Gaussian 09 GINC-KIMIK2070 CBGUSER 000146751 EM64L-G09RevD.01 20-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 204.18189999999993 0 1 AuxInfo=1/0/N:17,16,15,14,13,12,11,10,9,8,7,6,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:29C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;s1s2;s1;s2s4;s1;s2;s3;s4;s5;s6;s6;s7;s8s11;s9s12;s10s13;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18550.inp" -scrdir="/scratch/" chk=000146751.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000146751 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 2 3 4 4 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 16 17 17 17 3 4 6 3 5 7 8 5 9 10 11 12 13 17 14 18 15 19 16 20 14 21 15 22 16 23 24 25 26 27 28 29 1.3878 1.388 1.3932 1.4565 1.4249 1.3817 1.3823 1.4562 1.3822 1.3817 1.4086 1.4086 1.3978 1.4884 1.4064 1.0827 1.4063 1.0849 1.3978 1.0843 1.4119 1.087 1.4117 1.087 1.4086 1.0879 1.0875 1.0876 1.0871 1.0944 1.0945 1.0959 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 3 3 5 1 1 2 1 1 5 2 2 4 1 1 11 2 2 13 3 3 14 4 4 15 5 5 16 6 6 14 6 6 15 7 7 16 8 8 11 9 9 12 10 10 13 7 7 7 27 27 28 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 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 4 6 6 5 7 7 2 8 8 5 9 9 4 10 10 11 12 12 13 17 17 14 18 18 15 19 19 16 20 20 14 21 21 15 22 22 16 23 23 11 24 24 12 25 25 13 26 26 27 28 29 28 29 29 110.3414 124.8238 124.8347 107.0362 131.808 121.1558 107.7867 119.1506 133.0627 107.7852 119.1405 133.0743 107.0504 121.1685 131.781 115.8367 115.8249 128.3384 117.6862 123.0935 119.2203 118.3851 122.7552 118.8598 118.3814 121.5164 120.1022 117.6855 121.8068 120.5077 120.2426 120.3977 119.3597 120.2401 120.3925 119.3673 121.1576 120.5272 118.3152 121.5612 119.297 119.1417 121.5783 119.2704 119.1513 121.1464 119.5349 119.3187 110.6434 110.6369 111.6727 110.0156 106.8671 106.8705 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 6 6 3 3 6 6 3 3 4 4 5 5 7 7 3 3 7 7 3 3 5 5 1 1 2 2 1 1 9 9 1 1 5 5 2 2 4 4 1 1 12 12 1 1 11 11 2 2 17 17 2 2 2 13 13 13 3 3 18 18 4 4 19 19 5 5 20 20 6 6 21 21 6 6 22 22 7 7 23 23 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 3 3 3 3 4 4 4 4 6 6 6 6 3 3 3 3 5 5 5 5 7 7 7 7 8 8 8 8 5 5 5 5 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 17 17 17 17 17 17 14 14 14 14 15 15 15 15 16 16 16 16 14 14 14 14 15 15 15 15 16 16 16 16 2 8 2 8 5 9 5 9 11 12 11 12 1 8 1 8 4 10 4 10 13 17 13 17 14 18 14 18 2 10 2 10 15 19 15 19 16 20 16 20 14 21 14 21 15 22 15 22 16 23 16 23 27 28 29 27 28 29 11 24 11 24 12 25 12 25 13 26 13 26 8 24 8 24 9 25 9 25 10 26 10 26 -0.0171 -179.9736 179.9755 0.019 0.0243 -179.9876 -179.9682 0.0199 0.0001 179.9983 179.9916 -0.0102 0.0029 179.9509 -179.9726 -0.0245 0.0115 -179.9835 179.9901 -0.0049 179.9683 -0.0186 -0.0043 -179.9911 -0.023 179.9754 -179.9663 0.032 -0.0219 179.9724 179.9923 -0.0134 -0.0138 -179.9953 179.9707 -0.0108 0.0092 -179.998 -179.9844 0.0084 -0.0142 -179.9992 179.9879 0.0029 -0.0046 179.9992 179.9933 -0.0029 0.0088 -179.9915 179.9962 -0.0041 -61.0565 61.1332 -179.9617 118.9569 -118.8535 0.0517 0.0095 -179.9956 -179.9889 0.006 -0.0002 -179.9943 179.9815 -0.0125 -0.0046 179.9938 -179.9975 0.0009 0.0097 -179.9853 179.9949 -0.0001 0.0097 -179.9962 -179.9941 0.0 -0.0045 179.997 179.9958 -0.0027 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 7462 LenP2D= 25595. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 6.52D-05 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Using GEDIIS/GDIIS optimizer. local minimum Step number 3 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00920 0.01638 0.01721 0.01765 0.01880 0.01944 0.01952 0.01953 0.01965 0.01974 0.01976 0.01978 0.01996 0.02032 0.02043 0.02068 0.02093 0.02102 0.02121 0.02167 0.02182 0.02229 0.02243 0.02263 0.07015 0.07272 0.13827 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16044 0.16348 0.22052 0.22095 0.22292 0.22462 0.23384 0.23538 0.24742 0.24908 0.24967 0.24998 0.25621 0.31887 0.33792 0.34208 0.34304 0.34411 0.35036 0.35078 0.35092 0.35112 0.35155 0.35161 0.35223 0.35430 0.35522 0.36039 0.37531 0.39291 0.40113 0.41350 0.41821 0.42605 0.43187 0.43346 0.44210 0.45137 0.45638 0.45799 0.46469 0.47781 0.47905 0.47978 0.50925 RFO step: Lambda=-2.69576167D-05. 1 2 3 0.00198389 0.00000437 0.00000000 0.00000426 0.00000244 0.00000244 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 2.70892 2.70184 2.68350 2.81071 2.73626 2.67420 2.65108 2.80097 2.64664 2.65641 2.71616 2.71625 2.68990 2.86799 2.71695 2.06757 2.71456 2.07083 2.67819 2.07009 2.65571 2.07239 2.65787 2.07226 2.67412 2.07268 2.07142 2.07139 2.07090 2.09175 2.09176 2.08572 1.94279 2.17414 2.16625 1.88023 2.29581 2.10714 1.85617 2.05733 2.36969 1.85696 2.06956 2.35667 1.88863 2.10857 2.28598 2.02932 2.02948 2.22439 2.04861 2.13298 2.10159 2.07366 2.13078 2.07875 2.06909 2.12595 2.08814 2.06763 2.11509 2.10047 2.09190 2.09832 2.09297 2.09527 2.09694 2.09097 2.12791 2.07530 2.07997 2.14002 2.06918 2.07398 2.13672 2.07238 2.07408 2.10650 2.09262 2.08406 1.94490 1.94487 1.93889 1.87236 1.87979 1.87977 0.00006 -3.14144 3.14149 -0.00001 -0.00007 3.14152 -3.14150 0.00009 0.00002 -3.14152 3.14143 -0.00011 -0.00002 3.14145 3.14158 -0.00013 -0.00002 -3.14152 3.14157 0.00006 3.14153 -0.00007 -0.00005 3.14154 -0.00001 -3.14158 -3.14147 0.00014 0.00005 3.14154 -3.14153 -0.00004 -0.00001 3.14156 3.14157 -0.00004 -0.00003 3.14158 -3.14151 0.00010 0.00000 3.14157 3.14152 -0.00009 0.00006 -3.14159 -3.14147 0.00007 0.00000 3.14159 -3.14159 0.00000 -1.04473 1.04609 -3.14093 2.09685 -2.09551 0.00065 0.00002 -3.14156 -3.14159 0.00001 -0.00003 3.14156 3.14158 -0.00002 -0.00002 -3.14158 3.14156 -0.00001 -0.00001 3.14157 -3.14159 -0.00001 0.00001 -3.14159 -3.14153 0.00006 0.00003 -3.14159 -3.14155 0.00001 0.00082 0.00052 -0.00133 -0.00002 -0.00131 0.00037 -0.00059 -0.00002 -0.00086 -0.00003 0.00035 0.00030 -0.00042 -0.00033 0.00026 -0.00023 0.00043 -0.00013 -0.00036 -0.00012 -0.00086 -0.00012 -0.00081 -0.00011 -0.00040 -0.00002 -0.00002 -0.00002 -0.00011 -0.00004 -0.00004 -0.00034 -0.00028 0.00017 0.00012 0.00035 -0.00030 -0.00005 -0.00026 -0.00050 0.00076 -0.00021 -0.00029 0.00050 0.00040 0.00003 -0.00043 0.00021 0.00024 -0.00045 0.00005 -0.00024 0.00019 0.00031 0.00000 -0.00031 0.00020 0.00016 -0.00035 0.00012 -0.00017 0.00004 -0.00016 -0.00028 0.00045 -0.00021 -0.00025 0.00046 -0.00008 -0.00028 0.00036 -0.00002 -0.00044 0.00047 -0.00005 -0.00041 0.00046 -0.00008 -0.00006 0.00014 -0.00012 -0.00011 0.00011 -0.00006 0.00009 0.00009 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00012 -0.00012 0.00000 0.00012 -0.00012 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 0.00276 0.00276 -0.00136 -0.00039 -0.00190 -0.00017 -0.00130 0.00044 -0.00111 -0.00002 0.00119 0.00082 -0.00045 -0.00048 0.00067 0.00115 0.00092 0.00040 0.00022 0.00057 -0.00243 0.00019 -0.00247 0.00024 -0.00101 0.00067 0.00051 0.00046 0.00010 0.00086 0.00086 0.00040 0.00076 -0.00050 -0.00026 0.00183 -0.00223 0.00040 -0.00187 -0.00035 0.00222 -0.00173 -0.00056 0.00228 0.00101 -0.00036 -0.00065 0.00047 0.00041 -0.00089 0.00006 -0.00270 0.00264 -0.00003 -0.00085 0.00088 -0.00011 0.00104 -0.00093 0.00024 -0.00107 0.00083 -0.00047 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-0.00054 0.00050 -0.00166 0.00080 -0.00068 -0.00098 -0.00077 -0.00071 -0.00050 -0.00046 -0.00048 -0.00019 -0.00053 -0.00038 -0.00035 -0.00038 -0.00072 -0.00071 -0.00153 -0.00126 0.00097 0.00028 -0.00021 0.00076 -0.00055 0.00036 -0.00236 0.00199 0.00038 -0.00105 0.00067 0.00072 0.00048 -0.00120 0.00087 0.00106 -0.00192 0.00018 0.00089 -0.00106 0.00201 0.00093 -0.00294 0.00139 0.00060 -0.00199 0.00036 -0.00029 -0.00007 -0.00065 -0.00135 0.00199 -0.00080 -0.00116 0.00196 -0.00014 -0.00021 0.00035 -0.00084 -0.00150 0.00235 -0.00087 -0.00166 0.00253 -0.00033 -0.00046 0.00079 -0.00049 -0.00048 0.00221 0.00074 -0.00104 -0.00103 -0.00009 -0.00003 0.00003 0.00009 0.00016 0.00010 0.00004 -0.00002 -0.00001 -0.00006 0.00013 0.00007 -0.00002 -0.00009 0.00005 -0.00002 0.00012 0.00001 0.00006 -0.00005 -0.00008 -0.00002 0.00000 0.00006 -0.00009 -0.00014 -0.00001 -0.00007 -0.00017 -0.00005 -0.00009 0.00003 -0.00003 0.00007 -0.00012 -0.00002 0.00006 0.00003 -0.00008 -0.00010 -0.00007 0.00003 -0.00001 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2.09189 2.09191 2.08458 1.94229 2.17462 2.16628 1.88185 2.29434 2.10700 1.85466 2.05462 2.37391 1.85562 2.06794 2.35962 1.89036 2.10869 2.28414 2.03066 2.03095 2.22158 2.04885 2.13117 2.10317 2.07564 2.13085 2.07670 2.07037 2.12760 2.08522 2.06823 2.11373 2.10123 2.09078 2.09559 2.09681 2.09407 2.09430 2.09482 2.12766 2.07216 2.08336 2.14006 2.06506 2.07806 2.13676 2.06854 2.07789 2.10594 2.09209 2.08515 1.94348 1.94348 1.94039 1.86947 1.88193 1.88192 0.00002 -3.14153 3.14157 0.00002 0.00003 3.14158 -3.14153 0.00002 0.00001 -3.14157 3.14156 -0.00002 -0.00006 3.14148 3.14155 -0.00010 0.00007 -3.14155 -3.14153 0.00003 3.14154 -0.00004 -0.00004 3.14157 -0.00003 3.14152 -3.14157 -0.00001 -0.00006 3.14157 3.14158 0.00003 -0.00001 -3.14156 3.14153 -0.00003 0.00000 -3.14157 3.14156 -0.00002 -0.00003 -3.14159 3.14154 -0.00001 0.00000 -3.14157 -3.14157 0.00004 0.00002 3.14159 -3.14159 -0.00002 -1.04216 1.04310 -3.14113 2.09945 -2.09847 0.00049 0.00001 3.14158 -3.14155 0.00002 0.00000 -3.14158 3.14155 -0.00003 -0.00002 3.14159 3.14155 -0.00002 0.00003 -3.14154 3.14158 0.00001 0.00001 3.14159 3.14158 -0.00003 0.00001 3.14158 -3.14156 0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001334 0.000277 0.009326 0.001985 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.025457e-05 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 2 3 4 4 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 16 17 17 17 3 4 6 3 5 7 8 5 9 10 11 12 13 17 14 18 15 19 16 20 14 21 15 22 16 23 24 25 26 27 28 29 1.4335 1.4298 1.42 1.4874 1.448 1.4151 1.4029 1.4822 1.4005 1.4057 1.4373 1.4374 1.4234 1.5177 1.4377 1.0941 1.4365 1.0958 1.4172 1.0954 1.4053 1.0967 1.4065 1.0966 1.4151 1.0968 1.0961 1.0961 1.0959 1.1069 1.1069 1.1037 -DE/DX = 0.0008|-DE/DX = 0.0005|-DE/DX = -0.0013|-DE/DX = 0.0|-DE/DX = -0.0013|-DE/DX = 0.0004|-DE/DX = -0.0006|-DE/DX = 0.0|-DE/DX = -0.0009|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = -0.0004|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = -0.0009|-DE/DX = -0.0001|-DE/DX = -0.0008|-DE/DX = -0.0001|-DE/DX = -0.0004|-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 = -0.0003 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 3 3 4 3 3 5 1 1 2 1 1 5 2 2 4 1 1 11 2 2 13 3 3 14 4 4 15 5 5 16 6 6 14 6 6 15 7 7 16 8 8 11 9 9 12 10 10 13 7 7 7 27 27 28 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 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 4 6 6 5 7 7 2 8 8 5 9 9 4 10 10 11 12 12 13 17 17 14 18 18 15 19 19 16 20 20 14 21 21 15 22 22 16 23 23 11 24 24 12 25 25 13 26 26 27 28 29 28 29 29 111.3138 124.5692 124.117 107.7292 131.5403 120.7305 106.3507 117.8761 135.7732 106.396 118.5769 135.0271 108.2103 120.8124 130.9773 116.2715 116.2805 127.448 117.3768 122.2109 120.4124 118.8118 122.0844 119.1038 118.5504 121.8082 119.6414 118.4664 121.1855 120.3481 119.8572 120.2247 119.9182 120.05 120.1459 119.804 121.9203 118.9061 119.1736 122.6142 118.5553 118.8305 122.4251 118.7387 118.8362 120.6938 119.8986 119.4077 111.4345 111.4331 111.0904 107.2783 107.7039 107.703 -DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0005|-DE/DX = 0.0008|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = 0.0005|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0005|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = 0.0005|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0005|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0005|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 4 4 6 6 3 3 6 6 3 3 4 4 5 5 7 7 3 3 7 7 3 3 5 5 1 1 2 2 1 1 9 9 1 1 5 5 2 2 4 4 1 1 12 12 1 1 11 11 2 2 17 17 2 2 2 13 13 13 3 3 18 18 4 4 19 19 5 5 20 20 6 6 21 21 6 6 22 22 7 7 23 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 3 3 3 3 4 4 4 4 6 6 6 6 3 3 3 3 5 5 5 5 7 7 7 7 8 8 8 8 5 5 5 5 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 17 17 17 17 17 17 14 14 14 14 15 15 15 15 16 16 16 16 14 14 14 14 15 15 15 15 16 16 16 2 8 2 8 5 9 5 9 11 12 11 12 1 8 1 8 4 10 4 10 13 17 13 17 14 18 14 18 2 10 2 10 15 19 15 19 16 20 16 20 14 21 14 21 15 22 15 22 16 23 16 23 27 28 29 27 28 29 11 24 11 24 12 25 12 25 13 26 13 26 8 24 8 24 9 25 9 25 10 26 10 0.0034 -179.9913 179.9941 -0.0006 -0.004 179.9957 -179.9948 0.0049 0.0009 -179.9958 179.9905 -0.0062 -0.0013 179.9919 179.9992 -0.0075 -0.0011 -179.9959 -180.0015 0.0037 179.9967 -0.0038 -0.0028 179.9968 -0.0005 180.0005 -179.9932 0.0078 0.0031 179.9972 180.0034 -0.0025 -0.0007 -180.0017 179.999 -0.002 -0.0016 -180.0008 180.0049 0.0058 -0.0002 -180.0012 179.9961 -0.0049 0.0035 -179.9998 -179.9929 0.0039 0.0 179.9996 -179.9996 0.0 -59.8588 59.9366 -179.9622 120.1407 -120.0638 0.0374 0.0012 180.0018 -179.9998 0.0008 -0.0019 -180.0019 179.9991 -0.0009 -0.0011 180.0005 179.998 -0.0004 -0.0008 -180.0015 180.0002 -0.0004 0.0004 180.0004 180.0036 0.0036 0.0019 180.0004 -179.9977 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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:17,16,15,14,13,12,11,10,9,8,7,6,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:29C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;s1s2;s1;s2s4;s1;s2;s3;s4;s5;s6;s6;s7;s8s11;s9s12;s10s13;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.298352 0.000000 1.387849 1.456481 0.000000 1.387993 2.316829 2.278570 0.000000 2.298248 1.424867 2.316809 1.456242 0.000000 1.393186 3.648547 2.464831 2.465082 3.648473 0.000000 3.657535 1.381687 2.591038 3.635474 2.444669 4.970077 0.000000 2.388691 2.604123 1.382304 3.572617 3.683402 2.857470 3.321459 0.000000 2.388626 3.683367 3.572447 1.382226 2.603946 2.857587 4.962466 4.762780 0.000000 3.657405 2.444860 3.635631 2.590587 1.381732 4.969935 2.854831 4.962701 3.320921 0.000000 2.373903 4.228748 2.802526 3.692300 4.636216 1.408551 5.376924 2.459638 4.257578 6.012331 0.000000 2.373769 4.636185 3.691999 2.802582 4.228531 1.408574 6.012295 4.257473 2.459620 5.376505 2.535651 0.000000 4.617690 2.378603 3.796177 4.197314 2.768403 5.998346 1.397837 4.688001 5.355468 2.444347 6.594861 6.860038 0.000000 2.727032 3.817160 2.395205 4.105427 4.639142 2.445535 4.696973 1.406370 5.021400 5.998999 1.411868 3.789981 6.037571 0.000000 2.726675 4.638885 4.104936 2.394993 3.816771 2.445402 5.998626 5.021101 1.406255 4.696311 3.789823 1.411727 6.581509 4.878504 0.000000 4.617715 2.768681 4.197730 3.795804 2.378592 5.998358 2.444523 5.355996 4.687478 1.397790 6.860312 6.594561 1.408623 6.582145 6.036943 0.000000 4.492037 2.523878 3.169394 4.829805 3.830969 5.625192 1.488364 3.275570 6.204248 4.342637 5.669449 6.850010 2.490068 4.661338 7.082631 3.796430 0.000000 3.390664 2.966538 2.168488 4.446818 4.269059 3.939477 3.224946 1.082657 5.716234 5.411397 3.427177 5.340124 4.619778 2.149385 6.073443 5.537161 2.699358 0.000000 3.385169 4.252180 4.436118 2.157620 2.947155 3.942337 5.391816 5.708000 1.084895 3.201194 5.342196 3.437908 5.514483 6.070750 2.164463 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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 1.17415 0.81351 0.75056 0.42016 0.95068 0.94175 0.80627 0.02799 0.42601 0.22609 1.17425 0.81362 0.74972 0.45234 0.93119 0.91794 0.80239 -0.07110 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0.81410 0.75581 0.50754 0.92445 0.93392 0.75614 0.01422 0.09799 0.24942 1.17439 0.81409 0.75582 0.50234 0.93298 0.92799 0.75730 0.06314 0.05850 0.24677 1.17414 0.81425 0.72391 0.71702 0.93842 0.89222 0.92959 0.26439 0.15860 0.22521 0.52327 0.21377 0.52117 0.22277 0.52185 0.21706 0.51956 0.23701 0.51946 0.23692 0.52065 0.24455 0.51985 0.25192 0.51956 0.25213 0.52070 0.24864 0.51301 0.25176 0.51298 0.25180 0.51527 0.25007 0.1949 0.4331 -0.0018 0.4749 -84.9577 -83.8217 -104.7820 -1.4098 -0.0006 -0.0005 6.2294 7.3654 -13.5949 -1.4098 -0.0006 -0.0005 17.7527 -14.9545 0.0111 5.6610 -1.6924 -0.0287 1.3926 0.0530 -0.0101 -0.0105 -2804.8965 -1563.3641 -123.2876 25.1808 0.0025 36.5723 -0.0249 0.0003 -0.0057 -730.1935 -605.1099 -338.7035 0.0152 -0.0069 -0.2242 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:17,16,15,14,13,12,11,10,9,8,7,6,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:29C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;s1s2;s1;s2s4;s1;s2;s3;s4;s5;s6;s6;s7;s8s11;s9s12;s10s13;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.338296 0.000000 1.433497 1.487366 0.000000 1.429752 2.373805 2.364112 0.000000 2.331852 1.447965 2.370762 1.482211 0.000000 1.420045 3.715736 2.526159 2.517591 3.706949 0.000000 3.732710 1.415123 2.646965 3.718457 2.488636 5.073886 0.000000 2.429731 2.677841 1.402892 3.663740 3.763609 2.896036 3.432039 0.000000 2.433390 3.762088 3.667335 1.400542 2.663761 2.896675 5.068543 4.852326 0.000000 3.715044 2.481499 3.708749 2.627854 1.405713 5.051408 2.891155 5.067024 3.395573 0.000000 2.426788 4.320644 2.871660 3.779234 4.724333 1.437329 5.506721 2.494023 4.327296 6.124169 0.000000 2.426949 4.728404 3.785887 2.860326 4.306354 1.437378 6.139108 4.326475 2.491657 5.474144 2.577669 0.000000 4.698210 2.425133 3.871786 4.270161 2.809652 6.107241 1.423432 4.818689 5.453871 2.461391 6.735923 6.986256 0.000000 2.766049 3.908061 2.445270 4.189329 4.724685 2.460104 4.832247 1.437747 5.089600 6.109962 1.405342 3.825596 6.188321 0.000000 2.770995 4.727492 4.197172 2.438866 3.894310 2.463528 6.118985 5.091713 1.436485 4.796279 3.828420 1.406487 6.700875 4.915062 0.000000 4.699508 2.822918 4.285104 3.861976 2.425644 6.105587 2.481668 5.486008 4.784210 1.417236 6.998967 6.717562 1.415085 6.725201 6.158298 0.000000 4.574765 2.568171 3.214982 4.932481 3.896132 5.734791 1.517672 3.376873 6.327306 4.408571 5.798622 6.986287 2.552776 4.798882 7.213259 3.865614 0.000000 3.443781 3.051871 2.189928 4.552694 4.365244 3.989194 3.350242 1.094111 5.823181 5.533159 3.466541 5.420549 4.772300 2.189621 6.159320 5.686454 2.815482 0.000000 3.445098 4.352198 4.549920 2.186381 3.028945 3.991949 5.517568 5.819535 1.095837 3.299067 5.423133 3.470619 5.631330 6.156494 2.195770 4.712446 6.898001 6.736829 0.000000 4.265130 3.482075 4.553498 2.950532 2.184209 5.468107 3.986564 5.947799 3.255853 1.095446 6.686542 5.614558 3.453622 6.862648 4.690441 2.185720 5.503883 6.510624 2.810090 0.000000 3.433091 5.415505 3.967933 4.702458 5.759422 2.203527 6.599317 3.479961 5.033720 7.148121 1.096660 2.869898 7.832319 2.171409 4.258160 8.071376 6.836360 4.355936 6.115249 7.645967 0.000000 3.432652 5.764365 4.709596 3.956545 5.401264 2.202666 7.165144 5.032847 3.477248 6.566238 2.868535 1.096593 8.060774 4.255080 2.171156 7.814075 7.924471 6.110908 4.361188 6.671257 2.727199 0.000000 5.738076 3.420051 4.799404 5.365741 3.906310 7.133216 2.176807 5.585800 6.545928 3.447084 7.669602 8.060692 1.096813 7.000637 7.797569 2.172238 2.744124 5.356997 6.687686 4.348578 8.764733 9.128303 0.000000 3.862193 4.835602 3.429731 5.284719 5.765506 3.448169 5.594768 2.185248 6.169299 7.133054 2.159214 4.726927 6.995705 1.096146 5.910235 7.656247 5.298834 2.493889 7.242674 7.923168 2.480918 4.985813 7.719726 0.000000 3.867129 5.767991 5.292561 3.425506 4.822651 3.450802 7.140436 6.171092 2.186130 5.558056 4.728466 2.160291 7.627562 5.909420 1.096134 6.959834 8.281146 7.244974 2.505506 5.268339 4.987311 2.480220 8.722288 6.861467 0.000000 5.737753 3.918560 5.379695 4.789060 3.422431 7.128363 3.464003 6.577716 5.547217 2.181247 8.070744 7.646162 2.174007 7.820789 6.964415 1.095873 4.726532 6.744276 5.290977 2.516972 9.135664 8.740519 2.487833 8.750614 7.675816 0.000000 4.595267 2.901702 3.216575 5.130640 4.267766 5.625575 2.180912 3.116245 6.514051 4.928962 5.536744 6.929279 3.289812 4.456919 7.280825 4.520188 1.106904 2.448340 7.165214 6.006184 6.527078 7.808043 3.515633 4.856403 8.358718 5.407978 0.000000 4.596137 2.902183 3.217505 5.131226 4.268104 5.626537 2.180901 3.117354 6.514609 4.928949 5.537804 6.930158 3.289357 4.458023 7.281542 4.519843 1.106913 2.449469 7.165631 6.006174 6.528149 7.808964 3.514892 4.857501 8.359409 5.407473 1.782786 0.000000 5.619394 3.476253 4.293637 5.844812 4.662768 6.818992 2.174175 4.467291 7.218525 4.901027 6.901434 8.042280 2.642816 5.878587 8.192756 4.056813 1.103714 3.826793 7.691650 5.972772 7.935284 9.000148 2.368699 6.320627 9.242619 4.718846 1.785065 1.785062 0.000000 0.8322018 0.4360353 0.2866409 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= 192 192 192 192 192 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 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= 7441 LenP2D= 25371. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 8.86D-05 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= 191 191 191 191 191 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -653.896953405339 -653.982514817162 -0.085561411824 -654.120756695712 -0.138241878550 -654.114903723162 0.005852972550 -654.129073953220 -0.014170230058 -654.129773288678 -0.000699335458 -654.129811000343 -0.000037711665 -654.129816766303 -0.000005765959 -654.129809743498 0.000007022804 -654.129809560522 0.000000182976 -654.129809969513 -0.000000408991 -654.129810055881 -0.000000086368 -654.129810067587 -0.000000011706 -654.129810068361 -0.000000000774 -654.129810068409 -0.000000000048 -654.129810068422 -0.000000000013 -654.129810068 16 6.519015113997e+02 -3.677190602559e+03 1.291948601280e+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= 402653184 MDV= 223621271 LenX= 223621271 LenY= 223583194 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. 7.66837968e-02 1.70381412e-01 -6.93260020e-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 0.010448112 0.001075229 0.000027984 0.008050086 -0.005394397 -0.000001771 -0.021537754 0.026075400 -0.000046869 -0.007904510 -0.029691278 -0.000010841 0.004854906 0.002539321 0.000036479 0.002054628 0.000037945 0.000019368 -0.014742939 0.009155313 -0.000006305 -0.007686972 0.010008291 0.000020667 -0.008328695 -0.010621472 -0.000018940 -0.002273344 -0.010895568 -0.000002930 0.003389478 0.024280707 -0.000022016 0.011196957 -0.020738133 0.000007784 -0.010081997 -0.015733702 0.000002790 0.023543014 -0.004201497 -0.000004323 0.019764054 0.009706922 -0.000006620 -0.012880430 -0.000450493 -0.000004741 -0.005465058 0.007762920 -0.000017954 -0.005231206 0.004547399 0.000004333 -0.002257510 -0.007052578 0.000006974 0.001356303 -0.007201728 -0.000001036 0.006506625 0.001489596 0.000001179 0.006537681 0.000703424 -0.000002729 -0.004607917 0.003792760 0.000001540 0.002199614 0.005120256 0.000000456 0.003856844 -0.003980683 -0.000000525 -0.005123833 -0.003492486 -0.000003049 0.004728524 0.006707713 0.003669011 0.004707131 0.006697217 -0.003643943 -0.005071795 -0.000246394 -0.000003971 0.029691278 0.008629415 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -654.143522731957 -654.143651213570 -0.000128481613 -654.143611834757 0.000039378813 -654.143665641987 -0.000053807230 -654.143668175270 -0.000002533283 -654.143692594058 -0.000024418788 -654.143692662910 -0.000000068852 -654.143692747347 -0.000000084436 -654.143692836516 -0.000000089169 -654.143692850565 -0.000000014049 -654.143692851141 -0.000000000576 -654.143692851156 -0.000000000015 -654.143692851177 -0.000000000022 -654.143692851 13 6.506811680168e+02 -3.638200206130e+03 1.273167725327e+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= 402653184 MDV= 223621271 LenX= 223621271 LenY= 223583194 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. (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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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 1.17426 0.81361 0.74516 0.50614 0.93087 0.91833 0.79110 0.01228 0.39649 0.23495 1.17433 0.81369 0.74636 0.50964 0.91310 0.90165 0.79331 -0.09193 -0.05238 0.22985 1.17434 0.81370 0.75396 0.42966 0.90533 0.93354 0.76975 -0.15228 -0.10430 0.21237 1.17433 0.81371 0.75494 0.41892 0.91061 0.93169 0.77148 -0.16061 -0.10308 0.21288 1.17435 0.81373 0.75222 0.44538 0.90793 0.91744 0.77920 -0.13242 -0.18956 0.22531 1.17433 0.81381 0.75588 0.43495 0.92601 0.92283 0.76920 -0.33481 -0.21289 0.20021 1.17439 0.81388 0.75404 0.41466 0.92030 0.90201 0.75589 -0.21358 -0.08081 0.20275 1.17438 0.81400 0.75086 0.58335 0.92140 0.93812 0.74952 0.11539 0.09408 0.25054 1.17438 0.81402 0.75102 0.57102 0.91209 0.94625 0.75049 0.09196 0.17199 0.24260 1.17435 0.81403 0.74893 0.56493 0.91562 0.94248 0.76470 0.08143 0.21128 0.24732 1.17439 0.81401 0.75186 0.57311 0.93995 0.91049 0.75378 0.19522 0.07606 0.25127 1.17439 0.81402 0.75266 0.56147 0.93730 0.91255 0.75416 0.18230 0.09794 0.25195 1.17440 0.81404 0.75248 0.55068 0.92736 0.91363 0.76634 0.17450 0.10822 0.25989 1.17442 0.81411 0.75407 0.51751 0.90703 0.93810 0.75444 -0.02507 0.15106 0.25225 1.17442 0.81413 0.75556 0.51341 0.91250 0.93171 0.75454 0.01704 0.09144 0.25194 1.17442 0.81413 0.75539 0.51492 0.92497 0.92158 0.75526 0.06162 0.05688 0.24921 1.17419 0.81428 0.72205 0.73256 0.93244 0.87739 0.92288 0.26089 0.16208 0.22711 0.51778 0.22984 0.51583 0.23537 0.51661 0.23151 0.51487 0.24696 0.51489 0.24713 0.51645 0.25599 0.51594 0.26366 0.51580 0.26272 0.51610 0.25802 0.50804 0.25867 0.50803 0.25866 0.51159 0.25935 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 -0.523174 0.062374 0.263925 0.275115 0.306428 0.550480 0.356473 -0.391647 -0.425830 -0.465066 -0.440127 -0.438739 -0.441547 -0.237909 -0.216702 -0.228374 -0.825858 0.252376 0.248794 0.251885 0.238174 0.237980 0.227567 0.220399 0.221476 0.225879 0.233286 0.233306 0.229055 0.00000 7.25490606e-02 1.71691177e-01 -1.28860569e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1844 0.4364 -0.0003 0.4738 -84.0318 -83.3240 -105.9489 -1.3021 -0.0001 0.0000 7.0697 7.7776 -14.8473 -1.3021 -0.0001 0.0000 18.8564 -13.9650 0.0384 5.6386 -1.6706 0.0071 1.6687 0.2103 0.0073 -0.0009 -2901.5695 -1604.4160 -125.8674 25.7890 -0.0125 34.2864 -0.0091 0.0033 -0.0147 -752.6426 -633.9945 -351.1524 0.0024 0.0002 -0.9754 0 -654.1436929 8.691E-9 6.661E-4 5.2561789,5.7824347,-11.0386136,-0.9680823,-0.0000766,0.0000262 C01 [X(C17H12)] 0.0725491 0.1716912 -0.0001289 @ 0.002445912 0.000246486 -0.000010203 0.000896564 -0.001911056 0.000002318 -0.001434895 0.001668463 -0.000001823 -0.000201272 -0.001821444 0.000008379 -0.000212330 0.001848405 -0.000009297 -0.001968577 -0.000415983 -0.000001297 -0.000838339 0.000242630 0.000003352 -0.000127082 -0.000784628 0.000004544 -0.000972138 0.000857400 0.000002986 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AuxInfo=1/0/N:17,16,15,14,13,12,11,10,9,8,7,6,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:29C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;s1s2;s1;s2s4;s1;s2;s3;s4;s5;s6;s6;s7;s8s11;s9s12;s10s13;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000146751 EM64L-G09RevD.01 20-Jul-2017 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:17,16,15,14,13,12,11,10,9,8,7,6,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:29C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;s1s2;s1;s2s4;s1;s2;s3;s4;s5;s6;s6;s7;s8s11;s9s12;s10s13;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9697.inp" -scrdir="/scratch/" chk=000146751-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 000146751 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| 0.002416 0.000666 0.011826 0.003163 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -3.502695e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1060.2076468156 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:17,16,15,14,13,12,11,10,9,8,7,6,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:29C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;s1s2;s1;s2s4;s1;s2;s3;s4;s5;s6;s6;s7;s8s11;s9s12;s10s13;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.338297 0.000000 1.433497 1.487366 0.000000 1.429753 2.373805 2.364112 0.000000 2.331852 1.447965 2.370761 1.482211 0.000000 1.420044 3.715735 2.526159 2.517591 3.706948 0.000000 3.732711 1.415123 2.646965 3.718457 2.488636 5.073886 0.000000 2.429731 2.677841 1.402892 3.663741 3.763608 2.896035 3.432040 0.000000 2.433389 3.762088 3.667334 1.400542 2.663761 2.896674 5.068543 4.852326 0.000000 3.715044 2.481499 3.708749 2.627853 1.405714 5.051408 2.891154 5.067024 3.395573 0.000000 2.426788 4.320644 2.871659 3.779235 4.724333 1.437329 5.506721 2.494022 4.327296 6.124169 0.000000 2.426948 4.728404 3.785886 2.860326 4.306354 1.437378 6.139108 4.326474 2.491657 5.474143 2.577669 0.000000 4.698210 2.425133 3.871786 4.270161 2.809652 6.107241 1.423432 4.818689 5.453872 2.461391 6.735923 6.986255 0.000000 2.766049 3.908061 2.445270 4.189330 4.724685 2.460104 4.832247 1.437746 5.089600 6.109962 1.405342 3.825597 6.188321 0.000000 2.770995 4.727493 4.197171 2.438866 3.894309 2.463528 6.118985 5.091712 1.436484 4.796279 3.828420 1.406486 6.700875 4.915062 0.000000 4.699509 2.822918 4.285104 3.861975 2.425644 6.105587 2.481668 5.486009 4.784210 1.417235 6.998967 6.717561 1.415086 6.725201 6.158298 0.000000 4.574766 2.568171 3.214982 4.932482 3.896132 5.734791 1.517673 3.376874 6.327306 4.408571 5.798622 6.986287 2.552776 4.798882 7.213259 3.865614 0.000000 3.443781 3.051870 2.189928 4.552694 4.365243 3.989193 3.350242 1.094111 5.823181 5.533158 3.466541 5.420549 4.772300 2.189621 6.159319 5.686454 2.815482 0.000000 3.445098 4.352198 4.549920 2.186380 3.028945 3.991948 5.517569 5.819535 1.095838 3.299067 5.423133 3.470619 5.631331 6.156494 2.195770 4.712446 6.898001 6.736828 0.000000 4.265130 3.482075 4.553497 2.950532 2.184209 5.468107 3.986564 5.947799 3.255853 1.095447 6.686542 5.614558 3.453622 6.862648 4.690441 2.185720 5.503883 6.510623 2.810090 0.000000 3.433092 5.415506 3.967933 4.702459 5.759422 2.203527 6.599318 3.479961 5.033720 7.148121 1.096660 2.869899 7.832320 2.171410 4.258161 8.071377 6.836361 4.355937 6.115250 7.645967 0.000000 3.432652 5.764365 4.709595 3.956546 5.401263 2.202666 7.165144 5.032847 3.477247 6.566238 2.868535 1.096593 8.060775 4.255080 2.171156 7.814075 7.924472 6.110908 4.361188 6.671257 2.727199 0.000000 5.738076 3.420050 4.799404 5.365740 3.906310 7.133216 2.176807 5.585801 6.545928 3.447083 7.669602 8.060691 1.096813 7.000637 7.797569 2.172238 2.744124 5.356997 6.687686 4.348578 8.764733 9.128303 0.000000 3.862193 4.835601 3.429731 5.284719 5.765505 3.448168 5.594768 2.185247 6.169298 7.133053 2.159213 4.726927 6.995705 1.096145 5.910234 7.656247 5.298834 2.493889 7.242673 7.923168 2.480918 4.985813 7.719726 0.000000 3.867129 5.767992 5.292561 3.425506 4.822651 3.450803 7.140436 6.171092 2.186129 5.558056 4.728466 2.160292 7.627562 5.909420 1.096135 6.959833 8.281146 7.244974 2.505506 5.268339 4.987312 2.480221 8.722287 6.861467 0.000000 5.737753 3.918560 5.379695 4.789060 3.422431 7.128362 3.464003 6.577716 5.547217 2.181247 8.070744 7.646161 2.174007 7.820789 6.964415 1.095873 4.726532 6.744276 5.290976 2.516972 9.135665 8.740519 2.487833 8.750613 7.675816 0.000000 4.595268 2.901702 3.216576 5.130640 4.267766 5.625575 2.180912 3.116246 6.514051 4.928962 5.536743 6.929279 3.289813 4.456918 7.280825 4.520189 1.106905 2.448339 7.165215 6.006185 6.527079 7.808043 3.515634 4.856402 8.358718 5.407979 0.000000 4.596137 2.902183 3.217505 5.131226 4.268104 5.626536 2.180901 3.117354 6.514609 4.928949 5.537803 6.930158 3.289357 4.458023 7.281542 4.519844 1.106913 2.449468 7.165631 6.006175 6.528149 7.808964 3.514892 4.857501 8.359409 5.407473 1.782786 0.000000 5.619395 3.476254 4.293638 5.844813 4.662769 6.818992 2.174175 4.467291 7.218525 4.901027 6.901434 8.042280 2.642816 5.878587 8.192756 4.056814 1.103714 3.826793 7.691651 5.972772 7.935285 9.000148 2.368699 6.320627 9.242619 4.718846 1.785066 1.785063 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:17,16,15,14,13,12,11,10,9,8,7,6,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:29C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;s1s2;s1;s2s4;s1;s2;s3;s4;s5;s6;s6;s7;s8s11;s9s12;s10s13;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8322018 0.4360354 0.2866409 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= 7441 LenP2D= 25371. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 8.86D-05 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= 191 191 191 191 191 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -653.936723072542 -654.013291910419 -0.076568837876 -654.140554037604 -0.127262127186 -654.138590123988 0.001963913617 -654.143552489887 -0.004962365899 -654.143785109147 -0.000232619260 -654.143802898464 -0.000017789318 -654.143808752664 -0.000005854200 -654.143729841085 0.000078911580 -654.143729903786 -0.000000062701 -654.143729984279 -0.000000080494 -654.143730090540 -0.000000106261 -654.143730096515 -0.000000005974 -654.143730097020 -0.000000000505 -654.143730097052 -0.000000000032 -654.143730097072 -0.000000000020 -654.143730097 16 6.506809157988e+02 -3.638199832764e+03 1.273167540053e+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=182614050. 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= 9.98D+02 2.42D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 8.68D-15 1.11D-09 XBig12= 1.60D+02 2.55D+00. 87 vectors produced by pass 2 Test12= 8.68D-15 1.11D-09 XBig12= 1.31D+00 1.32D-01. 87 vectors produced by pass 3 Test12= 8.68D-15 1.11D-09 XBig12= 4.72D-04 2.18D-03. 68 vectors produced by pass 4 Test12= 8.68D-15 1.11D-09 XBig12= 6.44D-08 2.64D-05. 15 vectors produced by pass 5 Test12= 8.68D-15 1.11D-09 XBig12= 8.61D-12 3.32D-07. 2 vectors produced by pass 6 Test12= 8.68D-15 1.11D-09 XBig12= 5.34D-15 8.88D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 433 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 192.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 278.229 -5.436 225.444 0.001 -0.001 73.411 608.148 -17.972 527.410 0.003 -0.002 114.274 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1908S 2017-07-20T15:15:28.000+02:00 -9.91749 -9.91652 -9.91401 -9.91386 -9.91353 -9.91212 -9.91207 -9.91202 -9.91172 -9.91168 -9.91052 -9.90891 -9.90397 -9.90341 -9.90117 -9.89855 -9.89350 -0.81795 -0.77488 -0.74860 -0.73026 -0.70135 -0.67657 -0.65550 -0.64811 -0.61980 -0.57815 -0.56942 -0.53992 -0.53177 -0.49747 -0.46443 -0.45441 -0.44985 -0.43758 -0.41366 -0.39524 -0.38382 -0.37952 -0.37578 -0.37104 -0.36517 -0.36066 -0.35978 -0.34169 -0.33477 -0.31627 -0.30791 -0.30367 -0.29652 -0.28895 -0.28623 -0.26976 -0.23153 -0.22557 -0.19656 -0.19265 -0.09444 -0.04855 -0.03638 -0.01183 0.01772 0.04420 0.08251 0.09704 0.10139 0.10958 0.12280 0.12409 0.12516 0.13106 0.13990 0.14617 0.14798 0.15331 0.15607 0.18293 0.18370 0.18523 0.20167 0.20581 0.20849 0.21737 0.22483 0.23173 0.24262 0.25237 0.25849 0.26629 0.27377 0.28023 0.28280 0.28628 0.30307 0.30893 0.31842 0.32085 0.32633 0.33312 0.33884 0.34682 0.34795 0.35315 0.35924 0.36494 0.37304 0.37561 0.38324 0.38366 0.39189 0.39517 0.39938 0.41008 0.41266 0.41545 0.42408 0.42665 0.42781 0.44225 0.45401 0.46465 0.47238 0.47593 0.49133 0.51656 0.51712 0.53280 0.55185 0.58090 0.58294 0.58828 0.59871 0.60048 0.60368 0.61706 0.63194 0.63736 0.65957 0.67113 0.70232 0.70842 0.72632 0.74369 0.75589 0.81676 0.85394 0.86752 0.89613 0.91148 0.93605 0.94787 0.96192 0.97092 0.97765 0.98335 1.00277 1.01266 1.02404 1.08160 1.08333 1.09703 1.13292 1.13794 1.16053 1.16348 1.17406 1.19767 1.20007 1.23145 1.24990 1.26534 1.28218 1.31469 1.37743 1.42804 1.45568 1.45818 22.25200 22.46939 22.48714 22.55067 22.58463 22.60370 22.61290 22.62740 22.64311 22.66856 22.68888 22.72987 22.73738 22.75511 22.77432 22.81710 22.83736 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 -0.523330 0.062249 0.263815 0.275153 0.306683 0.550512 0.356421 -0.391626 -0.425846 -0.465066 -0.440119 -0.438723 -0.441551 -0.237902 -0.216695 -0.228372 -0.825842 0.252381 0.248797 0.251889 0.238174 0.237981 0.227568 0.220404 0.221475 0.225889 0.233302 0.233322 0.229054 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 -0.523330 0.062249 0.263815 0.275153 0.306683 0.550512 0.356421 -0.139245 -0.177049 -0.213176 -0.201945 -0.200742 -0.213984 -0.017497 0.004780 -0.002483 -0.130165 0.00000 -6.63224899e-02 1.74232465e-01 1.28578804e-04 2.78228725e+02 -5.43632952e+00 2.25443855e+02 1.12061963e-03 -5.91232565e-04 7.34109808e+01 -0.0006 -0.0002 0.0003 10.3774 14.1990 17.3598 85.8091 106.8825 167.2435 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 85.8041 106.8770 167.2424 185.0528 190.6989 211.4593 260.3384 298.5747 307.0584 358.6018 432.9735 459.9916 463.8613 485.1944 515.1248 531.0607 559.9036 575.9262 589.3175 617.7917 641.3463 654.9573 749.6658 752.9428 773.0002 789.9818 795.5493 810.6165 810.7898 856.5829 907.2278 916.8386 923.3946 926.7779 972.0606 975.1927 979.3472 986.9285 1004.8610 1043.3159 1044.0474 1048.5090 1073.0979 1115.8798 1156.1612 1176.4761 1189.0123 1199.4627 1233.8275 1250.3550 1265.1521 1287.5783 1344.5788 1386.7777 1395.1641 1397.4743 1408.0849 1425.3314 1451.4047 1466.7422 1471.2521 1475.6653 1483.8136 1496.2674 1588.8164 1602.2737 1611.2137 1613.2857 1626.6985 2968.8882 3046.2190 3078.9780 3118.8539 3122.1346 3123.5312 3131.9726 3134.8440 3144.4910 3153.8518 3155.1990 3164.4970 3.5359 4.5869 2.0523 3.9287 1.4204 3.3011 3.2327 3.5695 4.7478 4.8838 4.2955 4.7636 3.2036 5.2563 3.4214 5.4219 6.0464 3.4330 5.8145 7.4255 3.6507 3.1372 1.5668 6.0212 1.3212 1.5734 5.2518 5.8270 2.5155 3.1052 1.3517 1.4720 3.6448 1.4800 3.0169 1.3679 1.3544 1.3770 2.7078 2.2962 1.5612 1.9937 2.0086 2.0111 1.5174 1.1717 1.7166 1.3249 1.6940 2.6328 1.9507 2.6827 2.7479 2.3396 3.1674 1.3802 3.3855 2.3184 3.3130 4.4156 1.0460 2.6474 1.3809 3.6974 7.0024 7.1512 8.1716 6.8369 7.6101 1.0374 1.0976 1.0982 1.0862 1.0860 1.0863 1.0914 1.0920 1.0933 1.0989 1.0984 1.0958 0.0153 0.0309 0.0338 0.0793 0.0304 0.0870 0.1291 0.1875 0.2637 0.3700 0.4744 0.5939 0.4061 0.7291 0.5349 0.9009 1.1168 0.6709 1.1898 1.6698 0.8847 0.7929 0.5188 2.0112 0.4651 0.5785 1.9584 2.2560 0.9743 1.3424 0.6555 0.7290 1.8310 0.7490 1.6796 0.7665 0.7654 0.7902 1.6109 1.4726 1.0027 1.2914 1.3628 1.4754 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