Gaussian 09 GINC-KIMIK2025 CBGUSER 000233042 EM64L-G09RevD.01 14-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 226.16599999999988 0 1 AuxInfo=1/0/N:18,13,14,15,16,9,10,11,12,17,5,6,7,8,4,3,2,1/E:(2,3)(4,5)(6,7)(8,9)(11,12)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1/rA:31OO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;s3;s4;s4;s1s5;s1s6;s5;s6;s7;s8;s9;s10;s11s13;s12s14;s2s3;s17;s4;s3;s9;s10;s11;s12;s13;s14;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27679.inp" -scrdir="/scratch/" chk=000233042.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000233042 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 2 3 3 3 4 4 4 5 5 6 6 7 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 17 18 18 18 7 8 17 4 17 20 5 6 19 7 9 8 10 11 12 13 21 14 22 15 23 16 24 15 25 16 26 27 28 18 29 30 31 1.3916 1.3968 1.221 1.4925 1.3986 1.0144 1.5095 1.512 1.1308 1.4023 1.4038 1.4003 1.4036 1.4049 1.4032 1.3949 1.0915 1.3954 1.0965 1.3923 1.0879 1.3936 1.0873 1.4036 1.0882 1.403 1.0884 1.0905 1.0902 1.5025 1.103 1.0979 1.0975 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 7 4 4 17 3 3 3 5 5 6 4 4 7 4 4 8 1 1 5 1 1 6 5 5 13 6 6 14 7 7 15 8 8 16 9 9 15 10 10 16 11 11 13 12 12 14 2 2 3 17 17 17 29 29 30 1 3 3 3 4 4 4 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 18 18 18 18 18 18 8 17 20 20 5 6 19 6 19 19 7 9 9 8 10 10 5 11 11 6 12 12 13 21 21 14 22 22 15 23 23 16 24 24 15 25 25 16 26 26 13 27 27 14 28 28 3 18 18 29 30 31 30 31 31 117.3705 120.8432 116.5555 121.9461 108.2196 109.8325 107.8668 111.6353 110.1756 109.0345 121.2326 121.024 117.7409 121.4433 120.7587 117.7953 123.645 113.6544 122.7006 123.3189 113.7729 122.9075 120.5825 119.2721 120.1448 120.4162 119.052 120.5312 118.1016 119.8457 122.0522 117.9025 120.0469 122.0502 120.3674 119.9319 119.7007 120.4349 119.8067 119.7584 120.5013 119.7155 119.7827 120.5357 119.6513 119.8124 120.68 124.0672 115.2448 109.7738 112.1512 112.6669 106.9351 107.0336 107.9924 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 7 7 17 17 17 20 20 20 4 4 20 20 3 3 6 6 19 19 3 3 5 5 19 19 4 4 9 9 4 4 7 7 4 4 10 10 4 4 8 8 1 1 5 5 1 1 6 6 5 5 21 21 6 6 22 22 7 7 23 23 8 8 24 24 9 9 25 25 10 10 26 26 2 2 2 3 3 3 1 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 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 14 14 14 14 17 17 17 17 17 17 7 7 8 8 4 4 4 4 4 4 17 17 17 17 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 18 18 18 18 18 18 5 11 6 12 5 6 19 5 6 19 2 18 2 18 7 9 7 9 7 9 8 10 8 10 8 10 1 11 1 11 13 21 13 21 1 12 1 12 14 22 14 22 15 23 15 23 16 24 16 24 15 25 15 25 16 26 16 26 13 27 13 27 14 28 14 28 11 27 11 27 12 28 12 28 29 30 31 29 30 31 7.9563 -172.0104 -7.7166 171.979 148.2971 -89.6063 29.1137 -40.8041 81.2925 -159.9876 -2.9723 178.018 -173.3736 7.6167 110.7804 -68.6236 -10.2043 170.3918 -131.5053 49.0907 -109.6142 69.7819 10.4267 -170.1772 132.3876 -48.2162 1.487 -178.5493 -179.0901 0.8736 178.7423 -0.9863 -0.6819 179.5895 -1.9366 178.3952 178.65 -1.0182 -178.6091 1.1118 0.8085 -179.4706 179.5342 -0.2055 -0.4328 179.8275 -179.2229 0.532 0.4741 -179.7709 0.0764 179.9811 179.8026 -0.2927 -0.0903 179.9774 -179.807 0.2607 -0.2096 -179.9616 179.524 -0.228 0.2882 -179.9876 -179.4615 0.2627 0.3846 -179.8636 -179.5203 0.2315 -0.4767 179.7995 179.4557 -0.2681 -3.9266 114.7954 -123.1018 175.0453 -66.2327 55.87 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 178 186 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 31 31 31 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= 9045 NPrTT= 46777 LenC2= 8276 LenP2D= 27618. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 5.45D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 178 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00040 0.00108 0.00178 0.00927 0.01419 0.01512 0.01706 0.01789 0.01836 0.02012 0.02024 0.02072 0.02077 0.02079 0.02086 0.02104 0.02108 0.02110 0.02113 0.02118 0.02134 0.02140 0.02143 0.04526 0.04858 0.06342 0.06824 0.07036 0.07863 0.13964 0.15560 0.15894 0.15999 0.16000 0.16001 0.16004 0.16018 0.16026 0.16073 0.16161 0.16309 0.17244 0.20539 0.21894 0.22010 0.22298 0.22501 0.23000 0.24039 0.24532 0.24667 0.25161 0.26232 0.28200 0.30193 0.30943 0.31203 0.31688 0.33352 0.33935 0.34028 0.34313 0.34578 0.34655 0.34766 0.34806 0.35004 0.35049 0.35088 0.35237 0.38559 0.41358 0.41629 0.41708 0.43899 0.44264 0.45021 0.45247 0.45280 0.45673 0.45917 0.45940 0.46142 0.46515 0.46951 0.52078 0.82898 RFO step: Lambda=-1.00548261D-08. 1 2 3 0.00112437 0.00000167 0.00000000 0.00000186 0.00000099 0.00000099 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 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 2.66935 2.67362 2.40213 2.81395 2.62053 1.93133 2.88016 2.88447 2.09301 2.67557 2.67814 2.67319 2.67818 2.66960 2.66849 2.66277 2.07209 2.66303 2.07197 2.66032 2.06739 2.66112 2.06742 2.67991 2.06878 2.67978 2.06884 2.06969 2.06977 2.88215 2.08517 2.08610 2.08548 2.06514 2.13194 2.05471 2.09602 1.92668 1.94134 1.80407 1.95219 1.92634 1.90775 2.12271 2.10417 2.05614 2.12432 2.10080 2.05787 2.14328 2.01498 2.12492 2.14049 2.01626 2.12641 2.11801 2.06737 2.09779 2.11500 2.06650 2.10168 2.08302 2.07394 2.12620 2.08096 2.07577 2.12642 2.08803 2.09687 2.09828 2.08951 2.09596 2.09771 2.09611 2.08864 2.09841 2.09644 2.08818 2.09854 2.13106 2.13368 2.01844 1.90198 1.90350 1.98268 1.87002 1.90204 1.90034 0.10229 -3.03616 -0.09826 3.03732 2.24159 -1.86379 0.18147 -0.93414 1.24367 -2.99426 -0.00295 3.13821 -3.10962 0.03155 2.00271 -1.11900 -0.16890 2.99259 -2.29697 0.86451 -1.99064 1.12919 0.17276 -2.99059 2.31147 -0.85188 0.04019 -3.10474 -3.12077 0.01749 3.11054 -0.02448 -0.01190 3.13626 -0.04796 3.10002 3.11488 -0.02033 -3.10635 0.03265 0.01430 -3.12988 3.12850 -0.00607 -0.00998 3.13863 -3.12449 0.00942 0.01114 -3.13813 -0.00100 3.13923 3.13391 -0.00904 0.00064 -3.13900 -3.13831 0.00524 -0.00352 -3.13830 3.13083 -0.00395 0.00449 3.13845 -3.12918 0.00477 0.00890 -3.13955 -3.13133 0.00341 -0.01026 3.13901 3.12938 -0.00453 -0.97163 1.06439 -3.09575 2.17039 -2.07678 0.04627 0.00001 -0.00001 -0.00002 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00003 -0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00012 0.00014 -0.00011 0.00009 -0.00025 -0.00015 0.00021 0.00023 -0.00124 -0.00124 -0.00118 -0.00145 -0.00145 -0.00139 0.00006 0.00032 0.00027 0.00053 0.00030 0.00025 0.00025 0.00020 0.00031 0.00025 -0.00036 -0.00031 -0.00029 -0.00024 -0.00041 -0.00036 0.00001 -0.00009 0.00006 -0.00004 0.00011 0.00003 0.00006 -0.00003 0.00007 0.00005 0.00002 0.00000 -0.00006 -0.00003 -0.00001 0.00002 -0.00008 -0.00007 0.00001 0.00002 -0.00004 0.00000 -0.00002 0.00002 -0.00005 -0.00005 0.00004 0.00004 0.00004 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00005 0.00003 0.00000 -0.00002 0.00002 0.00001 0.00002 0.00001 -0.00006 -0.00004 -0.00003 -0.00001 -0.00240 -0.00223 -0.00216 -0.00267 -0.00250 -0.00243 2.66940 2.67355 2.40210 2.81382 2.62059 1.93133 2.88021 2.88447 2.09304 2.67554 2.67814 2.67321 2.67818 2.66959 2.66850 2.66277 2.07209 2.66302 2.07197 2.66031 2.06739 2.66111 2.06743 2.67992 2.06879 2.67979 2.06883 2.06969 2.06977 2.88221 2.08520 2.08604 2.08550 2.06512 2.13201 2.05475 2.09592 1.92675 1.94137 1.80408 1.95214 1.92626 1.90778 2.12276 2.10414 2.05612 2.12436 2.10077 2.05786 2.14328 2.01494 2.12495 2.14053 2.01626 2.12638 2.11802 2.06738 2.09777 2.11503 2.06651 2.10165 2.08301 2.07394 2.12622 2.08099 2.07574 2.12643 2.08804 2.09686 2.09828 2.08949 2.09597 2.09772 2.09610 2.08865 2.09841 2.09643 2.08818 2.09855 2.13112 2.13373 2.01833 1.90194 1.90356 1.98257 1.87016 1.90193 1.90043 0.10204 -3.03631 -0.09805 3.03755 2.24034 -1.86503 0.18029 -0.93560 1.24222 -2.99565 -0.00290 3.13854 -3.10936 0.03208 2.00301 -1.11875 -0.16864 2.99279 -2.29666 0.86477 -1.99100 1.12889 0.17247 -2.99083 2.31106 -0.85224 0.04020 -3.10483 -3.12071 0.01745 3.11066 -0.02445 -0.01184 3.13623 -0.04789 3.10007 3.11490 -0.02033 -3.10641 0.03262 0.01429 -3.12986 3.12842 -0.00614 -0.00997 3.13865 -3.12453 0.00942 0.01113 -3.13811 -0.00105 3.13918 3.13395 -0.00900 0.00068 -3.13899 -3.13830 0.00522 -0.00352 -3.13829 3.13082 -0.00395 0.00454 3.13847 -3.12918 0.00476 0.00891 -3.13954 -3.13131 0.00342 -0.01032 3.13898 3.12934 -0.00455 -0.97403 1.06216 -3.09791 2.16772 -2.07928 0.04384 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000005 0.007500 0.001124 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.375968e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 2 3 3 3 4 4 4 5 5 6 6 7 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 17 18 18 18 7 8 17 4 17 20 5 6 19 7 9 8 10 11 12 13 21 14 22 15 23 16 24 15 25 16 26 27 28 18 29 30 31 1.4126 1.4148 1.2712 1.4891 1.3867 1.022 1.5241 1.5264 1.1076 1.4158 1.4172 1.4146 1.4172 1.4127 1.4121 1.4091 1.0965 1.4092 1.0964 1.4078 1.094 1.4082 1.094 1.4181 1.0948 1.4181 1.0948 1.0952 1.0953 1.5252 1.1034 1.1039 1.1036 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 7 4 4 17 3 3 3 5 5 6 4 4 7 4 4 8 1 1 5 1 1 6 5 5 13 6 6 14 7 7 15 8 8 16 9 9 15 10 10 16 11 11 13 12 12 14 2 2 3 17 17 17 29 29 30 1 3 3 3 4 4 4 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 18 18 18 18 18 18 8 17 20 20 5 6 19 6 19 19 7 9 9 8 10 10 5 11 11 6 12 12 13 21 21 14 22 22 15 23 23 16 24 24 15 25 25 16 26 26 13 27 27 14 28 28 3 18 18 29 30 31 30 31 31 118.3237 122.1513 117.7264 120.0934 110.3908 111.2307 103.3656 111.8521 110.3711 109.3058 121.6221 120.5602 117.8082 121.7147 120.367 117.907 122.8012 115.4497 121.7489 122.6413 115.5234 121.8343 121.3533 118.4513 120.1943 121.1806 118.4018 120.4174 119.3482 118.828 121.8225 119.2305 118.9328 121.8352 119.6355 120.1416 120.2228 119.7204 120.0897 120.1898 120.0983 119.6705 120.23 120.117 119.644 120.2376 122.101 122.251 115.648 108.9756 109.0628 113.5995 107.1443 108.9789 108.8816 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 8 8 7 7 17 17 17 20 20 20 4 4 20 20 3 3 6 6 19 19 3 3 5 5 19 19 4 4 9 9 4 4 7 7 4 4 10 10 4 4 8 8 1 1 5 5 1 1 6 6 5 5 21 21 6 6 22 22 7 7 23 23 8 8 24 24 9 9 25 25 10 10 26 26 2 2 2 3 3 1 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 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 14 14 14 14 17 17 17 17 17 7 7 8 8 4 4 4 4 4 4 17 17 17 17 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 18 18 18 18 18 5 11 6 12 5 6 19 5 6 19 2 18 2 18 7 9 7 9 7 9 8 10 8 10 8 10 1 11 1 11 13 21 13 21 1 12 1 12 14 22 14 22 15 23 15 23 16 24 16 24 15 25 15 25 16 26 16 26 13 27 13 27 14 28 14 28 11 27 11 27 12 28 12 28 29 30 31 29 30 5.8609 -173.959 -5.6299 174.0255 128.4335 -106.7873 10.3974 -53.5224 71.2568 -171.5585 -0.1693 179.8065 -178.1682 1.8075 114.7466 -64.1138 -9.677 171.4625 -131.6067 49.5329 -114.0552 64.698 9.8984 -171.3483 132.4376 -48.8091 2.3027 -177.8885 -178.8067 1.0021 178.2209 -1.4027 -0.682 179.6944 -2.7479 177.6181 178.4693 -1.1646 -177.9807 1.8709 0.8192 -179.3292 179.25 -0.3476 -0.572 179.8304 -179.02 0.5397 0.6384 -179.8019 -0.0571 179.8648 179.56 -0.518 0.0368 -179.8514 -179.8118 0.3 -0.2016 -179.8112 179.3834 -0.2261 0.2574 179.8199 -179.289 0.2734 0.5097 -179.883 -179.4122 0.1951 -0.588 179.8522 179.3001 -0.2598 -55.6703 60.9851 -177.3734 124.354 -118.9906 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 226.16599999999988 AuxInfo=1/0/N:18,13,14,15,16,9,10,11,12,17,5,6,7,8,4,3,2,1/E:(2,3)(4,5)(6,7)(8,9)(11,12)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1/rA:31OO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;s3;s4;s4;s1s5;s1s6;s5;s6;s7;s8;s9;s10;s11s13;s12s14;s2s3;s17;s4;s3;s9;s10;s11;s12;s13;s14;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.621980 0.000000 3.882423 2.278009 0.000000 2.959135 2.796950 1.492451 0.000000 2.462802 4.135545 2.432007 1.509475 0.000000 2.461844 3.448227 2.458594 1.511986 2.499515 0.000000 1.391576 5.313071 3.458486 2.537756 1.402330 2.811177 0.000000 1.396795 4.822449 3.475669 2.540845 2.816597 1.400304 2.382177 0.000000 3.708726 4.582472 3.082469 2.536424 1.403806 3.813565 2.402054 4.214676 0.000000 3.710200 3.234787 3.121189 2.535096 3.810803 1.403555 4.208981 2.400794 5.025954 0.000000 2.340695 6.569916 4.644317 3.844650 2.463499 4.209997 1.404860 3.619738 2.815445 5.602065 0.000000 2.345208 5.779245 4.668126 3.847098 4.213728 2.462643 3.618034 1.403151 5.606060 2.817911 4.670142 0.000000 4.154510 5.968697 4.346633 3.818657 2.430854 4.922386 2.766591 5.012933 1.394919 6.226956 2.427387 6.335724 0.000000 4.156730 4.501341 4.385688 3.817780 4.920892 2.429016 5.007612 2.763266 6.227709 1.395376 6.332403 2.428452 7.328607 0.000000 3.622594 6.830365 4.988581 4.327987 2.818713 5.079425 2.398911 4.774033 2.428041 6.465994 1.392291 5.943863 1.403571 7.371766 0.000000 3.627013 5.627419 5.021021 4.328429 5.080842 2.816660 4.771141 2.396085 6.468668 2.428746 5.943278 1.393628 7.374025 1.402983 7.148757 0.000000 5.161539 1.220963 1.398569 2.514692 3.690159 3.294406 4.808693 4.525323 4.147511 3.406714 6.010971 5.561720 5.471293 4.665249 6.272547 5.600286 0.000000 6.201433 2.409021 2.450671 3.851588 4.822173 4.557052 5.854409 5.646263 5.134834 4.618618 6.947984 6.600618 6.330448 5.719217 7.138442 6.613790 1.502474 0.000000 3.838019 2.428896 2.131118 1.130793 2.175919 2.163335 3.339210 3.333234 2.789546 2.762591 4.548093 4.537968 4.132205 4.107042 4.847878 4.829046 2.622466 4.092618 0.000000 3.771436 3.191260 1.014411 2.147117 2.599197 2.915801 3.358488 3.596428 3.219674 3.724272 4.402480 4.755599 4.275962 4.834902 4.769644 5.263004 2.118107 2.627765 3.012354 0.000000 4.610286 4.088284 3.019587 2.736947 2.158849 4.197333 3.394125 4.886343 1.091547 5.216202 3.906981 6.282907 2.160221 6.527597 3.417635 6.978882 3.763718 4.709185 2.659506 3.341027 0.000000 4.612002 2.414459 3.056646 2.730721 4.189318 2.160330 4.878718 3.395725 5.210017 1.096518 6.276369 3.914428 6.521151 2.168867 6.972293 3.425272 2.894166 4.119664 2.622165 3.841572 5.169094 0.000000 2.526371 7.465937 5.506707 4.700431 3.438133 4.792282 2.162928 3.914680 3.902990 6.138392 1.087869 4.695702 3.425767 6.668583 2.174750 6.056221 6.891720 7.797184 5.454354 5.194493 4.994534 6.931583 0.000000 2.533178 6.811515 5.525950 4.703631 4.798371 3.437411 3.916221 2.163049 6.144092 3.904887 4.699189 1.087278 6.674192 3.425994 6.059497 2.175444 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1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 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|30 H 1S|2S|31 H 1S|2S 1.13226 0.85937 0.94363 0.90359 1.01059 1.19040 1.26151 0.16980 0.35332 0.43770 1.13242 0.85927 0.96744 0.84582 1.10650 1.22802 1.08393 0.36367 0.42012 0.24381 1.15923 0.83107 0.82855 0.70919 1.09236 1.02528 0.97838 0.33773 0.22884 0.16880 1.17427 0.81396 0.72027 0.70920 0.89082 0.84321 0.88806 0.05310 0.03516 0.18720 1.17425 0.81389 0.74526 0.37833 0.91231 0.89834 0.82711 -0.12941 -0.13467 0.19957 1.17427 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0.91083 0.90921 0.22677 0.20073 0.19579 0.49692 0.21828 0.49778 0.19727 0.51720 0.22900 0.51062 0.19947 0.51400 0.21904 0.51460 0.22035 0.51888 0.24771 0.51891 0.24777 0.51805 0.24624 0.51850 0.24756 0.50434 0.23600 0.50761 0.24964 0.50815 0.25213 1.4299 -0.2153 -2.5579 2.9384 -95.7584 -99.1158 -105.8933 -6.3597 3.8547 5.6315 4.4975 1.1400 -5.6375 -6.3597 3.8547 5.6315 29.7858 23.9825 -2.9767 4.4435 26.4926 -3.7528 -0.6614 -3.9823 -31.4074 -20.5044 -2865.1902 -2287.8714 -346.1697 -64.0528 -28.3241 -65.1466 22.8876 -8.3747 -7.8036 -887.2562 -638.8169 -472.8526 -7.2773 58.6123 2.7660 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 226.16599999999988 AuxInfo=1/0/N:18,13,14,15,16,9,10,11,12,17,5,6,7,8,4,3,2,1/E:(2,3)(4,5)(6,7)(8,9)(11,12)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1/rA:31OO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;s3;s4;s4;s1s5;s1s6;s5;s6;s7;s8;s9;s10;s11s13;s12s14;s2s3;s17;s4;s3;s9;s10;s11;s12;s13;s14;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.823380 0.000000 3.981395 2.326438 0.000000 2.982648 2.860575 1.489079 0.000000 2.483306 4.049222 2.474225 1.524116 0.000000 2.482298 3.778740 2.488655 1.526397 2.526787 0.000000 1.412557 5.347288 3.545196 2.567180 1.415848 2.850997 0.000000 1.414820 5.153125 3.553633 2.569267 2.854075 1.414593 2.427639 0.000000 3.746388 4.272505 3.096314 2.554975 1.417213 3.850700 2.425962 4.267096 0.000000 3.747334 3.736113 3.116259 2.554536 3.848830 1.417233 4.264068 2.426164 5.070541 0.000000 2.388731 6.515497 4.725492 3.872359 2.470888 4.260109 1.412694 3.684955 2.820919 5.669414 0.000000 2.391117 6.199535 4.736802 3.874353 4.262733 2.470301 3.684634 1.412104 5.672035 2.823349 4.771238 0.000000 4.221548 5.653204 4.391757 3.858075 2.464158 4.985611 2.811352 5.095064 1.409076 6.298724 2.448542 6.440414 0.000000 4.221914 5.065742 4.410528 3.857359 4.983990 2.462210 5.091596 2.809326 6.298693 1.409216 6.437478 2.449081 7.432747 0.000000 3.688494 6.639688 5.064383 4.371539 2.847805 5.146714 2.434542 4.857604 2.443943 6.547018 1.407779 6.058670 1.418148 7.488949 0.000000 3.690324 6.158391 5.079476 4.371976 5.147372 2.846073 4.856016 2.432935 6.548480 2.445057 6.057755 1.408205 7.490756 1.418080 7.276835 0.000000 5.304982 1.271154 1.386723 2.517559 3.620981 3.477769 4.838490 4.735182 3.930357 3.656850 5.986394 5.820679 5.268735 4.970258 6.161294 5.912711 0.000000 6.385403 2.451752 2.465773 3.874026 4.805672 4.720745 5.933046 5.864964 4.980246 4.810674 6.980301 6.864980 6.181052 5.978434 7.082902 6.908449 1.525167 0.000000 3.839992 2.313060 2.050995 1.107575 2.173680 2.162052 3.350706 3.344832 2.800135 2.776940 4.560086 4.551124 4.161246 4.139467 4.879074 4.862952 2.493285 4.003795 0.000000 3.913104 3.236322 1.022014 2.162859 2.747852 2.890062 3.541310 3.646338 3.383933 3.612397 4.611537 4.768364 4.488502 4.739372 5.002646 5.222280 2.094937 2.606162 2.973085 0.000000 4.640057 3.618282 2.979648 2.736925 2.165982 4.215819 3.416579 4.923961 1.096504 5.237043 3.917398 6.328455 2.177600 6.571567 3.440799 7.034801 3.429574 4.442307 2.657916 3.446247 0.000000 4.638951 2.949899 3.001950 2.733482 4.209923 2.165402 4.918057 3.415909 5.233125 1.096439 6.322569 3.919746 6.567477 2.180055 7.029663 3.443035 3.107209 4.251521 2.627102 3.678177 5.167870 0.000000 2.566875 7.476122 5.601548 4.730508 3.447678 4.842314 2.164027 3.975646 3.914508 6.209160 1.094016 4.801895 3.452222 6.779558 2.191553 6.176224 6.915728 7.880020 5.468679 5.403430 5.010895 6.983223 0.000000 2.570919 7.213999 5.610741 4.733178 4.846660 3.447510 3.977482 2.164655 6.212925 3.916963 4.804150 1.094034 6.783993 3.452749 6.178895 2.192085 6.778485 7.781388 5.463066 5.532030 6.989732 5.013241 4.584166 0.000000 5.316075 6.124287 5.116111 4.729745 3.452832 5.968610 3.906078 6.167496 2.175585 7.230822 3.440788 7.523810 1.094753 8.420464 2.184628 8.545790 5.806312 6.607056 4.891301 5.234231 2.510279 7.398811 4.362198 7.877521 0.000000 5.316446 5.436910 5.136924 4.728838 5.966562 3.451164 6.163860 3.904073 7.230575 2.175177 7.520640 3.441090 8.420156 1.094780 8.543702 2.184235 5.464578 6.368374 4.867268 5.507090 7.402839 2.513218 7.872907 4.362389 9.377840 0.000000 4.557477 7.685296 6.121721 5.466722 3.943037 6.207401 3.427448 5.817514 3.438423 7.613284 2.169757 6.937923 2.185103 8.509105 1.095234 8.211293 7.200144 8.056152 5.955501 6.005053 4.349530 8.119156 2.526895 6.936958 2.520630 9.575001 0.000000 4.559875 7.166199 6.136852 5.467180 6.208486 3.941343 5.816555 3.426036 7.615076 3.439343 6.937796 2.169886 8.511405 2.185155 8.211890 1.095274 6.933961 7.863457 5.939165 6.233847 8.124559 4.352002 6.935150 2.527118 9.577593 2.520177 9.101575 0.000000 7.148692 2.746742 3.208571 4.526654 5.297706 5.570536 6.522880 6.735655 5.183895 5.725134 7.456516 7.818247 6.305258 6.955784 7.357868 7.909172 2.153631 1.103425 4.499461 3.411306 4.466230 5.098857 8.419181 8.728169 6.553228 7.337567 8.276072 8.888463 0.000000 6.984271 2.780381 3.177354 4.500363 5.625331 5.087286 6.704493 6.275642 5.943444 4.870014 7.843695 7.110827 7.195720 5.893352 8.054609 6.939429 2.155120 1.103915 4.567289 3.346082 5.417871 4.190525 8.700918 8.072406 7.662284 6.100419 9.054186 7.813321 1.776037 0.000000 6.177236 3.368698 2.578816 4.067590 4.796507 4.840991 5.755279 5.788237 5.011871 5.094472 6.712992 6.767016 6.080782 6.177243 6.850670 6.931764 2.211723 1.103589 4.466611 2.269508 4.646966 4.742744 7.544480 7.589553 6.540116 6.654423 7.774961 7.863274 1.796528 1.795838 0.000000 0.4752439 0.4144382 0.2379853 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= 202 202 202 202 202 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 9045 NPrTT= 46777 LenC2= 8245 LenP2D= 27437. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 5.92D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 201 201 201 202 202 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -783.277850079965 -783.245415253334 0.032434826631 -783.465417782518 -0.220002529185 -783.530010272276 -0.064592489758 -783.586356135770 -0.056345863494 -783.590292550219 -0.003936414448 -783.591054745883 -0.000762195665 -783.591156067573 -0.000101321690 -783.591160738235 -0.000004670662 -783.591210396933 -0.000049658698 -783.591210063991 0.000000332942 -783.591210830162 -0.000000766171 -783.591210949875 -0.000000119713 -783.591210960859 -0.000000010984 -783.591210962775 -0.000000001916 -783.591210962792 -0.000000000017 -783.591210962803 -0.000000000011 -783.591210963 17 7.804965600658e+02 -4.327136707158e+03 1.512436858623e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886341. IVT= 148392 IEndB= 148392 NGot= 939524096 MDV= 712072524 LenX= 712072524 LenY= 712029647 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.62559750e-01 -8.46953303e-02 -1.00636598e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000795749 0.003361412 -0.002168312 -0.033024430 -0.006963029 0.061125939 -0.005264647 -0.004937589 0.010180664 -0.001113545 -0.007450535 0.006317781 -0.004166475 0.000619238 0.003528567 0.003346624 -0.001240198 0.004309722 0.007579232 0.007663444 -0.004118798 -0.000813631 0.010651514 -0.004319969 -0.001051571 -0.005528376 0.002459977 -0.005693282 -0.008069540 0.004729650 0.000227200 -0.000752507 -0.000308820 -0.001045863 -0.000861943 -0.000400635 0.008004597 -0.008291353 0.002833472 -0.010607614 -0.001560276 0.002322760 0.012171250 0.003152113 -0.002045310 -0.007518982 0.010179724 -0.002224494 0.036036549 0.013330610 -0.048305864 -0.007179185 -0.014058730 -0.007502993 0.000158669 0.000978350 -0.016192058 0.002217405 -0.001359555 -0.006585777 -0.001566957 -0.002578939 0.000888618 0.001154763 0.000870509 -0.000059397 -0.000553330 0.003466651 -0.001222618 0.002737757 0.002804396 -0.001367998 0.003340656 -0.003111438 0.001187465 -0.004417036 -0.000387753 0.001109011 0.003394883 0.000824533 -0.000323619 -0.002299468 0.003017117 -0.000373071 0.000412433 0.002037952 0.001946006 -0.000755736 0.004053809 -0.003815172 0.005493986 0.000140386 -0.001604730 0.061125939 0.010793712 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -783.601325228867 -783.601342442504 -0.000017213637 -783.601342354005 0.000000088499 -783.601342505129 -0.000000151124 -783.601342518820 -0.000000013691 -783.601342525646 -0.000000006826 -783.601342525855 -0.000000000209 -783.601342525864 -0.000000000009 -783.601342525860 0.000000000004 -783.601342526 9 7.797347898622e+02 -4.293598632680e+03 1.496059151511e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886341. IVT= 148392 IEndB= 148392 NGot= 939524096 MDV= 712072524 LenX= 712072524 LenY= 712029647 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.815844 -18.733086 -14.031849 -10.005596 -9.976448 -9.974477 -9.959921 -9.927092 -9.924283 -9.917346 -9.915557 -9.915116 -9.914508 -9.912687 -9.911787 -9.911478 -9.909117 -9.906606 -1.000137 -0.947054 -0.852120 -0.792690 -0.783381 -0.728301 -0.702197 -0.685938 -0.675397 -0.667628 -0.618152 -0.584777 -0.571240 -0.546219 -0.542586 -0.514595 -0.504112 -0.474181 -0.443065 -0.437545 -0.428439 -0.422515 -0.420370 -0.401738 -0.399691 -0.391847 -0.390069 -0.378212 -0.366963 -0.360419 -0.343523 -0.342242 -0.340400 -0.338926 -0.324007 -0.320598 -0.304714 -0.303014 -0.289642 -0.242972 -0.239162 -0.233960 -0.216489 -0.207296 -0.193103 -0.057604 -0.050515 -0.042104 -0.023555 -0.020261 0.050278 0.061002 0.082159 0.086720 0.092942 0.103737 0.109308 0.125950 0.128143 0.130890 0.134693 0.136571 0.140091 0.144765 0.148998 0.161081 0.163779 0.177174 0.187874 0.194864 0.205086 0.213741 0.224069 0.231467 0.232642 0.242230 0.244896 0.255533 0.260996 0.266590 0.271431 0.277007 0.278832 0.286380 0.304635 0.313410 0.320497 0.325428 0.328582 0.333419 0.344379 0.353275 0.356329 0.358426 0.361127 0.362500 0.366450 0.376262 0.379758 0.383907 0.396078 0.399227 0.402746 0.407591 0.410327 0.430384 0.435752 0.455462 0.464806 0.472630 0.476539 0.479514 0.495419 0.503799 0.510264 0.528000 0.537785 0.553905 0.576357 0.604042 0.610446 0.615896 0.624785 0.627129 0.629807 0.640590 0.646681 0.685442 0.690021 0.698205 0.705695 0.761506 0.785592 0.805020 0.818753 0.821008 0.839105 0.854665 0.879011 0.906760 0.917084 0.935736 0.948021 0.953646 0.959916 0.965201 0.973498 1.007916 1.016932 1.046939 1.067891 1.074139 1.087471 1.116175 1.135328 1.140989 1.146191 1.166743 1.189482 1.199704 1.215518 1.256307 1.288386 1.319553 1.418762 1.439797 1.488153 1.494868 1.712345 1.774768 22.279526 22.384484 22.402935 22.518886 22.541078 22.562215 22.578089 22.605352 22.626625 22.664753 22.669539 22.677822 22.729271 22.777129 22.780655 31.489216 41.549202 41.558168 29.115167 29.117755 22.045118 15.958862 15.954763 15.954710 15.957190 15.953592 15.953664 15.955992 15.954471 15.955985 15.954242 15.954227 15.955751 15.954428 15.955710 15.955229 2.537764 2.435739 2.057124 1.539828 1.620875 1.581901 1.704205 1.655472 1.527195 1.704276 1.636633 1.703298 1.425899 1.530987 1.622455 1.578517 1.389053 1.262146 1.398454 1.448140 1.450562 1.310993 1.325315 1.199197 1.324447 1.355540 1.352157 1.330142 1.360774 1.333309 1.624829 1.678998 1.849166 1.184010 1.422450 1.375088 1.605242 1.303355 1.869290 1.351585 1.201335 1.296632 1.848022 2.086970 1.861172 1.398292 1.535714 1.455525 1.737678 2.071266 1.705477 1.819003 1.724502 1.371624 1.769729 1.213880 1.385959 1.178529 1.433460 1.250900 1.230718 1.210911 1.321675 1.271605 1.297004 1.393806 1.052712 2.217945 1.774168 1.762345 1.636098 1.361796 0.959175 1.141133 1.811026 1.337098 1.363979 1.365754 1.284343 1.445815 1.550481 1.557613 1.418149 1.213884 1.593044 1.540492 1.684562 1.679015 1.420366 1.826936 1.611284 1.722581 1.865310 1.724470 1.942172 1.692335 1.633671 2.083239 2.052856 1.851441 1.784699 1.700294 2.247378 2.007329 1.962759 1.957050 1.889335 1.785973 1.695473 2.115746 2.207680 2.164403 2.686191 2.253948 2.362925 2.241293 1.918478 1.813908 2.178496 2.259045 2.380808 2.971784 2.447386 2.459980 1.901571 2.382091 1.937101 2.500340 3.024573 2.430081 2.716328 2.487149 2.575505 2.416810 2.712703 2.786971 2.413477 2.686134 2.837493 2.941698 2.849646 2.846770 2.913643 2.819674 2.880231 2.979331 2.850031 2.894729 2.897435 2.765559 2.868339 2.841582 2.795921 2.740503 2.660567 2.749571 2.627450 2.798040 2.626447 2.680021 2.597133 2.900230 2.795973 2.834272 3.626144 3.022067 3.069632 3.276889 5.039068 5.456887 57.407554 57.408079 57.406264 57.409681 57.408549 57.406817 57.403355 57.386612 57.405545 57.396445 57.397376 57.402509 57.391008 57.384055 57.382187 80.074098 105.842212 105.845267 7.797347898622D+02 PT5865.200S 2017-12-14T23:50:46.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.262160 -0.251002 -0.359439 -0.315241 0.315034 0.367447 0.094117 0.094698 -0.386600 -0.380787 -0.369617 -0.370906 -0.260707 -0.269861 -0.218105 -0.218820 0.257836 -0.809852 0.284796 0.304947 0.253808 0.289909 0.266955 0.265047 0.233407 0.233315 0.235712 0.233938 0.259659 0.242748 0.239721 0.00000 -9.97448 -9.95992 -9.92709 -9.92428 -9.91735 -9.91556 -9.91512 -9.91451 -9.91269 -9.91179 -9.91148 -9.90912 -9.90661 -1.00014 -0.94705 -0.85212 -0.79269 -0.78338 -0.72830 -0.70220 -0.68594 -0.67540 -0.66763 -0.61815 -0.58478 -0.57124 -0.54622 -0.54259 -0.51459 -0.50411 -0.47418 -0.44307 -0.43755 -0.42844 -0.42252 -0.42037 -0.40174 -0.39969 -0.39185 -0.39007 -0.37821 -0.36696 -0.36042 -0.34352 -0.34224 -0.34040 -0.33893 -0.32401 -0.32060 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6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 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 30 H 1S 2S 31 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 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|30 H 1S|2S|31 H 1S|2S 1.13229 0.85937 0.94391 0.90995 1.00153 1.17527 1.26842 0.18592 0.35181 0.44857 1.13252 0.85921 0.97104 0.86525 1.08002 1.24823 1.05046 0.39356 0.43964 0.24112 1.15924 0.83105 0.83054 0.70371 1.12402 0.99704 0.97219 0.41024 0.17104 0.15985 1.17427 0.81394 0.72061 0.70613 0.88370 0.84464 0.89693 0.06592 0.02430 0.17905 1.17430 0.81394 0.74551 0.40205 0.90202 0.89557 0.81766 -0.12615 -0.14969 0.20347 1.17431 0.81395 0.74778 0.38676 0.91570 0.88195 0.81549 -0.09023 -0.19047 0.19563 1.17442 0.81379 0.76891 0.36233 0.87804 0.83532 0.82851 -0.05791 0.09584 0.19195 1.17442 0.81379 0.76869 0.36372 0.75108 0.95780 0.83345 0.04726 -0.00775 0.19133 1.17438 0.81402 0.75254 0.56712 0.92106 0.92007 0.77281 0.01654 0.20280 0.23202 1.17438 0.81402 0.75272 0.57202 0.90927 0.93449 0.77126 0.05616 0.15738 0.23044 1.17434 0.81408 0.74999 0.54514 0.90153 0.93116 0.79785 0.05573 0.14996 0.23852 1.17434 0.81408 0.74998 0.54437 0.91805 0.91493 0.79798 0.03216 0.17127 0.24070 1.17439 0.81415 0.75184 0.53152 0.92369 0.90588 0.78313 0.07041 0.07690 0.22831 1.17439 0.81414 0.75160 0.53452 0.93557 0.89557 0.78125 0.16023 -0.01103 0.22694 1.17442 0.81415 0.75571 0.54051 0.93959 0.89414 0.76845 0.13252 -0.01311 0.21299 1.17442 0.81415 0.75567 0.53995 0.91443 0.91896 0.76885 0.02983 0.08755 0.21583 1.17459 0.81421 0.79682 0.22672 0.75100 0.84050 0.87879 0.14000 0.08456 0.02852 1.17419 0.81432 0.72612 0.71568 0.93620 0.91191 0.88925 0.23417 0.20534 0.16828 0.50310 0.20655 0.49386 0.20643 0.51472 0.23350 0.51356 0.22024 0.51142 0.22904 0.51154 0.22979 0.51547 0.25341 0.51550 0.25355 0.51538 0.25110 0.51548 0.25176 0.50376 0.24169 0.50375 0.24253 0.51048 0.27621 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.277035 -0.281034 -0.358900 -0.309481 0.321325 0.349136 0.108802 0.106232 -0.373364 -0.372137 -0.358292 -0.357852 -0.260215 -0.263167 -0.219377 -0.219653 0.264299 -0.775450 0.290349 0.299704 0.251780 0.266199 0.259545 0.258671 0.231118 0.230942 0.233520 0.232766 0.254548 0.253716 0.213301 0.00000 3.42037722e-01 1.23042233e-01 -1.16880714e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8694 0.3127 -2.9708 3.1112 -92.9497 -101.1888 -107.9506 -6.4440 3.9948 7.4484 7.7467 -0.4924 -7.2543 -6.4440 3.9948 7.4484 19.2468 33.7862 -6.7270 2.8682 22.4319 -1.4732 -0.3296 -0.0695 -38.6266 -21.0179 -2770.2635 -2529.2952 -331.1620 -1.2726 -42.7805 -41.2791 66.4166 -26.4550 16.4806 -906.0474 -641.3573 -531.9628 -3.9552 64.8499 17.6054 0 -783.6013425 4.352E-9 1.031E-5 5.7594568,-0.3660832,-5.3933736,-4.7909763,2.9700267,5.5377063 C01 [X(C15H13N1O2)] 0.3420377 0.1230422 -1.1688071 @ -0.000019342 0.000011460 -0.000001002 0.000003109 0.000002522 -0.000013946 0.000027979 0.000026283 0.000011956 -0.000011147 -0.000025470 -0.000021604 -0.000003630 0.000012980 -0.000001096 0.000005054 0.000005660 0.000000070 0.000009725 -0.000017719 -0.000002028 0.000016790 0.000001510 -0.000002803 -0.000000297 0.000000902 -0.000004327 0.000004126 -0.000000511 -0.000003788 -0.000003061 0.000004545 -0.000001148 -0.000009172 -0.000000746 0.000002272 -0.000000978 0.000000277 0.000002484 -0.000005324 -0.000006587 0.000005100 0.000000619 0.000005201 -0.000002739 0.000003523 0.000000917 -0.000006321 -0.000011053 -0.000015790 0.000042194 -0.000035172 -0.000025162 0.000000071 -0.000000435 0.000001377 0.000006764 -0.000008850 -0.000002348 -0.000005604 0.000002940 0.000001132 0.000001820 -0.000001957 -0.000001237 0.000002837 -0.000002088 0.000002740 -0.000002733 -0.000001232 0.000000186 -0.000002984 0.000001221 0.000002697 0.000000610 -0.000000367 -0.000002926 0.000000407 -0.000000635 0.000003222 -0.000002311 -0.000001732 -0.000001381 -0.000002180 0.000018913 0.000003865 0.000001848 0.000012193 0.000006628 -0.000002005 0.000010281 0.000005773 0.000000182 226.16599999999988 AuxInfo=1/0/N:18,13,14,15,16,9,10,11,12,17,5,6,7,8,4,3,2,1/E:(2,3)(4,5)(6,7)(8,9)(11,12)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1/rA:31OO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;s3;s4;s4;s1s5;s1s6;s5;s6;s7;s8;s9;s10;s11s13;s12s14;s2s3;s17;s4;s3;s9;s10;s11;s12;s13;s14;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000233042 EM64L-G09RevD.01 14-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C15H13NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 226.16599999999988 0 1 AuxInfo=1/0/N:18,13,14,15,16,9,10,11,12,17,5,6,7,8,4,3,2,1/E:(2,3)(4,5)(6,7)(8,9)(11,12)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1/rA:31OO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;s3;s4;s4;s1s5;s1s6;s5;s6;s7;s8;s9;s10;s11s13;s12s14;s2s3;s17;s4;s3;s9;s10;s11;s12;s13;s14;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28808.inp" -scrdir="/scratch/" chk=000233042-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 000233042 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000167 0.000040 0.037252 0.008499 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.724276e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1234.2033848940 206 484 206 63 63 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 31 31 31 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 226.16599999999988 AuxInfo=1/0/N:18,13,14,15,16,9,10,11,12,17,5,6,7,8,4,3,2,1/E:(2,3)(4,5)(6,7)(8,9)(11,12)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1/rA:31OO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;s3;s4;s4;s1s5;s1s6;s5;s6;s7;s8;s9;s10;s11s13;s12s14;s2s3;s17;s4;s3;s9;s10;s11;s12;s13;s14;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.823379 0.000000 3.981395 2.326438 0.000000 2.982647 2.860575 1.489079 0.000000 2.483305 4.049222 2.474225 1.524116 0.000000 2.482298 3.778739 2.488655 1.526397 2.526788 0.000000 1.412557 5.347287 3.545196 2.567179 1.415848 2.850997 0.000000 1.414820 5.153125 3.553633 2.569267 2.854076 1.414593 2.427639 0.000000 3.746388 4.272505 3.096314 2.554975 1.417213 3.850700 2.425962 4.267096 0.000000 3.747334 3.736113 3.116259 2.554536 3.848830 1.417233 4.264068 2.426164 5.070541 0.000000 2.388731 6.515497 4.725492 3.872359 2.470888 4.260109 1.412694 3.684955 2.820919 5.669414 0.000000 2.391117 6.199534 4.736801 3.874352 4.262732 2.470301 3.684634 1.412103 5.672034 2.823349 4.771237 0.000000 4.221548 5.653203 4.391756 3.858074 2.464158 4.985611 2.811351 5.095064 1.409076 6.298724 2.448542 6.440413 0.000000 4.221913 5.065741 4.410528 3.857359 4.983990 2.462209 5.091595 2.809326 6.298692 1.409215 6.437477 2.449081 7.432746 0.000000 3.688494 6.639688 5.064383 4.371539 2.847805 5.146715 2.434542 4.857605 2.443944 6.547018 1.407779 6.058670 1.418148 7.488949 0.000000 3.690324 6.158391 5.079477 4.371977 5.147372 2.846074 4.856017 2.432935 6.548480 2.445058 6.057756 1.408205 7.490756 1.418080 7.276836 0.000000 5.304982 1.271154 1.386722 2.517559 3.620981 3.477768 4.838490 4.735182 3.930356 3.656850 5.986394 5.820678 5.268735 4.970257 6.161294 5.912712 0.000000 6.385402 2.451752 2.465773 3.874027 4.805672 4.720745 5.933046 5.864965 4.980246 4.810674 6.980301 6.864980 6.181051 5.978433 7.082902 6.908449 1.525167 0.000000 3.839992 2.313060 2.050996 1.107575 2.173681 2.162052 3.350705 3.344832 2.800134 2.776940 4.560086 4.551124 4.161246 4.139466 4.879074 4.862952 2.493286 4.003796 0.000000 3.913103 3.236322 1.022014 2.162859 2.747852 2.890062 3.541309 3.646338 3.383932 3.612397 4.611536 4.768364 4.488502 4.739371 5.002646 5.222281 2.094936 2.606163 2.973085 0.000000 4.640056 3.618282 2.979648 2.736925 2.165982 4.215819 3.416579 4.923962 1.096503 5.237043 3.917398 6.328455 2.177599 6.571567 3.440798 7.034801 3.429575 4.442307 2.657917 3.446247 0.000000 4.638951 2.949899 3.001950 2.733482 4.209924 2.165401 4.918057 3.415909 5.233125 1.096438 6.322569 3.919745 6.567477 2.180054 7.029663 3.443035 3.107209 4.251521 2.627102 3.678178 5.167871 0.000000 2.566875 7.476122 5.601548 4.730508 3.447678 4.842314 2.164027 3.975646 3.914508 6.209160 1.094016 4.801895 3.452222 6.779558 2.191553 6.176225 6.915728 7.880020 5.468679 5.403430 5.010895 6.983223 0.000000 2.570920 7.213999 5.610741 4.733178 4.846661 3.447510 3.977483 2.164655 6.212925 3.916963 4.804151 1.094034 6.783993 3.452749 6.178896 2.192085 6.778485 7.781388 5.463066 5.532031 6.989732 5.013241 4.584167 0.000000 5.316075 6.124287 5.116111 4.729745 3.452831 5.968610 3.906078 6.167496 2.175585 7.230822 3.440788 7.523810 1.094753 8.420464 2.184627 8.545790 5.806312 6.607056 4.891301 5.234230 2.510278 7.398811 4.362197 7.877521 0.000000 5.316446 5.436910 5.136924 4.728838 5.966562 3.451164 6.163860 3.904073 7.230575 2.175178 7.520640 3.441090 8.420156 1.094781 8.543702 2.184234 5.464578 6.368374 4.867268 5.507091 7.402839 2.513218 7.872907 4.362389 9.377840 0.000000 4.557477 7.685295 6.121721 5.466721 3.943036 6.207402 3.427448 5.817515 3.438423 7.613284 2.169757 6.937922 2.185102 8.509104 1.095234 8.211294 7.200143 8.056152 5.955501 6.005053 4.349530 8.119156 2.526895 6.936959 2.520629 9.575001 0.000000 4.559875 7.166198 6.136851 5.467180 6.208485 3.941343 5.816555 3.426036 7.615076 3.439343 6.937796 2.169886 8.511405 2.185156 8.211891 1.095273 6.933961 7.863457 5.939164 6.233847 8.124559 4.352001 6.935150 2.527118 9.577592 2.520177 9.101575 0.000000 7.148692 2.746742 3.208571 4.526654 5.297705 5.570535 6.522879 6.735655 5.183895 5.725133 7.456516 7.818247 6.305258 6.955783 7.357868 7.909172 2.153630 1.103424 4.499462 3.411306 4.466230 5.098857 8.419181 8.728169 6.553228 7.337567 8.276071 8.888463 0.000000 6.984271 2.780381 3.177354 4.500363 5.625331 5.087286 6.704493 6.275642 5.943444 4.870014 7.843695 7.110827 7.195720 5.893352 8.054609 6.939429 2.155120 1.103915 4.567290 3.346082 5.417871 4.190525 8.700918 8.072407 7.662284 6.100420 9.054186 7.813321 1.776036 0.000000 6.177236 3.368697 2.578815 4.067589 4.796506 4.840990 5.755279 5.788237 5.011870 5.094472 6.712991 6.767015 6.080781 6.177242 6.850669 6.931764 2.211722 1.103589 4.466611 2.269508 4.646965 4.742744 7.544480 7.589553 6.540115 6.654423 7.774960 7.863274 1.796528 1.795839 0.000000 C15H13NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 226.16599999999988 AuxInfo=1/0/N:18,13,14,15,16,9,10,11,12,17,5,6,7,8,4,3,2,1/E:(2,3)(4,5)(6,7)(8,9)(11,12)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1/rA:31OO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;s3;s4;s4;s1s5;s1s6;s5;s6;s7;s8;s9;s10;s11s13;s12s14;s2s3;s17;s4;s3;s9;s10;s11;s12;s13;s14;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4752440 0.4144383 0.2379853 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= 9045 NPrTT= 46777 LenC2= 8245 LenP2D= 27437. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 5.92D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 202 202 202 202 202 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -783.294142704368 -783.184791558879 0.109351145489 -783.464531682263 -0.279740123385 -783.498840383756 -0.034308701493 -783.591563805706 -0.092723421950 -783.599724707721 -0.008160902014 -783.601159737313 -0.001435029592 -783.601325605586 -0.000165868274 -783.601334187790 -0.000008582203 -783.601357820349 -0.000023632560 -783.601357322741 0.000000497608 -783.601358319643 -0.000000996902 -783.601358428477 -0.000000108834 -783.601358437753 -0.000000009276 -783.601358438707 -0.000000000953 -783.601358438789 -0.000000000082 -783.601358438793 -0.000000000004 -783.601358438801 -0.000000000008 -783.601358439 18 7.797347226210e+02 -4.293598525433e+03 1.496059059479e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=231886681. IVT= 148732 IEndB= 148732 NGot= 939524096 MDV= 712072184 LenX= 712072184 LenY= 712029307 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= 21321 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523576 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=231747181. 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 9.38D-15 1.04D-09 XBig12= 4.44D+02 8.55D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 9.38D-15 1.04D-09 XBig12= 9.34D+01 2.18D+00. 93 vectors produced by pass 2 Test12= 9.38D-15 1.04D-09 XBig12= 5.83D-01 8.95D-02. 93 vectors produced by pass 3 Test12= 9.38D-15 1.04D-09 XBig12= 2.08D-04 1.46D-03. 74 vectors produced by pass 4 Test12= 9.38D-15 1.04D-09 XBig12= 4.95D-08 1.32D-05. 10 vectors produced by pass 5 Test12= 9.38D-15 1.04D-09 XBig12= 3.16D-12 1.15D-07. 3 vectors produced by pass 6 Test12= 9.38D-15 1.04D-09 XBig12= 1.27D-15 3.02D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 459 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 173.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 228.070 5.897 195.631 6.164 -18.707 95.968 404.914 -1.147 378.186 27.508 -77.732 180.053 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2187.800S 2017-12-15T00:00:03.000+01:00 -18.81584 -18.73308 -14.03185 -10.00561 -9.97644 -9.97448 -9.95993 -9.92709 -9.92429 -9.91735 -9.91555 -9.91512 -9.91450 -9.91269 -9.91178 -9.91148 -9.90912 -9.90661 -1.00014 -0.94706 -0.85212 -0.79269 -0.78338 -0.72830 -0.70220 -0.68594 -0.67540 -0.66763 -0.61815 -0.58478 -0.57124 -0.54622 -0.54259 -0.51460 -0.50411 -0.47418 -0.44307 -0.43755 -0.42844 -0.42252 -0.42037 -0.40174 -0.39969 -0.39185 -0.39007 -0.37821 -0.36696 -0.36042 -0.34352 -0.34224 -0.34040 -0.33893 -0.32401 -0.32060 -0.30472 -0.30301 -0.28964 -0.24297 -0.23916 -0.23396 -0.21649 -0.20730 -0.19310 -0.05760 -0.05052 -0.04211 -0.02356 -0.02027 0.05027 0.06100 0.08216 0.08672 0.09294 0.10373 0.10930 0.12595 0.12814 0.13088 0.13469 0.13657 0.14009 0.14476 0.14900 0.16108 0.16375 0.17717 0.18787 0.19486 0.20508 0.21376 0.22406 0.23147 0.23262 0.24223 0.24487 0.25553 0.26103 0.26660 0.27143 0.27699 0.27885 0.28637 0.30462 0.31343 0.32051 0.32542 0.32858 0.33343 0.34438 0.35324 0.35632 0.35844 0.36113 0.36252 0.36646 0.37629 0.37975 0.38391 0.39607 0.39919 0.40274 0.40758 0.41032 0.43040 0.43570 0.45543 0.46479 0.47261 0.47653 0.47950 0.49541 0.50380 0.51027 0.52799 0.53779 0.55390 0.57634 0.60404 0.61045 0.61589 0.62480 0.62712 0.62983 0.64061 0.64668 0.68542 0.69002 0.69820 0.70570 0.76145 0.78556 0.80501 0.81874 0.82100 0.83910 0.85467 0.87901 0.90676 0.91708 0.93574 0.94801 0.95366 0.95990 0.96520 0.97349 1.00795 1.01691 1.04692 1.06788 1.07414 1.08747 1.11616 1.13532 1.14100 1.14617 1.16676 1.18949 1.19970 1.21551 1.25631 1.28838 1.31955 1.41875 1.43979 1.48816 1.49488 1.71231 1.77477 22.27952 22.38448 22.40292 22.51888 22.54107 22.56221 22.57809 22.60534 22.62662 22.66476 22.66953 22.67782 22.72927 22.77713 22.78065 31.48921 41.54920 41.55817 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.277031 -0.280957 -0.358693 -0.309708 0.321504 0.349008 0.108694 0.106276 -0.373254 -0.371932 -0.358340 -0.357890 -0.260258 -0.263166 -0.219342 -0.219690 0.264058 -0.775447 0.290370 0.299705 0.251754 0.266155 0.259553 0.258676 0.231142 0.230947 0.233499 0.232774 0.254560 0.253729 0.213303 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O N C C C C C C C C C C C C C C C -0.277031 -0.280957 -0.058988 -0.019338 0.321504 0.349008 0.108694 0.106276 -0.121499 -0.105777 -0.098786 -0.099214 -0.029117 -0.032219 0.014157 0.013085 0.264058 -0.053855 0.00000 3.08026171e-01 -1.59160075e-01 1.17376235e+00 2.28070301e+02 5.89691365e+00 1.95631430e+02 6.16362017e+00 -1.87065222e+01 9.59682383e+01 -2.1917 -0.0006 -0.0004 -0.0004 5.2813 9.1552 18.2346 33.6723 57.0968 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.2116 33.3922 57.0699 69.5372 87.4619 120.7727 177.6068 223.6209 231.2823 251.1554 307.3613 315.4595 371.1636 400.8390 413.0869 462.8184 500.3615 520.0154 531.5244 540.6893 582.2917 594.9287 606.6445 612.5652 622.2289 661.2218 719.3080 726.7773 748.8810 766.1272 767.7209 828.9466 848.3954 867.2452 869.8662 893.7155 943.0142 955.5096 964.2007 976.6645 984.6442 986.2123 1030.2044 1032.8677 1040.9094 1048.9011 1090.7535 1111.4736 1168.2584 1169.3414 1173.8734 1208.4015 1210.7548 1227.2672 1240.2654 1245.3034 1284.3814 1317.6475 1334.9143 1387.0613 1390.9067 1392.3796 1443.6323 1446.3021 1449.1147 1458.1063 1470.9575 1474.6513 1482.5103 1581.5403 1601.7810 1606.7454 1611.5739 1632.1351 2997.0206 3003.9823 3097.3772 3101.8911 3128.8277 3130.6301 3141.3571 3141.7394 3159.5268 3159.8037 3173.2846 3173.6496 3544.4850 4.3461 4.9099 1.5048 2.0718 4.6029 3.7453 6.7658 4.5551 4.6650 5.8255 4.3406 4.2830 6.4817 4.7115 3.2283 3.1727 3.4402 4.1121 4.6724 2.2785 3.3609 3.6142 1.9740 6.1863 5.7364 6.3245 4.5487 4.0082 4.8120 1.2913 1.2763 4.8148 4.8896 1.4474 1.4581 5.4967 2.1165 1.4080 2.0434 1.9093 1.3159 1.3185 2.2889 2.0047 1.6416 3.7088 2.1550 2.0591 1.0751 1.1152 2.4216 2.1554 2.7114 1.6518 2.0963 1.8360 1.4531 1.4970 1.6459 1.2373 5.8168 10.0144 2.4384 2.2867 1.0871 1.5278 1.3054 2.5401 2.5505 6.5712 7.5243 6.2571 6.8622 7.2730 1.0359 1.0825 1.0985 1.1003 1.0874 1.0873 1.0893 1.0898 1.0944 1.0945 1.0998 1.0999 1.0784 0.0008 0.0032 0.0029 0.0059 0.0207 0.0322 0.1257 0.1342 0.1470 0.2165 0.2416 0.2511 0.5261 0.4460 0.3246 0.4004 0.5075 0.6552 0.7778 0.3925 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