 1.11542 1.14190 1.14434 1.17296 1.17631 1.21119 1.22995 1.23468 1.26928 1.35643 1.38155 1.40560 1.42531 1.48134 1.70622 22.23719 22.44715 22.49703 22.53666 22.56315 22.59201 22.60780 22.62457 22.64872 22.67188 22.69504 22.70843 22.74783 22.76583 22.78382 22.82107 41.55385 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 O 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 -0.183462 -0.133000 0.365683 0.213407 0.345378 -0.647510 0.243048 -0.036976 0.450732 -0.679722 -0.429958 -0.408666 -0.229830 -0.376415 -0.452901 -0.245831 -0.243373 0.260470 0.260558 0.274420 0.248684 0.229820 0.224765 0.232619 0.251845 0.232144 0.234072 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O C C C C C C C C C C C C C C C C -0.183462 -0.133000 0.365683 0.213407 0.345378 -0.126482 0.243048 -0.036976 0.450732 -0.405302 -0.181274 -0.178846 -0.005065 -0.143795 -0.201056 -0.013687 -0.009301 0.00000 7.87961670e-01 1.34257590e+00 2.72319051e-05 2.81885111e+02 -8.09133926e+00 2.04522359e+02 -1.40935258e-02 -1.08327165e-02 6.86579460e+01 -6.8775 -5.9926 -0.0008 -0.0006 0.0005 5.7956 90.0929 94.4119 112.2351 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 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 90.0894 94.4112 112.2340 206.7888 216.0321 240.2488 272.7416 291.1015 392.7312 416.0534 417.7199 461.4203 492.2988 498.8305 523.7082 537.7914 582.7251 588.3532 620.5186 630.5137 641.6245 684.7392 759.1180 767.6821 777.3789 779.7684 835.6029 837.4974 878.5841 889.8973 907.1399 930.8420 950.2755 956.7513 973.0987 981.8644 995.9135 1033.4565 1044.6441 1060.8505 1099.1664 1126.2564 1139.4466 1177.0166 1183.2183 1198.2692 1204.9291 1243.8536 1262.9278 1287.0246 1321.1177 1366.3410 1389.1926 1406.1274 1420.2414 1432.9702 1454.8299 1467.9952 1492.5678 1532.1422 1599.8447 1610.2917 1616.8025 1621.4236 1643.5451 3000.9877 3051.7777 3125.9599 3127.1740 3134.8454 3140.2882 3142.3097 3150.5074 3159.5280 3166.5284 5.0672 3.9795 4.5232 6.7746 2.6127 3.8822 4.6156 6.3173 6.2849 3.5215 6.3140 3.3044 3.1923 7.9298 2.6624 5.8526 5.4245 3.4261 6.1332 5.7049 2.8905 5.6502 2.6505 1.4485 5.1139 1.4364 5.4676 2.3346 1.4397 5.4316 1.7530 1.7163 5.5412 1.8531 1.5674 1.4027 1.3646 2.3875 3.2348 2.4770 4.3314 1.1877 1.8888 1.0892 1.3683 1.3616 1.3203 2.1990 2.3482 2.0601 2.3273 3.1813 4.6172 2.4820 1.3666 2.5862 2.8135 3.3424 4.3307 4.6053 7.9835 7.6409 7.6415 7.3152 10.5205 1.0609 1.0997 1.0859 1.0863 1.0889 1.0923 1.0921 1.0943 1.0981 1.1003 0.0242 0.0209 0.0336 0.1707 0.0718 0.1320 0.2023 0.3154 0.5711 0.3592 0.6491 0.4145 0.4558 1.1626 0.4302 0.9973 1.0853 0.6988 1.3914 1.3362 0.7011 1.5609 0.8999 0.5030 1.8208 0.5146 2.2493 0.9648 0.6548 2.5343 0.8499 0.8762 2.9482 0.9994 0.8745 0.7968 0.7974 1.5024 2.0799 1.6424 3.0832 0.8877 1.4449 0.8890 1.1287 1.1519 1.1294 2.0046 2.2067 2.0105 2.3932 3.4993 5.2499 2.8913 1.6241 3.1288 3.5085 4.2438 5.6842 6.3695 12.0392 11.6736 11.7691 11.3310 16.7436 5.6292 6.0341 6.2518 6.2588 6.3046 6.3465 6.3532 6.3998 6.4586 6.5004 0.0662 6.0195 0.0006 1.1959 3.1299 4.8316 5.0394 1.2255 0.7584 2.5383 0.5197 0.1368 1.1734 7.2980 6.3134 11.0688 2.9061 1.0268 12.2673 0.1725 0.1395 1.5602 34.0646 59.7972 0.9415 44.2241 1.3953 0.0961 9.0494 4.1855 0.2875 27.6283 3.9332 1.4155 6.7936 3.1872 0.2991 4.8525 7.8448 8.3109 71.7175 0.1425 8.4149 0.6491 21.5054 16.1932 5.7083 15.9790 4.0710 20.3379 3.4953 4.6505 1.5489 5.9733 19.1019 11.7430 20.5770 20.6774 9.6790 22.3857 8.7993 146.6499 61.1947 20.0515 132.9111 10.4675 3.7765 2.7247 0.3822 5.3113 2.3256 12.9477 13.5698 41.4791 35.1927 8 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 0.00 0.00 0.23 0.00 0.00 -0.08 0.00 0.00 0.00 0.00 0.00 -0.11 0.00 0.00 -0.08 0.00 0.00 0.09 0.00 0.00 -0.05 0.00 0.00 0.07 0.00 0.00 -0.19 0.00 0.00 -0.23 0.00 0.00 0.01 0.00 0.00 -0.09 0.00 0.00 -0.06 0.00 0.00 0.20 0.00 0.00 -0.18 0.00 0.00 0.28 0.00 0.00 0.06 0.05 0.03 0.13 -0.05 -0.03 0.13 0.00 0.00 -0.30 0.00 0.00 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