Gaussian 09 GINC-KIMIK2027 CBGUSER 000295301 EM64L-G09RevD.01 23-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 285.64039999999983 0 1 AuxInfo=1/0/N:11,13,6,15,14,12,9,19,20,17,18,10,7,21,16,5,8,1,4,3,2/E:(8,9)(10,11)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,20.1/rA:39ClOO1NC3CC3C3C3CCC3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s3s4;s5;s2s8;s6;s7;s7;s9;s12s14;s2;s16;s16;s17;s18;s1s19s20;s6;s6;s9;s10;s10;s11;s11;s11;s12;s13;s13;s13;s14;s15;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19961.inp" -scrdir="/scratch/" chk=000295301.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 000295301 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 35 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 2 3 4 4 4 5 5 6 6 6 7 7 8 9 9 10 10 11 11 11 12 12 13 13 13 14 14 15 16 16 17 17 18 18 19 19 20 20 21 10 16 8 5 6 8 7 9 11 22 23 12 13 10 14 24 25 26 27 28 29 15 30 31 32 33 15 34 35 17 18 19 36 20 37 21 38 21 39 1.7251 1.4507 1.3772 1.2124 1.4471 1.4932 1.4059 1.4127 1.4055 1.5257 1.112 1.1179 1.4049 1.4916 1.529 1.3947 1.0902 1.1061 1.1057 1.0982 1.0961 1.0966 1.3956 1.09 1.1003 1.101 1.0984 1.3992 1.089 1.0897 1.3998 1.4146 1.4007 1.0846 1.3875 1.0901 1.3931 1.0907 1.4044 1.0912 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 10 5 5 6 4 4 7 4 4 4 11 11 22 5 5 12 3 3 4 5 5 14 2 2 2 8 8 25 6 6 6 27 27 28 7 7 15 7 7 7 31 31 32 9 9 15 12 12 14 2 2 17 16 16 19 16 16 20 17 17 21 18 18 21 1 1 19 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 16 6 8 8 7 9 9 11 22 23 22 23 23 12 13 13 4 10 10 14 24 24 8 25 26 25 26 26 27 28 29 28 29 29 15 30 30 31 32 33 32 33 33 15 34 34 14 35 35 17 18 18 19 36 36 20 37 37 21 38 38 21 39 39 19 20 20 117.2639 117.1263 122.6188 119.7115 120.1954 119.0367 120.7676 112.13 108.2369 107.7907 110.7542 110.0768 107.6987 118.2698 121.9838 119.7437 120.8184 124.6655 114.4833 119.8689 119.8414 120.2881 103.1679 109.4529 109.5809 112.0935 111.5768 110.6901 111.423 112.085 110.8307 107.5819 107.1293 107.5596 120.9525 119.4262 119.6212 112.711 110.7217 112.3939 106.6344 106.9232 107.1069 119.9015 119.9907 120.1074 120.2395 119.8533 119.9072 126.0304 111.8867 122.0829 118.5018 121.9646 119.5336 118.8107 119.2105 121.9788 119.4037 120.0612 120.5351 119.1167 120.6356 120.2477 119.1576 118.7582 122.0842 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 16 16 16 10 10 6 6 8 8 5 5 5 8 8 8 5 5 6 6 4 4 9 9 4 4 7 7 4 4 4 22 22 22 23 23 23 5 5 13 13 5 5 5 12 12 12 3 3 3 4 4 4 5 5 24 24 7 7 30 30 9 9 34 34 2 2 18 18 2 2 17 17 16 16 36 36 16 16 37 37 17 17 38 38 18 18 39 39 2 2 2 2 2 4 4 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 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 12 12 12 12 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 10 10 10 16 16 5 5 5 5 6 6 6 6 6 6 8 8 8 8 7 7 7 7 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 10 10 10 10 10 10 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 8 25 26 17 18 7 9 7 9 11 22 23 11 22 23 3 10 3 10 12 13 12 13 14 24 14 24 27 28 29 27 28 29 27 28 29 15 30 15 30 31 32 33 31 32 33 2 25 26 2 25 26 15 34 15 34 14 35 14 35 12 35 12 35 19 36 19 36 20 37 20 37 21 38 21 38 21 39 21 39 1 20 1 20 1 19 1 19 -179.4961 61.0124 -60.5439 -0.4168 179.6514 -87.4375 92.3687 101.0528 -79.141 -77.5897 44.8742 161.0991 94.1784 -143.3576 -27.1327 175.7935 -6.1934 4.4953 -177.4915 179.8593 0.4681 0.0566 -179.3346 -179.9907 -0.4582 -0.1857 179.3468 -59.7315 60.8912 -178.9275 179.2453 -60.132 60.0492 60.2561 -179.1212 -58.94 0.0877 -179.7831 179.4929 -0.3779 -28.6433 90.7052 -149.5572 151.9743 -88.6772 31.0604 5.1918 122.8437 -112.366 -172.7336 -55.0817 69.7086 0.1701 179.9299 -179.3603 0.3995 -0.1033 -179.9899 179.7672 -0.1194 -0.0275 179.8591 -179.787 0.0996 -179.9139 0.0745 0.0114 179.9998 179.9174 -0.1314 -0.0175 179.9337 0.0072 -179.9947 -179.9816 0.0165 0.0049 179.9906 -179.9449 0.0407 179.9876 -0.0199 -0.0104 179.982 -179.9938 0.0137 0.0205 -179.972 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 205 234 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 39 39 39 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= 13861 NPrTT= 69872 LenC2= 11780 LenP2D= 37168. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 6.38D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 205 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00037 0.00067 0.00381 0.00429 0.00493 0.00901 0.01079 0.01554 0.01566 0.01678 0.01833 0.01979 0.02000 0.02026 0.02072 0.02081 0.02087 0.02088 0.02095 0.02112 0.02118 0.02125 0.02129 0.02131 0.02141 0.02143 0.02177 0.03812 0.04157 0.05300 0.05564 0.05731 0.06386 0.07181 0.07232 0.07298 0.09439 0.11400 0.12789 0.13859 0.15528 0.15964 0.15973 0.15999 0.15999 0.16000 0.16000 0.16001 0.16002 0.16010 0.16017 0.16029 0.16049 0.16191 0.19887 0.21998 0.22036 0.22175 0.22477 0.22764 0.23696 0.24496 0.24738 0.24937 0.24962 0.25032 0.25131 0.25322 0.25722 0.27316 0.29239 0.30059 0.30617 0.31241 0.31905 0.32411 0.33053 0.33254 0.33358 0.33510 0.33598 0.33658 0.33868 0.33973 0.34093 0.34269 0.34696 0.34757 0.34799 0.34818 0.34856 0.34915 0.35100 0.35733 0.38571 0.39075 0.41106 0.41275 0.41455 0.42226 0.44436 0.44742 0.45506 0.45751 0.45786 0.46181 0.46577 0.47211 0.49555 0.52979 0.91372 RFO step: Lambda=-1.32545477D-08. 1 2 3 0.00138127 0.00000182 0.00000000 0.00000043 0.00000004 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 3.45300 2.75303 2.65089 2.38492 2.73852 2.81481 2.64302 2.69692 2.67823 2.91363 2.08784 2.08550 2.68016 2.86678 2.91492 2.66748 2.07131 2.09504 2.09839 2.08502 2.08803 2.08908 2.67009 2.07227 2.08596 2.09306 2.08474 2.67124 2.06964 2.07019 2.67973 2.67993 2.67441 2.06685 2.65933 2.06666 2.65451 2.06710 2.66702 2.06660 2.04237 2.06521 2.15120 2.06234 2.09589 2.08170 2.10541 1.96658 1.87936 1.86970 1.93070 1.91648 1.89879 2.05689 2.11963 2.10667 2.13414 2.14738 2.00166 2.10394 2.07466 2.10453 1.87433 1.93328 1.92815 1.93212 1.91281 1.88352 1.92419 1.94381 1.92062 1.90172 1.88691 1.88524 2.12255 2.07336 2.08726 1.94807 1.94196 1.93893 1.86296 1.89636 1.87216 2.08427 2.09624 2.10265 2.09329 2.09269 2.09720 2.18159 2.00376 2.09784 2.08756 2.12243 2.07319 2.09725 2.07102 2.11491 2.08385 2.09732 2.10201 2.07799 2.10210 2.10310 2.08233 2.07897 2.12188 -3.07463 1.09679 -0.98933 -0.03892 3.10627 -1.40085 1.72051 1.84392 -1.31791 -1.49478 0.63910 2.67891 1.54897 -2.60034 -0.56052 3.05073 -0.09390 0.01215 -3.13248 3.12699 -0.01636 0.00591 -3.13744 -3.12896 0.00094 -0.00771 3.12218 -1.07548 1.03778 3.12792 3.10302 -1.06691 1.02323 1.00706 3.12031 -1.07273 -0.00233 3.13351 3.14101 -0.00634 -0.61186 1.46721 -2.73136 2.52792 -1.67619 0.40842 0.32174 2.43424 -1.77334 -2.81679 -0.70429 1.37132 0.00570 3.14014 -3.12399 0.01044 0.00046 3.14057 -3.13533 0.00478 -0.00210 3.14098 -3.13650 0.00658 -3.13808 -0.00159 -0.00026 3.13623 3.13760 -0.00704 -0.00059 3.13796 0.00065 3.14090 -3.13598 0.00427 0.00102 3.14086 -3.13745 0.00239 3.14118 -0.00021 0.00093 -3.14046 3.14117 -0.00063 0.00133 -3.14046 -0.00002 0.00004 0.00001 0.00005 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 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 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 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-0.00003 0.00002 -0.00008 0.00000 -0.00009 0.00001 0.00008 0.00008 0.00000 0.00005 -0.00008 0.00003 -0.00002 0.00002 0.00001 -0.00001 0.00000 -0.00002 0.00000 -0.00004 0.00003 0.00004 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00006 -0.00001 -0.00005 0.00002 0.00002 -0.00004 0.00003 0.00001 -0.00005 0.00003 -0.00004 0.00000 0.00002 -0.00001 -0.00002 0.00003 0.00002 -0.00005 -0.00185 -0.00181 -0.00186 0.00168 0.00150 0.00011 0.00012 0.00036 0.00037 0.00056 0.00053 0.00055 0.00032 0.00029 0.00031 -0.00045 -0.00056 -0.00020 -0.00031 0.00002 -0.00005 0.00001 -0.00007 -0.00003 -0.00006 -0.00001 -0.00005 0.00028 0.00035 0.00035 0.00029 0.00036 0.00036 0.00027 0.00034 0.00034 0.00000 -0.00004 0.00007 0.00004 0.00026 0.00028 0.00026 0.00018 0.00020 0.00018 -0.00005 -0.00009 0.00007 0.00006 0.00002 0.00018 0.00001 -0.00001 0.00005 0.00003 0.00000 0.00002 0.00004 0.00005 0.00000 -0.00002 0.00002 0.00000 -0.00013 -0.00006 0.00006 0.00012 0.00013 0.00018 -0.00003 0.00001 -0.00004 0.00000 -0.00010 -0.00006 -0.00001 0.00004 -0.00006 -0.00001 -0.00003 -0.00001 -0.00007 -0.00005 0.00005 0.00003 0.00000 -0.00001 3.45294 2.75319 2.65090 2.38498 2.73849 2.81480 2.64301 2.69691 2.67825 2.91364 2.08784 2.08549 2.68017 2.86681 2.91489 2.66747 2.07131 2.09502 2.09836 2.08502 2.08802 2.08909 2.67008 2.07227 2.08596 2.09305 2.08474 2.67124 2.06964 2.07019 2.67976 2.67993 2.67440 2.06685 2.65931 2.06666 2.65451 2.06711 2.66704 2.06661 2.04230 2.06521 2.15118 2.06233 2.09594 2.08167 2.10539 1.96660 1.87935 1.86968 1.93067 1.91649 1.89881 2.05689 2.11965 2.10665 2.13418 2.14732 2.00168 2.10395 2.07462 2.10455 1.87425 1.93327 1.92805 1.93213 1.91289 1.88361 1.92420 1.94386 1.92054 1.90174 1.88690 1.88527 2.12256 2.07334 2.08727 1.94804 1.94195 1.93889 1.86300 1.89639 1.87216 2.08427 2.09623 2.10266 2.09328 2.09270 2.09721 2.18165 2.00375 2.09778 2.08758 2.12245 2.07315 2.09728 2.07103 2.11487 2.08389 2.09728 2.10201 2.07801 2.10209 2.10308 2.08236 2.07899 2.12183 -3.07647 1.09498 -0.99119 -0.03724 3.10777 -1.40074 1.72063 1.84428 -1.31754 -1.49421 0.63963 2.67947 1.54929 -2.60004 -0.56021 3.05028 -0.09446 0.01195 -3.13279 3.12701 -0.01642 0.00592 -3.13751 -3.12899 0.00087 -0.00773 3.12213 -1.07519 1.03813 3.12827 3.10331 -1.06655 1.02360 1.00733 3.12065 -1.07238 -0.00233 3.13347 3.14108 -0.00630 -0.61161 1.46749 -2.73110 2.52810 -1.67598 0.40860 0.32169 2.43415 -1.77327 -2.81673 -0.70427 1.37150 0.00572 3.14013 -3.12394 0.01047 0.00046 3.14059 -3.13529 0.00483 -0.00210 3.14096 -3.13648 0.00658 -3.13821 -0.00165 -0.00020 3.13635 3.13773 -0.00686 -0.00062 3.13797 0.00062 3.14090 -3.13608 0.00421 0.00101 3.14089 -3.13750 0.00238 3.14115 -0.00022 0.00087 -3.14050 3.14122 -0.00060 0.00134 -3.14048 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000053 0.000006 0.007555 0.001381 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.292047e-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 R34 R35 R36 R37 R38 R39 R40 1 2 2 3 4 4 4 5 5 6 6 6 7 7 8 9 9 10 10 11 11 11 12 12 13 13 13 14 14 15 16 16 17 17 18 18 19 19 20 20 21 10 16 8 5 6 8 7 9 11 22 23 12 13 10 14 24 25 26 27 28 29 15 30 31 32 33 15 34 35 17 18 19 36 20 37 21 38 21 39 1.8273 1.4568 1.4028 1.262 1.4492 1.4895 1.3986 1.4271 1.4173 1.5418 1.1048 1.1036 1.4183 1.517 1.5425 1.4116 1.0961 1.1086 1.1104 1.1033 1.1049 1.1055 1.413 1.0966 1.1038 1.1076 1.1032 1.4136 1.0952 1.0955 1.4181 1.4182 1.4152 1.0937 1.4073 1.0936 1.4047 1.0939 1.4113 1.0936 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 10 5 5 6 4 4 7 4 4 4 11 11 22 5 5 12 3 3 4 5 5 14 2 2 2 8 8 25 6 6 6 27 27 28 7 7 15 7 7 7 31 31 32 9 9 15 12 12 14 2 2 17 16 16 19 16 16 20 17 17 21 18 18 21 1 1 19 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 16 6 8 8 7 9 9 11 22 23 22 23 23 12 13 13 4 10 10 14 24 24 8 25 26 25 26 26 27 28 29 28 29 29 15 30 30 31 32 33 32 33 33 15 34 34 14 35 35 17 18 18 19 36 36 20 37 37 21 38 38 21 39 39 19 20 20 117.0193 118.3277 123.2544 118.1632 120.0859 119.2726 120.6312 112.6768 107.6792 107.126 110.6211 109.8062 108.7924 117.851 121.4457 120.7033 122.2774 123.0357 114.6866 120.5466 118.8692 120.5807 107.391 110.7685 110.4748 110.7022 109.596 107.9178 110.2481 111.3721 110.0435 108.9603 108.1121 108.0165 121.6133 118.7945 119.5914 111.6161 111.2659 111.0926 106.7399 108.6532 107.2667 119.4202 120.1054 120.4731 119.9365 119.9025 120.161 124.9957 114.8069 120.1971 119.6084 121.6061 118.7849 120.1636 118.6605 121.1756 119.396 120.1676 120.4363 119.0598 120.4416 120.4985 119.3087 119.1163 121.575 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 16 16 16 10 10 6 6 8 8 5 5 5 8 8 8 5 5 6 6 4 4 9 9 4 4 7 7 4 4 4 22 22 22 23 23 23 5 5 13 13 5 5 5 12 12 12 3 3 3 4 4 4 5 5 24 24 7 7 30 30 9 9 34 34 2 2 18 18 2 2 17 17 16 16 36 36 16 16 37 37 17 17 38 38 18 18 39 2 2 2 2 2 4 4 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 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 12 12 12 12 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 10 10 10 16 16 5 5 5 5 6 6 6 6 6 6 8 8 8 8 7 7 7 7 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 10 10 10 10 10 10 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 8 25 26 17 18 7 9 7 9 11 22 23 11 22 23 3 10 3 10 12 13 12 13 14 24 14 24 27 28 29 27 28 29 27 28 29 15 30 15 30 31 32 33 31 32 33 2 25 26 2 25 26 15 34 15 34 14 35 14 35 12 35 12 35 19 36 19 36 20 37 20 37 21 38 21 38 21 39 21 39 1 20 1 20 1 19 1 -176.1631 62.8415 -56.6846 -2.2297 177.9761 -80.2627 98.578 105.6486 -75.5107 -85.6444 36.6177 153.4905 88.7495 -148.9884 -32.1156 174.7941 -5.38 0.6962 -179.4779 179.1632 -0.9375 0.3385 -179.7622 -179.2762 0.0537 -0.442 178.8879 -61.6203 59.4603 179.2167 177.7898 -61.1296 58.6268 57.7001 178.7808 -61.4629 -0.1335 179.5366 179.9664 -0.3635 -35.0572 84.0651 -156.4956 144.8393 -96.0384 23.4009 18.4343 139.4714 -101.6047 -161.3901 -40.353 78.5709 0.3268 179.9165 -178.9915 0.5982 0.0265 179.9415 -179.6411 0.2739 -0.1201 179.9651 -179.7083 0.377 -179.7988 -0.0913 -0.0149 179.6925 179.7712 -0.4032 -0.0337 179.7919 0.0375 179.9604 -179.6782 0.2447 0.0586 179.9579 -179.7625 0.1368 179.9762 -0.0121 0.0535 -179.9348 179.9756 -0.0361 0.0764 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 285.64039999999983 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1.095499 7.541676 6.822401 8.936271 7.698263 9.618358 9.051623 5.875411 7.168721 4.349882 5.178377 5.654341 7.248752 5.952518 7.456406 2.500605 5.537845 5.236592 4.768395 2.519396 0.000000 4.962885 2.804235 5.005154 4.767245 4.446341 6.246282 4.899123 4.121461 4.354816 2.593865 6.928544 5.206456 5.624351 4.714676 5.129658 2.198358 1.093730 3.459500 2.165602 3.932064 3.418648 6.764295 6.595817 4.493256 2.373413 2.331573 6.724918 6.865072 8.010004 5.876247 5.282180 6.636364 5.893571 5.090732 5.757415 0.000000 4.983915 2.550618 4.555560 6.100553 6.789144 7.128291 7.371383 4.765851 7.269177 4.003614 7.894628 8.315263 7.350928 8.228900 8.711203 2.166774 3.439375 1.093627 3.923959 2.183979 3.431589 7.922304 6.781054 7.125120 4.511007 4.469312 7.352848 8.408216 8.744757 8.931527 6.422200 8.137845 7.756362 8.785722 9.576635 4.353283 0.000000 2.926457 4.673173 7.226749 7.247860 6.897216 8.722118 7.197705 6.502484 6.703162 4.962369 9.385163 7.279827 7.836486 6.804111 7.095869 3.442596 2.180676 3.924421 1.093862 3.446953 2.174056 9.237795 9.008241 6.803918 4.755573 4.687472 9.104718 9.305558 10.470208 7.769007 7.488319 8.904873 7.895083 6.969910 7.464873 2.491630 5.017820 0.000000 2.929408 4.552269 6.955062 8.213517 8.618632 9.403297 9.082987 6.957372 8.897981 5.848760 10.149575 9.764171 9.175720 9.596701 10.010391 3.443006 3.932097 2.176187 3.446099 1.093598 2.180465 10.144405 9.175860 8.789815 6.129981 6.064601 9.609115 10.524011 11.073790 10.289940 8.354261 10.096405 9.385509 10.007539 10.702043 5.025579 2.527479 4.346139 0.000000 0.4816987 0.1193482 0.1045839 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= 241 242 243 243 243 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 13861 NPrTT= 69872 LenC2= 11754 LenP2D= 36957. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 6.69D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 242 242 242 242 242 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1322.22667920470 -1322.20091982193 0.025759382766 -1322.45089602115 -0.249976199217 -1322.41404199970 0.036854021451 -1322.60553754034 -0.191495540641 -1322.62732190951 -0.021784369175 -1322.62847353279 -0.001151623277 -1322.62877246762 -0.000298934830 -1322.62880592758 -0.000033459959 -1322.62880875897 -0.000002831390 -1322.62879375821 0.000015000755 -1322.62879403920 -0.000000280986 -1322.62879389954 0.000000139664 -1322.62879424092 -0.000000341382 -1322.62879426346 -0.000000022545 -1322.62879426476 -0.000000001300 -1322.62879426492 -0.000000000162 -1322.62879426493 -0.000000000010 -1322.62879426 18 1.317985299295e+03 -6.482474838392e+03 2.151686728098e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=532916089. IVT= 215224 IEndB= 215224 NGot= 939524096 MDV= 414898568 LenX= 414898568 LenY= 414833611 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= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.96201232e+00 -1.38986669e+00 1.06912607e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 17 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.044443417 -0.017703239 -0.005381142 -0.010010481 0.002753678 0.001008228 0.016619443 0.068500368 0.006538479 -0.004466763 -0.004281617 -0.000590528 0.004248422 0.010771612 0.001298491 0.006263461 0.003463008 0.011255399 0.000919832 -0.000913698 0.001099965 -0.031593417 -0.058031507 -0.002612541 0.000861344 0.004511521 -0.003587109 0.007876072 0.006297245 0.000453910 -0.001818588 0.002826680 -0.005692898 -0.001108730 -0.004035490 0.004262727 0.003059138 0.006719260 0.012123917 -0.001025278 -0.004904070 -0.011402348 -0.002671154 -0.011285846 -0.003197380 0.003954349 0.013323885 0.002644566 -0.003507468 -0.002464197 -0.000468853 -0.002218559 -0.000734594 -0.000091317 -0.000696265 -0.006662267 -0.001384894 0.007470501 0.003825443 0.000578702 -0.021968712 0.009696269 0.002861144 0.002777054 0.000721293 -0.002300922 -0.000823725 -0.007817253 -0.004264093 0.001061341 0.003211643 -0.001660819 -0.004131943 -0.003022872 -0.001378620 -0.002806354 -0.003558198 0.000109824 0.004065166 0.002152950 -0.000805388 -0.002322742 -0.005246739 -0.001475544 -0.004776066 0.003307729 0.002134201 -0.000051057 -0.002341509 0.003724363 0.000456632 0.002792151 -0.001364879 -0.003638264 0.001426738 0.002432245 -0.000195238 -0.004310412 0.000916764 -0.000293743 -0.001428655 -0.004177170 -0.000736458 -0.004002224 -0.000949040 -0.004868766 -0.003460351 -0.000583749 -0.001445516 0.001429159 0.000354429 0.001114114 -0.002162486 -0.000490401 0.001985004 0.000636593 0.000062282 0.068500368 0.011023647 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1322.64323795689 -1322.64325728413 -0.000019327233 -1322.64325724838 0.000000035750 -1322.64325732172 -0.000000073348 -1322.64325734580 -0.000000024073 -1322.64325734879 -0.000000002995 -1322.64325734891 -0.000000000119 -1322.64325734892 -0.000000000004 -1322.64325735 8 1.317008567910e+03 -6.443245919186e+03 2.132567344591e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=532916089. IVT= 215224 IEndB= 215224 NGot= 939524096 MDV= 414898568 LenX= 414898568 LenY= 414833611 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= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.697034 -18.798638 -18.737647 -14.041575 -10.007119 -9.973257 -9.970267 -9.962705 -9.961065 -9.939455 -9.938824 -9.927575 -9.926695 -9.926096 -9.924346 -9.922652 -9.920805 -9.919347 -9.913614 -9.908227 -9.891654 -9.176050 -7.001798 -6.988019 -6.987834 -0.982512 -0.950714 -0.871030 -0.805475 -0.792134 -0.757807 -0.720172 -0.711236 -0.696849 -0.690564 -0.674850 -0.643467 -0.637259 -0.586983 -0.576508 -0.565639 -0.554095 -0.537100 -0.509007 -0.493689 -0.474247 -0.453696 -0.448661 -0.437434 -0.434161 -0.430412 -0.419529 -0.407772 -0.401764 -0.393310 -0.388700 -0.387397 -0.384815 -0.373572 -0.362080 -0.358226 -0.353876 -0.342324 -0.338496 -0.334580 -0.331991 -0.326594 -0.323634 -0.321259 -0.309999 -0.303889 -0.289516 -0.263916 -0.260145 -0.250397 -0.239948 -0.238861 -0.215214 -0.206560 -0.195281 -0.063823 -0.058306 -0.050277 -0.034622 -0.027623 -0.010196 0.046442 0.061636 0.065581 0.072416 0.089681 0.093665 0.094857 0.101428 0.110589 0.115445 0.121209 0.124543 0.125505 0.129849 0.135465 0.140614 0.146564 0.149434 0.156187 0.160317 0.164837 0.166292 0.172731 0.178779 0.192775 0.199915 0.201717 0.203690 0.208650 0.211670 0.222435 0.230174 0.244083 0.246274 0.255476 0.259320 0.264674 0.269300 0.272511 0.285794 0.288557 0.297748 0.302503 0.311640 0.321860 0.325435 0.331357 0.335198 0.337658 0.343857 0.347926 0.349901 0.355290 0.360008 0.367342 0.375057 0.376559 0.380663 0.384522 0.390927 0.392258 0.401895 0.405747 0.411109 0.412745 0.422120 0.433947 0.438758 0.442630 0.453214 0.457108 0.466137 0.472251 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30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 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1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 0.74383 1.22403 0.97450 1.01053 1.08630 0.92896 1.78571 1.79964 1.80227 0.22866 0.22767 0.22791 0.70617 0.88238 0.91115 0.64345 0.90948 0.97742 1.13234 0.85931 0.94689 0.91118 0.95076 1.18804 1.29060 0.14688 0.36802 0.44450 1.13253 0.85917 0.97549 0.85951 1.30769 1.03529 1.03121 0.43377 0.21059 0.38137 1.15918 0.83100 0.81054 0.77279 0.95695 0.94731 1.17859 0.10729 0.05572 0.43263 1.17437 0.81392 0.75486 0.41032 0.82814 0.80743 0.93571 0.22031 -0.12573 -0.06946 1.17434 0.81422 0.73581 0.63180 0.81789 0.89869 0.91067 0.09194 0.14634 0.12065 1.17443 0.81388 0.75708 0.40893 0.75737 0.91183 0.90048 0.19627 -0.13470 -0.12712 1.17453 0.81403 0.78472 0.26714 0.86519 0.86948 0.74627 0.13861 0.05071 0.17880 1.17440 0.81400 0.75520 0.52673 0.76383 0.92751 0.92094 0.24631 0.08493 0.13522 1.17433 0.81405 0.74066 0.66685 0.75978 0.89610 0.95874 0.07996 0.13497 0.17236 1.17424 0.81436 0.72558 0.68745 0.91533 0.91892 0.87597 0.20806 0.20509 0.14983 1.17440 0.81405 0.75283 0.55687 0.76530 0.91485 0.93068 0.24638 0.09003 0.13016 1.17418 0.81431 0.72146 0.73718 0.92871 0.93665 0.87116 0.23250 0.23695 0.15687 1.17441 0.81414 0.75423 0.53972 0.76138 0.90815 0.93823 0.23746 -0.00101 0.11806 1.17442 0.81415 0.75634 0.53631 0.75315 0.93698 0.91170 0.23636 0.13452 -0.01992 1.17446 0.81407 0.77752 0.29102 0.80819 0.90040 0.82531 -0.09299 -0.01576 0.16974 1.17432 0.81418 0.74820 0.51962 0.93187 0.88949 0.81604 0.08661 0.07924 0.25645 1.17435 0.81411 0.75146 0.55034 0.89844 0.92621 0.80023 0.01887 0.19229 0.23400 1.17438 0.81407 0.75147 0.53670 0.89725 0.92504 0.79232 -0.05884 0.16030 0.21968 1.17439 0.81412 0.75510 0.51255 0.94180 0.88737 0.78449 0.11828 -0.00254 0.20077 1.17448 0.81403 0.74758 0.64529 0.78114 0.90274 0.85603 -0.03713 0.01046 0.22081 0.51623 0.27056 0.50925 0.23410 0.51363 0.22564 0.51038 0.24155 0.50940 0.25378 0.50881 0.24284 0.51096 0.26896 0.50876 0.27046 0.51545 0.24644 0.50698 0.24679 0.50703 0.25444 0.51004 0.25954 0.51497 0.24920 0.51515 0.25165 0.51568 0.22857 0.50983 0.22479 0.51189 0.23678 0.51148 0.23219 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 Cl O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.070059 -0.238511 -0.226626 -0.252000 0.250121 -0.342355 0.341549 0.110504 -0.349072 -0.397787 -0.674850 -0.375542 -0.809970 -0.244772 -0.234006 0.348064 -0.316005 -0.360311 -0.212369 -0.186332 -0.115449 0.213216 0.256647 0.260729 0.248069 0.236814 0.248351 0.220075 0.220773 0.238114 0.246228 0.238525 0.230412 0.235830 0.233198 0.255751 0.265376 0.251330 0.256338 0.00000 -2.07514698e+00 -1.47351715e+00 5.90798719e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.2745 -3.7453 0.1502 6.4707 -138.2813 -133.9268 -124.8877 7.3524 0.3039 0.7325 -5.9160 -1.5615 7.4776 7.3524 0.3039 0.7325 -258.9951 -47.7760 14.8314 -52.8885 67.8320 39.5247 -71.9438 -4.6108 0.3893 7.5333 -11029.3760 -2248.1463 -818.6525 313.6786 439.3513 209.0456 -52.3141 350.1322 -67.5000 -1942.4497 -1862.4559 -484.9317 14.1851 116.6040 59.2085 0 -1322.6432573 8.827E-9 1.237E-5 -4.3984269,-1.1609498,5.5593767,5.4663513,0.2259592,0.5446179 C01 [X(C17H18Cl1N1O2)] -2.075147 -1.4735171 0.0590799 @ -0.000017236 0.000010769 0.000001483 0.000030478 0.000046564 -0.000012300 0.000009811 0.000051979 -0.000002428 -0.000002573 -0.000004184 0.000002081 0.000002553 0.000014994 0.000005278 0.000005327 0.000002746 0.000015480 -0.000005773 -0.000003950 -0.000009587 -0.000009698 -0.000062566 -0.000000028 0.000003471 -0.000014705 -0.000002871 -0.000046179 -0.000032370 -0.000009472 -0.000004363 -0.000008417 -0.000012437 0.000001593 -0.000000317 -0.000001060 0.000005069 0.000003241 0.000018955 0.000002747 0.000003831 0.000000932 0.000001012 -0.000002576 0.000006805 -0.000010953 -0.000005033 0.000013479 0.000010018 -0.000004035 -0.000006973 0.000002481 -0.000008894 -0.000004368 -0.000006099 0.000011107 0.000003158 -0.000013114 0.000007558 -0.000001312 0.000028737 -0.000015194 -0.000008005 -0.000000524 -0.000001057 -0.000003797 -0.000000341 -0.000001387 -0.000003747 -0.000002539 0.000002088 0.000001308 0.000001343 0.000002477 0.000000437 0.000007559 0.000007197 0.000006430 -0.000001120 -0.000001099 0.000000599 -0.000001903 -0.000001335 0.000001401 0.000000817 0.000000604 0.000004461 0.000002529 0.000000567 0.000003723 0.000001139 0.000001833 -0.000004020 0.000000915 0.000000034 0.000000139 -0.000001326 -0.000000626 -0.000002173 -0.000000081 -0.000001567 0.000002058 0.000000708 -0.000001044 0.000003267 0.000003475 -0.000002669 -0.000001856 0.000003326 0.000002871 -0.000001278 -0.000002355 -0.000000926 -0.000001270 0.000001066 0.000003488 -0.000002492 285.64039999999983 AuxInfo=1/0/N:11,13,6,15,14,12,9,19,20,17,18,10,7,21,16,5,8,1,4,3,2/E:(8,9)(10,11)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,20.1/rA:39ClOO1NC3CC3C3C3CCC3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s3s4;s5;s2s8;s6;s7;s7;s9;s12s14;s2;s16;s16;s17;s18;s1s19s20;s6;s6;s9;s10;s10;s11;s11;s11;s12;s13;s13;s13;s14;s15;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000295301 EM64L-G09RevD.01 23-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C17H18ClNO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 285.64039999999983 0 1 AuxInfo=1/0/N:11,13,6,15,14,12,9,19,20,17,18,10,7,21,16,5,8,1,4,3,2/E:(8,9)(10,11)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,20.1/rA:39ClOO1NC3CC3C3C3CCC3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s3s4;s5;s2s8;s6;s7;s7;s9;s12s14;s2;s16;s16;s17;s18;s1s19s20;s6;s6;s9;s10;s10;s11;s11;s11;s12;s13;s13;s13;s14;s15;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1160.inp" -scrdir="/scratch/" chk=000295301-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 000295301 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 35 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000161 0.000042 0.087955 0.027624 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.546059e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1671.0267395321 254 588 254 80 80 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 39 39 39 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 285.64039999999983 AuxInfo=1/0/N:11,13,6,15,14,12,9,19,20,17,18,10,7,21,16,5,8,1,4,3,2/E:(8,9)(10,11)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,20.1/rA:39ClOO1NC3CC3C3C3CCC3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s3s4;s5;s2s8;s6;s7;s7;s9;s12s14;s2;s16;s16;s17;s18;s1s19s20;s6;s6;s9;s10;s10;s11;s11;s11;s12;s13;s13;s13;s14;s15;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.030895 0.000000 8.706318 2.714535 0.000000 9.353740 3.668885 2.331122 0.000000 9.316512 4.253380 3.661103 1.449162 0.000000 10.745610 4.876071 2.786549 1.489531 2.523355 0.000000 9.643778 4.946399 4.626911 2.492059 1.427148 3.307757 0.000000 8.326123 2.417655 1.262043 1.398626 2.505811 2.478190 3.502275 0.000000 9.298392 4.741149 4.391365 2.473298 1.417259 3.442036 2.471129 3.261234 0.000000 6.896109 1.456841 2.468733 2.477416 2.846485 3.861281 3.671689 1.542511 3.292320 0.000000 11.451830 5.677519 3.442348 2.523243 3.325242 1.541826 4.371685 3.316279 3.679724 4.643880 0.000000 9.922727 5.919072 5.928980 3.770977 2.437105 4.575099 1.418281 4.738764 2.812059 4.624696 5.427570 0.000000 10.011221 5.159135 4.687797 2.945382 2.568481 3.442012 1.517035 3.796783 3.868646 4.165719 4.821951 2.551485 0.000000 9.594835 5.757268 5.755433 3.772690 2.456558 4.683040 2.861862 4.575210 1.411570 4.343659 4.903522 2.447044 4.378848 0.000000 9.904290 6.279728 6.408379 4.275172 2.826260 5.144012 2.471605 5.181241 2.439454 4.914084 5.657784 1.412950 3.859253 1.413558 0.000000 4.632611 1.402793 4.101534 4.877647 5.188780 6.185169 5.760083 3.732042 5.480714 2.438653 6.951160 6.503915 6.057273 6.266736 6.739369 0.000000 4.117214 2.502083 5.061742 5.290257 5.215494 6.725678 5.685126 4.399710 5.259097 2.881512 7.444223 6.130817 6.215864 5.750316 6.168276 1.418054 0.000000 4.110098 2.376623 4.847574 6.041331 6.509193 7.232225 7.052828 4.782560 6.861668 3.708697 7.997432 7.848126 7.182556 7.682698 8.142428 1.418159 2.458668 0.000000 2.797317 3.768211 6.408165 6.699959 6.553238 8.140187 6.932058 5.806494 6.507870 4.295599 8.840831 7.225661 7.449672 6.830841 7.184144 2.448849 1.415238 2.830585 0.000000 2.800062 3.683093 6.235329 7.302352 7.618466 8.557705 8.087002 6.096839 7.855662 4.885397 9.305743 8.726082 8.268425 8.518005 8.932997 2.448900 2.838524 1.407254 2.457883 0.000000 1.827251 4.204295 6.885702 7.565331 7.618638 8.937668 8.016667 6.507345 7.685344 5.100396 9.661393 8.435954 8.368350 8.129778 8.495319 2.805362 2.434685 2.429321 1.404709 1.411328 0.000000 11.371132 5.632876 3.768540 2.106874 2.625535 1.104839 2.968469 3.321071 3.654517 4.547071 2.190382 4.147966 2.936534 4.670802 4.869770 6.889053 7.325349 7.980861 8.724027 9.275390 9.585791 0.000000 10.788202 4.786347 2.407646 2.098754 3.377593 1.103597 4.038949 2.560013 4.398276 4.062489 2.179052 5.399254 3.823681 5.678269 6.093549 6.165630 6.913995 7.043795 8.317309 8.419611 8.963604 1.795597 0.000000 9.290397 4.674830 4.153683 2.672426 2.170268 3.524332 3.454642 3.197811 1.096087 3.316359 3.383290 3.907931 4.737211 2.183626 3.438662 5.439771 5.308808 6.764349 6.554789 7.776575 7.668077 3.994441 4.427168 0.000000 6.891166 2.120590 3.277203 2.650467 2.570132 4.103107 2.997018 2.194883 3.167515 1.108646 5.084191 3.826442 3.474077 3.973405 4.252625 2.764053 2.864525 4.086115 4.221591 5.126058 5.161236 4.543433 4.400840 3.538709 0.000000 6.814041 2.118289 3.071538 2.903066 3.013650 4.271425 4.039595 2.182040 2.946974 1.110421 4.733364 4.778139 4.852758 3.920819 4.739905 2.716394 2.804751 4.033560 4.151880 5.060633 5.088713 4.995713 4.650129 2.734666 1.794328 0.000000 11.015663 5.293680 3.003587 2.801378 3.785249 2.184511 5.003471 3.130341 3.990665 4.425098 1.103342 6.088810 5.492457 5.305292 6.224285 6.552245 7.135518 7.506251 8.503299 8.811274 9.235029 3.103067 2.506003 3.435759 5.084273 4.421085 0.000000 11.565291 6.057596 4.171357 2.802607 3.119238 2.199953 4.190205 3.769309 3.112856 4.856915 1.104936 5.009083 4.936460 4.173203 5.012649 7.220775 7.512626 8.378609 8.878138 9.616546 9.819728 2.558563 3.106162 2.799025 5.196943 4.752545 1.797349 0.000000 12.488994 6.629274 4.205104 3.470854 4.269623 2.183508 5.146548 4.263027 4.681144 5.669211 1.105495 6.187255 5.417185 5.818369 6.483888 7.944456 8.501889 8.930228 9.904036 10.268102 10.687182 2.522884 2.528204 4.426261 6.091079 5.818158 1.788257 1.788464 0.000000 10.360728 6.649175 6.756753 4.657165 3.430711 5.366780 2.170786 5.600711 3.908642 5.457443 6.324357 1.096597 2.742653 3.438156 2.174676 7.165500 6.760556 8.456412 7.764231 9.274416 8.950483 4.800000 6.108390 5.004528 4.551637 5.711479 7.046135 5.951509 7.000816 0.000000 9.440833 4.362953 3.902132 2.647604 2.758491 3.233215 2.180283 3.153779 4.143779 3.579215 4.728475 3.405504 1.103843 4.899230 4.600944 5.338470 5.707224 6.355481 6.966938 7.502136 7.751345 3.013067 3.340759 4.848631 3.003775 4.445854 5.232592 5.050621 5.354583 3.706081 0.000000 11.061350 5.956899 5.013346 3.254271 3.062845 3.250334 2.178767 4.285351 4.345437 4.956134 4.584769 3.130871 1.107598 4.891170 4.395978 6.973873 7.222741 8.065684 8.493525 9.215559 9.388352 2.459674 3.600496 5.152904 4.412931 5.623709 5.400957 4.746924 4.972469 3.253449 1.774693 0.000000 10.044780 5.718073 5.615788 3.982420 3.450843 4.543886 2.173246 4.708973 4.622662 4.833782 5.917768 2.683805 1.103194 4.880105 4.082466 6.438701 6.476129 7.521106 7.586418 8.491299 8.503865 3.996041 4.878873 5.575591 3.972150 5.532110 6.588605 5.985254 6.497282 2.446006 1.792896 1.780219 0.000000 9.803517 6.388334 6.474560 4.649570 3.448087 5.516767 3.957052 5.345027 2.177815 5.026551 5.496976 3.442745 5.474042 1.095203 2.183538 6.779558 6.141711 8.181619 7.107159 8.926003 8.436882 5.576019 6.529508 2.518575 4.768534 4.398629 5.798308 4.652752 6.398808 4.346388 5.975135 5.965302 5.955397 0.000000 10.332367 7.210932 7.489367 5.370664 3.921725 6.208655 3.458083 6.254205 3.435058 5.887649 6.667827 2.177124 4.728043 2.180447 1.095499 7.541676 6.822401 8.936271 7.698264 9.618358 9.051623 5.875411 7.168721 4.349882 5.178377 5.654342 7.248752 5.952518 7.456406 2.500605 5.537846 5.236593 4.768395 2.519396 0.000000 4.962886 2.804236 5.005154 4.767245 4.446341 6.246282 4.899123 4.121462 4.354817 2.593865 6.928544 5.206456 5.624351 4.714676 5.129657 2.198358 1.093731 3.459501 2.165602 3.932064 3.418649 6.764294 6.595817 4.493256 2.373414 2.331573 6.724918 6.865071 8.010004 5.876248 5.282180 6.636364 5.893571 5.090731 5.757415 0.000000 4.983915 2.550618 4.555561 6.100554 6.789144 7.128291 7.371383 4.765852 7.269178 4.003615 7.894628 8.315263 7.350928 8.228901 8.711203 2.166774 3.439375 1.093627 3.923958 2.183979 3.431589 7.922304 6.781054 7.125120 4.511008 4.469312 7.352848 8.408217 8.744757 8.931528 6.422201 8.137844 7.756362 8.785722 9.576636 4.353283 0.000000 2.926456 4.673173 7.226749 7.247861 6.897216 8.722118 7.197705 6.502484 6.703163 4.962369 9.385163 7.279826 7.836486 6.804111 7.095869 3.442596 2.180676 3.924421 1.093862 3.446953 2.174056 9.237794 9.008241 6.803919 4.755574 4.687472 9.104718 9.305558 10.470208 7.769008 7.488320 8.904874 7.895083 6.969911 7.464874 2.491631 5.017820 0.000000 2.929408 4.552269 6.955062 8.213518 8.618631 9.403297 9.082987 6.957373 8.897981 5.848760 10.149575 9.764171 9.175720 9.596701 10.010391 3.443006 3.932097 2.176187 3.446099 1.093598 2.180465 10.144405 9.175860 8.789815 6.129981 6.064601 9.609115 10.524011 11.073789 10.289940 8.354261 10.096405 9.385509 10.007540 10.702044 5.025579 2.527478 4.346138 0.000000 C17H18ClNO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 285.64039999999983 AuxInfo=1/0/N:11,13,6,15,14,12,9,19,20,17,18,10,7,21,16,5,8,1,4,3,2/E:(8,9)(10,11)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,20.1/rA:39ClOO1NC3CC3C3C3CCC3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s3s4;s5;s2s8;s6;s7;s7;s9;s12s14;s2;s16;s16;s17;s18;s1s19s20;s6;s6;s9;s10;s10;s11;s11;s11;s12;s13;s13;s13;s14;s15;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4816986 0.1193482 0.1045839 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= 13861 NPrTT= 69872 LenC2= 11754 LenP2D= 36957. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 6.69D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 242 242 242 242 242 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1322.25649865292 -1322.16017526724 0.096323385688 -1322.45517646843 -0.295001201196 -1322.40275362372 0.052422844707 -1322.59673324471 -0.193979620984 -1322.64209946623 -0.045366221517 -1322.64256829003 -0.000468823806 -1322.64315093766 -0.000582647633 -1322.64319000415 -0.000039066488 -1322.64319265402 -0.000002649863 -1322.64333354773 -0.000140893719 -1322.64333372546 -0.000000177730 -1322.64333375306 -0.000000027595 -1322.64333410197 -0.000000348915 -1322.64333414875 -0.000000046776 -1322.64333415055 -0.000000001798 -1322.64333415068 -0.000000000136 -1322.64333415069 -0.000000000011 -1322.64333415 18 1.317008312011e+03 -6.443245334617e+03 2.132566948924e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=532916509. IVT= 215644 IEndB= 215644 NGot= 939524096 MDV= 414898148 LenX= 414898148 LenY= 414833191 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= 32385 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 939523448 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=532712479. 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= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.39D-14 1.00D-09 XBig12= 4.34D+02 1.02D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.39D-14 1.00D-09 XBig12= 1.27D+02 2.55D+00. 117 vectors produced by pass 2 Test12= 1.39D-14 1.00D-09 XBig12= 5.43D-01 1.32D-01. 117 vectors produced by pass 3 Test12= 1.39D-14 1.00D-09 XBig12= 5.70D-04 3.71D-03. 84 vectors produced by pass 4 Test12= 1.39D-14 1.00D-09 XBig12= 1.14D-07 3.59D-05. 9 vectors produced by pass 5 Test12= 1.39D-14 1.00D-09 XBig12= 8.22D-12 2.38D-07. 3 vectors produced by pass 6 Test12= 1.39D-14 1.00D-09 XBig12= 2.79D-15 5.10D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 564 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 204.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 245.079 -1.078 219.531 2.005 -12.732 148.622 374.652 6.366 446.519 10.975 -37.952 276.699 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3604.900S 2018-04-23T01:17:16.000+02:00 -100.69704 -18.79864 -18.73765 -14.04159 -10.00712 -9.97326 -9.97027 -9.96270 -9.96107 -9.93946 -9.93883 -9.92757 -9.92670 -9.92610 -9.92435 -9.92266 -9.92082 -9.91936 -9.91362 -9.90822 -9.89166 -9.17605 -7.00180 -6.98802 -6.98784 -0.98252 -0.95072 -0.87103 -0.80548 -0.79215 -0.75781 -0.72017 -0.71124 -0.69685 -0.69057 -0.67485 -0.64347 -0.63726 -0.58699 -0.57651 -0.56564 -0.55410 -0.53710 -0.50901 -0.49369 -0.47425 -0.45370 -0.44866 -0.43743 -0.43416 -0.43042 -0.41953 -0.40777 -0.40176 -0.39331 -0.38870 -0.38740 -0.38481 -0.37358 -0.36208 -0.35823 -0.35388 -0.34233 -0.33850 -0.33458 -0.33199 -0.32659 -0.32364 -0.32126 -0.31000 -0.30389 -0.28952 -0.26392 -0.26015 -0.25039 -0.23995 -0.23887 -0.21522 -0.20656 -0.19528 -0.06383 -0.05830 -0.05028 -0.03462 -0.02762 -0.01020 0.04645 0.06163 0.06558 0.07241 0.08968 0.09366 0.09486 0.10142 0.11058 0.11545 0.12121 0.12454 0.12549 0.12985 0.13547 0.14060 0.14656 0.14944 0.15619 0.16031 0.16483 0.16629 0.17273 0.17878 0.19278 0.19991 0.20170 0.20369 0.20864 0.21168 0.22244 0.23016 0.24409 0.24627 0.25546 0.25930 0.26464 0.26927 0.27250 0.28576 0.28856 0.29775 0.30251 0.31165 0.32186 0.32543 0.33137 0.33519 0.33767 0.34389 0.34793 0.34989 0.35527 0.36000 0.36736 0.37506 0.37657 0.38068 0.38453 0.39091 0.39222 0.40183 0.40574 0.41109 0.41272 0.42210 0.43395 0.43878 0.44265 0.45323 0.45712 0.46614 0.47229 0.48000 0.49132 0.49803 0.50206 0.51222 0.51991 0.53104 0.54152 0.57293 0.59482 0.60271 0.60689 0.61695 0.61890 0.63337 0.63535 0.65661 0.68148 0.68654 0.68992 0.69527 0.70929 0.73436 0.74199 0.75819 0.78418 0.79355 0.81392 0.83996 0.86645 0.87845 0.88576 0.89957 0.91672 0.92022 0.92301 0.94171 0.94716 0.95398 0.97476 0.97987 0.99518 1.00706 1.02901 1.04114 1.04563 1.06522 1.07597 1.08518 1.09089 1.11020 1.11203 1.12766 1.16318 1.16348 1.16914 1.18205 1.19756 1.20085 1.25844 1.27328 1.30229 1.31626 1.35299 1.36892 1.45728 1.48176 1.54858 1.68599 1.80676 5.88059 5.91145 5.91544 8.80828 22.25725 22.30240 22.45322 22.50138 22.51035 22.54593 22.56011 22.56343 22.59417 22.61229 22.61581 22.62943 22.65375 22.67369 22.67928 22.76286 22.76643 31.55775 41.55534 41.56214 217.70943 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 Cl O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.070088 -0.238559 -0.226674 -0.252164 0.250074 -0.342344 0.341639 0.110665 -0.349093 -0.397821 -0.674908 -0.375551 -0.809972 -0.244743 -0.233976 0.348238 -0.316205 -0.360297 -0.212358 -0.186433 -0.115325 0.213215 0.256668 0.260705 0.248069 0.236808 0.248363 0.220110 0.220779 0.238149 0.246219 0.238517 0.230421 0.235813 0.233187 0.255790 0.265385 0.251339 0.256358 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Cl O O N C C C C C C C C C C C C C C C C C -0.070088 -0.238559 -0.226674 -0.252164 0.250074 0.127539 0.341639 0.110665 -0.088388 0.087056 0.014344 -0.137402 -0.094815 -0.008929 -0.000789 0.348238 -0.060415 -0.094912 0.038981 0.069925 -0.115325 0.00000 2.01822861e+00 1.55151858e+00 2.42164607e-02 2.45079249e+02 -1.07793153e+00 2.19531012e+02 2.00523571e+00 -1.27323486e+01 1.48622238e+02 -4.4221 0.0003 0.0014 0.0017 3.0316 10.4301 18.0415 18.7703 33.3049 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 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.8949 18.5824 33.2722 36.0459 41.9271 65.5650 84.3350 99.9235 106.7356 133.1589 147.4377 164.0113 181.2780 214.9710 234.3914 253.3240 276.0218 314.9377 323.9370 344.9996 376.3398 393.1057 417.2189 420.0035 462.7273 481.8896 496.2147 500.0046 546.2662 571.2355 598.7397 613.3284 623.9423 651.3745 697.6696 725.3163 732.1468 768.1969 779.8112 791.7033 801.9101 824.8871 827.6548 877.1944 909.0717 926.7534 938.0709 955.2036 955.7530 981.4010 990.5083 991.8411 994.3678 1010.2096 1041.3572 1043.6571 1063.5434 1071.4801 1091.1076 1108.4474 1110.2159 1139.9471 1173.5729 1176.1816 1204.6367 1211.6380 1224.1379 1256.1048 1262.7077 1280.0137 1291.1866 1338.9758 1355.7739 1364.4044 1370.6504 1383.2565 1386.0906 1401.7620 1405.7803 1433.1562 1447.0720 1451.5242 1463.6146 1471.4445 1475.5504 1477.1704 1482.1667 1486.4204 1582.6142 1583.7993 1604.8985 1606.0383 1619.8259 2949.5729 2978.1019 2986.3276 3010.1252 3012.3641 3058.6938 3071.7966 3084.3272 3094.8308 3102.4051 3124.2335 3131.9474 3146.1081 3154.0320 3161.8701 3165.5577 3173.4050 3181.5842 3.8439 5.2600 2.9578 5.1536 3.9825 7.2251 4.6861 3.1803 1.1921 8.3624 2.8029 3.2639 3.5741 2.3136 2.0334 3.1867 3.1568 6.6510 3.5854 3.2271 5.7721 5.2832 3.0214 4.2885 3.1630 4.2445 3.8161 2.9288 5.0042 3.6463 4.1018 5.8871 7.1484 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