Gaussian 09 GINC-KIMIK2078 CBGUSER 000277170 EM64L-G09RevD.01 20-Mar-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 216.15129999999988 0 1 AuxInfo=1/0/N:17,15,16,9,13,14,7,8,10,5,11,12,6,4,3,1,2/E:(2,3)(5,6)(7,8)/CRV:1.3,2.3,3.3,5.3,6.3,9.3,11.3,12.3,16.1,17.1/rA:31O1O1NNCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s3s5;s5;s5;s7s8;s6;s1s4s6;s2s3s4;s10;s10;s13;s14;s15s16;s5;s7;s7;s8;s8;s9;s9;s3;s4;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20037.inp" -scrdir="/scratch/" chk=000277170.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000277170 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 14 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 15.9949146 15.9949146 14.0030740 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 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 0 0 2 2 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 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 2 3 3 3 4 4 4 5 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 13 13 14 14 15 15 16 16 17 11 12 6 12 25 11 12 26 6 7 8 18 10 11 9 19 20 9 21 22 23 24 13 14 15 27 16 28 17 29 17 30 31 1.2023 1.2056 1.4979 1.4168 1.0163 1.4189 1.4391 1.0165 1.5394 1.5517 1.5517 1.1106 1.521 1.5691 1.5462 1.097 1.0944 1.5456 1.0948 1.0967 1.0952 1.0961 1.4006 1.4052 1.3993 1.0896 1.3957 1.0938 1.3969 1.0892 1.3993 1.0894 1.0887 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 12 11 11 12 6 6 6 7 7 8 3 3 3 5 5 10 5 5 5 9 9 19 5 5 5 9 9 21 7 7 7 8 8 23 6 6 13 1 1 4 2 2 3 10 10 15 10 10 16 13 13 17 14 14 17 15 15 16 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 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 12 25 25 12 26 26 7 8 18 8 18 18 5 10 11 10 11 11 9 19 20 19 20 20 9 21 22 21 22 22 8 23 24 23 24 24 13 14 14 4 6 6 3 4 4 15 27 27 16 28 28 17 29 29 17 30 30 16 31 31 111.9936 118.6748 120.3445 112.3297 124.662 122.9362 117.142 115.8527 108.3414 89.7328 112.3938 112.5598 113.3029 111.4899 102.1718 110.1867 109.2542 110.1415 90.0392 113.7608 116.0265 114.5576 114.8774 107.1796 90.0615 115.4767 113.805 115.325 114.7085 107.0872 90.166 114.6947 114.5095 114.8444 114.5509 107.5882 121.6995 118.7331 119.5505 124.3918 129.1297 106.467 127.518 125.7954 106.661 120.0219 120.8622 119.1107 120.1791 120.2171 119.5954 120.3328 119.6513 120.0156 120.181 119.7789 120.0398 119.7336 120.1754 120.0905 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 12 12 12 25 25 25 6 6 25 25 12 12 26 26 11 11 26 26 7 7 7 8 8 8 18 18 18 6 6 6 8 8 8 18 18 18 6 6 6 7 7 7 18 18 18 3 3 5 5 11 11 3 3 5 5 10 10 5 5 5 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 6 6 14 14 6 6 13 13 10 10 27 27 10 10 28 28 13 13 29 29 14 14 30 30 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 6 6 6 6 6 6 12 12 12 12 11 11 11 11 12 12 12 12 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 5 10 11 5 10 11 2 4 2 4 1 6 1 6 2 3 2 3 3 10 11 3 10 11 3 10 11 9 19 20 9 19 20 9 19 20 9 21 22 9 21 22 9 21 22 13 14 13 14 13 14 1 4 1 4 1 4 8 23 24 8 23 24 8 23 24 7 23 24 7 23 24 7 23 24 15 27 15 27 16 28 16 28 17 29 17 29 17 30 17 30 16 31 16 31 15 31 15 31 -111.5355 123.4781 5.8652 35.8065 -89.1799 153.2072 175.4107 -6.3619 28.6816 -153.091 178.365 -0.4971 -4.6539 176.484 -177.5635 4.1698 5.3951 -172.8716 45.2154 170.9015 -67.9648 -58.8237 66.8624 -172.0039 173.6035 -60.7105 60.4233 -119.3587 123.615 -1.4225 -0.1733 -117.1997 117.7628 114.2214 -2.8049 -127.8424 120.4834 2.1671 -122.3007 0.1734 -118.1429 117.3893 -114.0695 127.6142 3.1464 18.8319 -162.6696 -107.8752 70.6233 131.5225 -49.9789 178.1012 -3.1093 -61.6332 117.1563 59.5279 -121.6825 0.174 117.8055 -117.0823 116.4888 -125.8797 -0.7675 -118.7718 -1.1404 123.9718 -0.174 -117.6732 117.0456 118.2756 0.7765 -124.5047 -116.5844 125.9164 0.6352 178.2085 -2.6269 -0.2781 178.8865 -178.2606 2.8002 0.271 -178.6682 0.0179 179.8154 -179.1613 0.6362 -0.0028 -179.7908 178.943 -0.845 0.2511 179.9983 -179.5458 0.2015 -0.2583 179.9942 179.5291 -0.2184 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 186 186 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= 8515 NPrTT= 43764 LenC2= 7955 LenP2D= 26895. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 6.56D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00177 0.00303 0.00390 0.00496 0.00619 0.01225 0.01292 0.01598 0.02048 0.02090 0.02104 0.02109 0.02115 0.02118 0.02128 0.02131 0.02252 0.02266 0.02524 0.02915 0.03890 0.04139 0.04335 0.04704 0.04709 0.04786 0.04824 0.05202 0.06141 0.06333 0.06414 0.06975 0.07191 0.07770 0.08334 0.08867 0.10930 0.12803 0.15313 0.15837 0.15977 0.15997 0.15999 0.16002 0.16083 0.19470 0.20337 0.21980 0.22003 0.23412 0.23761 0.24572 0.25010 0.25207 0.25628 0.25744 0.25964 0.27121 0.28526 0.28697 0.31030 0.31295 0.32818 0.34029 0.34104 0.34136 0.34218 0.34316 0.34428 0.34449 0.34854 0.34890 0.34928 0.35071 0.37128 0.39874 0.40593 0.41648 0.41841 0.44919 0.45133 0.45415 0.45884 0.46032 0.48708 0.82070 1.02709 RFO step: Lambda=-4.03800429D-07. 1 2 3 0.00180623 0.00000176 0.00000000 0.00000352 0.00000336 0.00000336 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 A56 A57 A58 A59 A60 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 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 2.36739 2.36824 2.78632 2.62223 1.92326 2.63615 2.70657 1.92814 2.94217 2.96254 2.96417 2.08653 2.91695 2.96098 2.96633 2.08187 2.08780 2.96720 2.09081 2.08124 2.08178 2.08553 2.67555 2.68285 2.67180 2.06892 2.66629 2.06898 2.66890 2.07071 2.67334 2.07046 2.07037 1.99710 2.16914 2.11262 1.97792 2.17596 2.12901 2.09245 2.07705 1.87397 1.55510 1.92008 1.92728 1.96076 1.97417 1.76203 1.93561 1.89725 1.92557 1.53907 2.04195 1.95294 2.05650 1.94684 1.90450 1.53825 1.96276 2.04430 1.94492 2.06181 1.89297 1.55284 2.04358 1.95447 2.04274 1.95129 1.90007 2.11966 2.08655 2.07697 2.21949 2.21036 1.85314 2.24965 2.19944 1.83407 2.10349 2.09391 2.08558 2.10122 2.09177 2.08955 2.09890 2.08838 2.09589 2.10101 2.08731 2.09485 2.08459 2.09915 2.09940 -2.02381 2.05156 -0.00550 1.01855 -1.18926 3.03686 3.12290 -0.01236 0.07700 -3.05827 3.09002 -0.03185 -0.02591 3.13541 -3.10718 0.02832 0.00953 -3.13815 0.82232 3.05075 -1.11258 -1.05105 1.17739 -2.98594 3.02837 -1.02638 1.09347 -2.46419 1.71533 -0.50011 -0.31063 -2.41429 1.65346 1.63459 -0.46907 -2.68451 2.47711 0.51413 -1.69612 0.31054 -1.65243 2.42050 -1.62786 2.69235 0.48209 0.08946 -3.05382 -2.13164 1.00826 2.04841 -1.09487 -3.10031 0.02169 -1.03529 2.08671 1.09069 -2.07049 0.31032 2.40648 -1.66472 2.40099 -1.78603 0.42596 -1.65959 0.43658 2.64856 -0.31015 -2.40706 1.66786 1.66980 -0.42711 -2.63539 -2.40450 1.78177 -0.42650 3.11966 -0.04400 -0.02025 3.09927 -3.12594 0.05441 0.01400 -3.08883 0.00967 -3.13974 -3.10996 0.02382 0.00287 -3.13194 3.10575 -0.02906 0.00738 3.13801 -3.12637 0.00426 -0.01361 3.13894 3.12117 -0.00946 -0.00011 -0.00014 0.00000 -0.00007 -0.00004 -0.00003 0.00007 -0.00001 0.00001 -0.00004 -0.00007 0.00005 -0.00004 -0.00003 -0.00003 -0.00004 0.00004 -0.00004 0.00001 -0.00001 -0.00002 0.00002 0.00001 -0.00004 -0.00004 -0.00001 -0.00001 0.00002 0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00003 -0.00002 -0.00001 -0.00002 0.00003 -0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00005 0.00002 0.00001 0.00006 -0.00002 -0.00008 -0.00002 0.00006 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00011 -0.00013 0.00001 -0.00005 0.00003 0.00002 0.00005 -0.00003 -0.00002 -0.00001 0.00002 -0.00002 0.00000 -0.00002 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00003 -0.00005 -0.00001 0.00005 -0.00004 -0.00001 0.00005 -0.00002 0.00003 0.00000 -0.00002 0.00001 -0.00001 0.00004 -0.00002 0.00003 -0.00003 -0.00003 -0.00001 -0.00001 -0.00001 0.00001 0.00002 -0.00001 0.00001 0.00002 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00003 0.00003 0.00002 -0.00002 -0.00002 -0.00003 -0.00002 -0.00005 -0.00001 -0.00004 0.00003 0.00000 0.00002 0.00004 0.00001 0.00003 -0.00006 -0.00005 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00002 0.00000 -0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00002 0.00001 0.00002 0.00001 -0.00002 -0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00003 -0.00001 -0.00007 -0.00007 -0.00006 -0.00012 -0.00003 -0.00002 -0.00013 0.00001 -0.00004 0.00007 -0.00008 0.00012 -0.00004 -0.00002 -0.00002 0.00001 0.00004 -0.00004 -0.00004 0.00003 -0.00007 -0.00003 -0.00001 0.00001 -0.00005 0.00000 -0.00005 -0.00001 -0.00002 -0.00001 -0.00002 0.00007 0.00008 0.00003 0.00004 0.00001 -0.00005 -0.00003 -0.00001 0.00001 -0.00010 0.00011 0.00001 0.00017 0.00005 -0.00008 -0.00008 0.00003 -0.00009 -0.00011 -0.00002 0.00009 -0.00006 0.00008 0.00001 -0.00012 0.00006 -0.00006 0.00016 -0.00006 0.00000 -0.00010 -0.00005 0.00007 -0.00004 0.00012 0.00000 0.00009 -0.00010 0.00001 0.00003 -0.00001 -0.00001 0.00004 -0.00002 -0.00003 -0.00001 0.00014 -0.00013 0.00000 -0.00003 0.00003 0.00001 -0.00004 0.00003 0.00001 -0.00003 0.00002 -0.00002 0.00001 0.00001 -0.00169 -0.00176 -0.00163 0.00088 0.00081 0.00094 0.00017 0.00154 -0.00232 -0.00095 0.00045 -0.00025 0.00058 -0.00011 0.00058 -0.00074 0.00044 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2.78627 2.62210 1.92319 2.63616 2.70684 1.92812 2.94220 2.96239 2.96394 2.08663 2.91689 2.96087 2.96624 2.08178 2.08791 2.96705 2.09080 2.08123 2.08175 2.08555 2.67558 2.68279 2.67173 2.06890 2.66628 2.06901 2.66891 2.07069 2.67331 2.07044 2.07037 1.99716 2.16911 2.11273 1.97784 2.17611 2.12894 2.09222 2.07693 1.87387 1.55495 1.92074 1.92730 1.96048 1.97477 1.76205 1.93522 1.89692 1.92597 1.53901 2.04187 1.95314 2.05652 1.94667 1.90455 1.53824 1.96283 2.04431 1.94484 2.06173 1.89305 1.55264 2.04350 1.95452 2.04268 1.95139 1.90021 2.12004 2.08617 2.07697 2.21938 2.21046 1.85317 2.24981 2.19932 1.83403 2.10350 2.09403 2.08544 2.10123 2.09172 2.08959 2.09890 2.08843 2.09583 2.10099 2.08732 2.09485 2.08459 2.09912 2.09942 -2.02486 2.05078 -0.00703 1.01918 -1.18837 3.03701 3.12344 -0.01112 0.07593 -3.05864 3.08993 -0.03244 -0.02573 3.13508 -3.10685 0.02798 0.00961 -3.13874 0.82108 3.04978 -1.11351 -1.05181 1.17690 -2.98640 3.02777 -1.02671 1.09318 -2.46450 1.71504 -0.50059 -0.31127 -2.41491 1.65264 1.63400 -0.46964 -2.68527 2.47734 0.51445 -1.69599 0.31119 -1.65169 2.42104 -1.62786 2.69244 0.48199 0.08765 -3.05713 -2.13324 1.00516 2.04721 -1.09757 -3.09960 0.02290 -1.03502 2.08749 1.09052 -2.07016 0.31095 2.40690 -1.66412 2.40151 -1.78572 0.42644 -1.65913 0.43683 2.64899 -0.31079 -2.40746 1.66721 1.66922 -0.42746 -2.63598 -2.40512 1.78139 -0.42713 3.11905 -0.04487 -0.01937 3.09990 -3.12525 0.05485 0.01323 -3.08985 0.00931 -3.14005 -3.11007 0.02376 0.00300 -3.13188 3.10614 -0.02874 0.00710 3.13818 -3.12670 0.00438 -0.01322 3.13889 3.12163 -0.00944 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000143 0.000030 0.009356 0.001807 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.714683e-07 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 2 3 3 3 4 4 4 5 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 13 13 14 14 15 15 16 16 17 11 12 6 12 25 11 12 26 6 7 8 18 10 11 9 19 20 9 21 22 23 24 13 14 15 27 16 28 17 29 17 30 31 1.2528 1.2532 1.4745 1.3876 1.0177 1.395 1.4323 1.0203 1.5569 1.5677 1.5686 1.1041 1.5436 1.5669 1.5697 1.1017 1.1048 1.5702 1.1064 1.1013 1.1016 1.1036 1.4158 1.4197 1.4139 1.0948 1.4109 1.0949 1.4123 1.0958 1.4147 1.0956 1.0956 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 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 6 6 12 11 11 12 6 6 6 7 7 8 3 3 3 5 5 10 5 5 5 9 9 19 5 5 5 9 9 21 7 7 7 8 8 23 6 6 13 1 1 4 2 2 3 10 10 15 10 10 16 13 13 17 14 14 17 15 15 16 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 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 12 25 25 12 26 26 7 8 18 8 18 18 5 10 11 10 11 11 9 19 20 19 20 20 9 21 22 21 22 22 8 23 24 23 24 24 13 14 14 4 6 6 3 4 4 15 27 27 16 28 28 17 29 29 17 30 30 16 31 31 114.4253 124.2825 121.0444 113.3264 124.6734 121.9835 119.8883 119.0062 107.3708 89.1006 110.0126 110.425 112.3431 113.1118 100.9566 110.902 108.7046 110.3271 88.1821 116.9949 111.8954 117.8286 111.5454 109.1198 88.1353 112.4579 117.1298 111.436 118.133 108.4592 88.9711 117.0887 111.983 117.0407 111.8009 108.866 121.4476 119.5506 119.0018 127.1676 126.6444 106.1774 128.8956 126.0189 105.0845 120.5212 119.9721 119.4947 120.3909 119.8499 119.7221 120.2579 119.6552 120.0855 120.3787 119.5938 120.0263 119.438 120.2721 120.2869 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 12 12 12 25 25 25 6 6 25 25 12 12 26 26 11 11 26 26 7 7 7 8 8 8 18 18 18 6 6 6 8 8 8 18 18 18 6 6 6 7 7 7 18 18 18 3 3 5 5 11 11 3 3 5 5 10 10 5 5 5 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 6 6 14 14 6 6 13 13 10 10 27 27 10 10 28 28 13 13 29 29 14 14 30 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 6 6 6 6 6 6 12 12 12 12 11 11 11 11 12 12 12 12 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 5 10 11 5 10 11 2 4 2 4 1 6 1 6 2 3 2 3 3 10 11 3 10 11 3 10 11 9 19 20 9 19 20 9 19 20 9 21 22 9 21 22 9 21 22 13 14 13 14 13 14 1 4 1 4 1 4 8 23 24 8 23 24 8 23 24 7 23 24 7 23 24 7 23 24 15 27 15 27 16 28 16 28 17 29 17 29 17 30 17 30 16 31 16 31 15 31 15 -115.9559 117.5457 -0.3153 58.3586 -68.1397 173.9993 178.9292 -0.7083 4.4116 -175.2259 177.0451 -1.8248 -1.4845 179.6456 -178.0284 1.6228 0.5459 -179.8028 47.1153 174.7952 -63.7461 -60.2205 67.4594 -171.0819 173.5128 -58.8073 62.6514 -141.188 98.2811 -28.6539 -17.7979 -138.3288 94.7362 93.655 -26.876 -153.811 141.928 29.4577 -97.1807 17.7929 -94.6774 138.6842 -93.2695 154.2602 27.6218 5.1258 -174.971 -122.134 57.7692 117.3651 -62.7317 -177.6346 1.243 -59.3178 119.5598 62.492 -118.6304 17.7797 137.8813 -95.3812 137.5666 -102.3318 24.4056 -95.0876 25.014 151.7515 -17.7702 -137.9141 95.5611 95.6723 -24.4717 -150.9964 -137.7679 102.0881 -24.4367 178.7436 -2.5211 -1.1601 177.5752 -179.1033 3.1176 0.8022 -176.9769 0.5538 -179.8937 -178.1876 1.365 0.1644 -179.4472 177.9463 -1.6653 0.4229 179.7949 -179.1277 0.2443 -0.78 179.8481 178.8299 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 216.15129999999988 AuxInfo=1/0/N:17,15,16,9,13,14,7,8,10,5,11,12,6,4,3,1,2/E:(2,3)(5,6)(7,8)/CRV:1.3,2.3,3.3,5.3,6.3,9.3,11.3,12.3,16.1,17.1/rA:31O1O1NNCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s3s5;s5;s5;s7s8;s6;s1s4s6;s2s3s4;s10;s10;s13;s14;s15s16;s5;s7;s7;s8;s8;s9;s9;s3;s4;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.620252 0.000000 3.568286 2.354024 0.000000 2.320795 2.356752 2.290743 0.000000 3.119922 4.538289 2.537242 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6.191840 5.483490 7.753427 6.376708 7.871565 3.940177 6.209727 7.135601 3.444473 3.444725 2.180600 2.182877 1.095593 6.013144 8.369147 8.155512 6.397990 5.924814 8.659846 8.187772 6.388932 7.811835 4.342782 4.344986 2.513923 2.515485 0.000000 0.6174324 0.3939018 0.3289811 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= 195 195 195 195 195 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 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= 8515 NPrTT= 43764 LenC2= 7934 LenP2D= 26724. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 9.27D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 195 195 195 195 195 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -762.372193912312 -762.219884163891 0.152309748421 -762.633352721890 -0.413468557999 -762.714327029139 -0.080974307249 -762.745418947782 -0.031091918642 -762.752077517565 -0.006658569784 -762.752454868608 -0.000377351043 -762.752486057077 -0.000031188469 -762.752490757908 -0.000004700831 -762.752519137031 -0.000028379123 -762.752519229514 -0.000000092482 -762.752519520794 -0.000000291280 -762.752519646306 -0.000000125512 -762.752519676822 -0.000000030516 -762.752519678841 -0.000000002019 -762.752519678966 -0.000000000125 -762.752519678966 -0.000000000001 -762.752519678989 -0.000000000023 -762.752519679 18 7.597830624856e+02 -4.208546697586e+03 1.470680361085e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153351. IVT= 138600 IEndB= 138600 NGot= 402653184 MDV= 208440034 LenX= 208440034 LenY= 208400389 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.47617876e-01 -1.12288049e+00 -3.91959529e-01 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 7 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 -0.023482519 -0.021421972 0.068854279 0.044121574 0.043690585 -0.032085661 0.004008482 -0.005340476 0.025776009 -0.012358087 -0.015206855 -0.016787233 -0.004501024 -0.002382913 0.010344471 0.002922311 0.013880738 -0.001731627 0.009341291 -0.000730589 0.008979992 -0.008738931 -0.005794473 -0.004659888 0.008283459 -0.006462220 -0.006644381 0.004816412 0.000190719 0.003945848 0.032310424 0.028937701 -0.064553534 -0.042968075 -0.040421410 0.025856073 0.003380284 0.002138296 -0.007484424 0.002091260 -0.005164048 0.008956122 -0.003453418 0.002419735 -0.008770454 -0.005928941 -0.002824666 0.006960034 -0.011189289 -0.000336500 -0.000709413 0.000544736 0.004364238 -0.002965564 0.001277589 -0.001918161 0.003062734 0.002089127 0.005668252 -0.000811132 -0.002849108 0.003108283 -0.004843645 -0.002399152 -0.002584627 -0.000262927 0.002738140 0.002158532 -0.004353283 0.001167934 -0.003921406 0.000088342 0.002080647 0.004083395 -0.005867467 0.002004784 0.001802007 0.001789967 0.003277402 0.001925041 -0.000858571 0.000630092 0.000042735 0.000065895 -0.001916536 0.001192262 -0.003920435 -0.002462846 -0.001138697 0.003285054 -0.004838021 0.000046495 -0.000655185 0.068854279 0.016017379 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -762.767444492435 -762.767576452306 -0.000131959870 -762.767567868619 0.000008583687 -762.767577742897 -0.000009874279 -762.767762770047 -0.000185027150 -762.767763057839 -0.000000287792 -762.767763038765 0.000000019073 -762.767763187753 -0.000000148988 -762.767763199805 -0.000000012052 -762.767763200611 -0.000000000806 -762.767763200775 -0.000000000165 -762.767763200732 0.000000000043 -762.767763200797 -0.000000000065 -762.767763201 13 7.590582210872e+02 -4.178656284293e+03 1.456137045675e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153351. IVT= 138600 IEndB= 138600 NGot= 402653184 MDV= 208440034 LenX= 208440034 LenY= 208400389 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 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 -18.767459 -18.755503 -14.058421 -14.044177 -10.049733 -10.030906 -9.983365 -9.931289 -9.923780 -9.916196 -9.915503 -9.914515 -9.914202 -9.912163 -9.907649 -9.903937 -9.902405 -0.995667 -0.970274 -0.907753 -0.842702 -0.788409 -0.778503 -0.718525 -0.683658 -0.663381 -0.613190 -0.601842 -0.601010 -0.572938 -0.555414 -0.537656 -0.508289 -0.482626 -0.471358 -0.468043 -0.448185 -0.436687 -0.430078 -0.410893 -0.405657 -0.386905 -0.385227 -0.380582 -0.373820 -0.358627 -0.355575 -0.350789 -0.333064 -0.325073 -0.313263 -0.309970 -0.291031 -0.282141 -0.280174 -0.257031 -0.248940 -0.237511 -0.235465 -0.231704 -0.220804 -0.068379 -0.046841 -0.044532 -0.000221 0.033161 0.055862 0.066783 0.072983 0.083762 0.084553 0.094691 0.095439 0.110266 0.125231 0.130843 0.132752 0.136200 0.149580 0.150874 0.155802 0.160410 0.172054 0.181944 0.189833 0.199992 0.206955 0.212361 0.218173 0.220865 0.227923 0.236922 0.240133 0.251278 0.256546 0.261135 0.262614 0.274233 0.282034 0.296589 0.304828 0.314543 0.317573 0.323574 0.329097 0.339502 0.343046 0.349841 0.357607 0.364682 0.370741 0.379821 0.395394 0.398484 0.400438 0.406481 0.416288 0.425138 0.429752 0.437779 0.442480 0.467016 0.472098 0.482166 0.486161 0.494765 0.501636 0.513194 0.522746 0.549682 0.557673 0.564192 0.589697 0.598913 0.607273 0.619881 0.622629 0.651878 0.670648 0.700901 0.707033 0.718761 0.726566 0.765939 0.788409 0.797803 0.809440 0.830264 0.853031 0.872476 0.878908 0.890038 0.903562 0.909816 0.923823 0.953148 0.963532 0.976003 0.990805 1.000912 1.025298 1.029500 1.063501 1.081764 1.115839 1.132661 1.141181 1.149745 1.174943 1.219458 1.228162 1.261433 1.283172 1.298266 1.335117 1.413547 1.483508 1.520716 1.545831 1.637017 1.722445 22.299278 22.386302 22.451590 22.534791 22.548993 22.551638 22.594242 22.608462 22.647854 22.677286 22.691774 22.697557 22.772422 31.454651 31.520977 41.524775 41.545999 29.117003 29.117683 22.043251 22.044280 15.958850 15.956159 15.957430 15.954513 15.957348 15.954610 15.955698 15.955706 15.955962 15.954257 15.957768 15.958596 15.957401 2.230957 2.629185 2.272166 2.023990 1.546845 1.392989 1.639893 1.604940 1.689163 1.443003 1.438470 1.742208 1.609376 1.460687 1.551802 1.336262 1.143788 1.626792 1.341730 1.240483 1.060404 1.411462 1.330716 1.526375 1.760001 1.632504 1.493137 2.256353 1.519233 1.307421 1.141287 1.103875 1.250274 1.405220 1.371811 1.277278 1.341962 1.380011 2.143696 2.140418 1.963371 1.365736 1.526859 2.098467 2.093328 1.402924 1.608015 2.316711 1.424267 1.300740 1.303261 1.344255 1.295281 1.519834 1.479629 1.425018 1.448445 1.160029 1.703116 1.195475 1.290661 1.245995 1.352569 1.371539 1.516134 1.787945 2.009479 1.477805 1.278346 1.257475 1.147893 1.567024 1.592963 1.639989 1.481465 1.598989 1.320227 1.512475 1.298272 1.489493 1.367325 1.566329 1.441626 1.766681 1.495974 1.372400 1.569868 1.691521 1.869348 1.461950 2.047725 1.637902 2.946056 1.640956 1.791387 2.104126 1.463729 1.572030 1.691052 2.085768 2.014361 1.850696 1.900147 2.266414 2.324690 2.663184 2.216847 2.483938 2.941423 2.897228 2.035031 2.065344 2.250379 2.023663 1.992040 2.256711 1.941947 2.090974 2.925099 2.193557 1.957484 2.233792 2.465282 2.283428 2.632241 2.452627 2.554295 2.840705 2.670891 2.591761 2.710910 2.773976 2.776713 2.661282 2.899459 2.802569 2.889000 2.867776 2.926764 2.885598 2.969108 2.913149 3.039397 2.861127 2.991885 2.917500 2.968995 2.641630 2.603206 2.651258 3.039101 2.532292 2.658110 2.886734 2.993789 2.838897 2.815423 2.813692 3.286458 3.459400 3.346807 3.588783 5.105811 5.184482 57.409266 57.396432 57.402802 57.416048 57.407339 57.407122 57.403764 57.400912 57.402483 57.394619 57.365403 57.398760 57.382080 80.073179 80.075830 105.846464 105.841961 7.590582210872D+02 PT3651.600S 2018-03-20T21:54:31.000+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 N 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 -0.176228 -0.182295 -0.436822 -0.434063 -0.064831 -0.058602 -0.516691 -0.557184 -0.437595 0.502672 0.179779 0.134148 -0.414433 -0.375318 -0.235312 -0.259118 -0.242635 0.263727 0.239212 0.238206 0.239330 0.248455 0.229365 0.235120 0.316653 0.345058 0.249632 0.273640 0.230857 0.231438 0.233835 0.00000 -10.03091 -9.98337 -9.93129 -9.92378 -9.91620 -9.91550 -9.91451 -9.91420 -9.91216 -9.90765 -9.90394 -9.90240 -0.99567 -0.97027 -0.90775 -0.84270 -0.78841 -0.77850 -0.71852 -0.68366 -0.66338 -0.61319 -0.60184 -0.60101 -0.57294 -0.55541 -0.53766 -0.50829 -0.48263 -0.47136 -0.46804 -0.44819 -0.43669 -0.43008 -0.41089 -0.40566 -0.38690 -0.38523 -0.38058 -0.37382 -0.35863 -0.35557 -0.35079 -0.33306 -0.32507 -0.31326 -0.30997 -0.29103 -0.28214 -0.28017 -0.25703 -0.24894 -0.23751 -0.23546 -0.23170 -0.22080 -0.06838 -0.04684 -0.04453 -0.00022 0.03316 0.05586 0.06678 0.07298 0.08376 0.08455 0.09469 0.09544 0.11027 0.12523 0.13084 0.13275 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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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13253 0.85914 0.97653 0.85532 1.10114 1.19641 1.07768 0.37680 0.40558 0.23257 1.13253 0.85918 0.97710 0.84117 1.06254 1.08360 1.23421 0.33948 0.30892 0.38806 1.15908 0.83116 0.81048 0.76785 1.11931 1.02784 0.98412 0.35017 0.22203 0.18523 1.15917 0.83107 0.83046 0.71774 1.09961 1.04227 0.98042 0.35665 0.23766 0.14573 1.17439 0.81400 0.72751 0.60536 0.86878 0.83335 0.89600 0.02642 0.05261 0.09777 1.17437 0.81375 0.72682 0.65015 0.88272 0.88018 0.80294 0.02556 0.01026 -0.00915 1.17431 0.81421 0.72440 0.65630 0.85953 0.87906 0.90924 0.10604 0.13289 0.23929 1.17433 0.81421 0.72590 0.64588 0.88334 0.88353 0.87427 0.17766 0.21101 0.09623 1.17433 0.81429 0.72679 0.62381 0.85910 0.88830 0.89175 0.14690 0.10539 0.20680 1.17440 0.81386 0.75177 0.42313 0.87128 0.82677 0.88457 -0.19064 0.05748 -0.09783 1.17455 0.81399 0.78910 0.25835 0.76414 0.81230 0.89968 0.12706 0.10177 0.09387 1.17448 0.81436 0.79134 0.13015 0.81273 0.84538 0.83843 0.13146 0.13036 0.18366 1.17438 0.81403 0.74971 0.56361 0.92411 0.81640 0.87541 0.07855 0.22141 0.20387 1.17437 0.81402 0.75214 0.55820 0.92348 0.80740 0.88778 0.03441 0.22369 0.18689 1.17442 0.81413 0.75530 0.52759 0.91509 0.80831 0.88061 0.00993 0.19392 0.14564 1.17441 0.81411 0.75458 0.53683 0.92208 0.80425 0.87849 0.04164 0.20267 0.12143 1.17442 0.81416 0.75574 0.53820 0.93912 0.79919 0.86357 0.14126 0.16112 0.05392 0.51584 0.21862 0.51621 0.24037 0.51241 0.26409 0.51470 0.29594 0.51607 0.23666 0.51638 0.25346 0.51372 0.26751 0.48856 0.19072 0.48190 0.16970 0.51581 0.24382 0.51327 0.22915 0.51579 0.25587 0.51568 0.25613 0.51556 0.25276 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 N 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 -0.213705 -0.226799 -0.457266 -0.400769 -0.096195 0.042407 -0.495276 -0.486339 -0.437463 0.485201 0.165191 0.147652 -0.421466 -0.362367 -0.224936 -0.250498 -0.240699 0.265542 0.243420 0.223504 0.189354 0.247276 0.230156 0.218769 0.320718 0.348408 0.240370 0.257584 0.228344 0.228195 0.231685 0.00000 -5.53180265e-01 -1.02959575e+00 -5.37580323e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4060 -2.6170 -1.3664 3.2699 -96.5252 -103.9672 -102.3162 -6.4062 4.4806 3.1772 4.4110 -3.0310 -1.3800 -6.4062 4.4806 3.1772 -67.1133 -15.4232 -35.3407 -18.2800 -18.9153 14.3619 -6.5905 7.2321 29.8316 32.3717 -2583.2679 -1552.8135 -871.8204 -38.8820 45.3930 -68.9882 33.8833 -16.6362 -47.2817 -783.6430 -562.4333 -366.0443 6.5176 65.4417 1.5837 0 -762.7677632 4.293E-9 6.064E-5 3.2794512,-2.2534447,-1.0260066,-4.7628624,3.3312336,2.3621865 C01 [X(C13H14N2O2)] -0.5531803 -1.0295957 -0.5375803 @ 0.000012065 0.000072002 -0.000087894 -0.000033557 -0.000111335 0.000103025 0.000149313 -0.000034633 0.000043077 -0.000015038 -0.000014785 0.000150182 0.000061608 -0.000173286 0.000046711 -0.000153542 0.000185541 0.000007422 -0.000046853 0.000047957 -0.000044160 0.000048956 0.000085111 0.000041389 -0.000022976 -0.000022999 0.000022675 0.000002787 0.000046867 0.000022977 0.000075078 -0.000143621 0.000019636 -0.000075409 0.000126297 -0.000241315 -0.000044641 -0.000059957 -0.000022608 0.000032240 -0.000028464 -0.000033438 0.000049974 0.000005535 -0.000022175 -0.000008635 -0.000004086 -0.000031219 0.000004132 -0.000001854 0.000019904 -0.000090279 0.000011439 0.000025921 -0.000026361 0.000012686 -0.000021719 0.000043116 0.000018251 -0.000019638 0.000010844 0.000003066 -0.000008105 0.000023624 0.000000677 0.000011232 -0.000007327 0.000027834 0.000018500 0.000009353 -0.000007876 0.000018465 0.000002470 0.000002756 0.000045419 -0.000003922 0.000003477 -0.000016214 -0.000021089 0.000002286 -0.000006147 0.000022819 -0.000022493 -0.000007166 -0.000002913 -0.000012867 -0.000002112 0.000001286 -0.000003065 -0.000013848 0.000002876 -0.000010459 -0.000018778 216.15129999999988 AuxInfo=1/0/N:17,15,16,9,13,14,7,8,10,5,11,12,6,4,3,1,2/E:(2,3)(5,6)(7,8)/CRV:1.3,2.3,3.3,5.3,6.3,9.3,11.3,12.3,16.1,17.1/rA:31O1O1NNCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s3s5;s5;s5;s7s8;s6;s1s4s6;s2s3s4;s10;s10;s13;s14;s15s16;s5;s7;s7;s8;s8;s9;s9;s3;s4;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2078 CBGUSER 000277170 EM64L-G09RevD.01 20-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C13H14N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 216.15129999999988 0 1 AuxInfo=1/0/N:17,15,16,9,13,14,7,8,10,5,11,12,6,4,3,1,2/E:(2,3)(5,6)(7,8)/CRV:1.3,2.3,3.3,5.3,6.3,9.3,11.3,12.3,16.1,17.1/rA:31O1O1NNCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s3s5;s5;s5;s7s8;s6;s1s4s6;s2s3s4;s10;s10;s13;s14;s15s16;s5;s7;s7;s8;s8;s9;s9;s3;s4;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20811.inp" -scrdir="/scratch/" chk=000277170-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000277170 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 14 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 15.9949146 15.9949146 14.0030740 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 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 0 0 2 2 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 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| 0.000292 0.000085 0.040976 0.013948 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.002792e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1200.6932703444 198 464 198 61 61 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 0 216.15129999999988 AuxInfo=1/0/N:17,15,16,9,13,14,7,8,10,5,11,12,6,4,3,1,2/E:(2,3)(5,6)(7,8)/CRV:1.3,2.3,3.3,5.3,6.3,9.3,11.3,12.3,16.1,17.1/rA:31O1O1NNCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s3s5;s5;s5;s7s8;s6;s1s4s6;s2s3s4;s10;s10;s13;s14;s15s16;s5;s7;s7;s8;s8;s9;s9;s3;s4;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.714697 0.000000 3.570248 2.383256 0.000000 2.372139 2.394356 2.238591 0.000000 3.096813 4.620503 2.518613 3.456191 0.000000 2.523432 3.622698 1.474456 2.370462 1.556927 0.000000 3.762268 4.604736 3.096220 3.738968 1.567710 2.704497 0.000000 4.643812 5.352095 3.188504 4.757176 1.568570 2.693112 2.200211 0.000000 5.047213 5.686411 3.940003 5.127855 2.183020 3.584038 1.569711 1.570175 0.000000 3.144611 4.644902 2.518613 3.457931 2.553720 1.543583 4.021938 3.266717 4.551498 0.000000 1.252769 3.559590 2.346779 1.394988 2.538465 1.566885 3.214735 4.007456 4.514430 2.553063 0.000000 3.569530 1.253220 1.387625 1.432255 3.497545 2.406571 3.709487 4.408431 4.861778 3.509316 2.362122 0.000000 4.384082 4.748703 2.867140 4.171442 3.673690 2.582178 5.049292 3.985380 5.409281 1.415839 3.638516 3.852640 0.000000 3.160043 5.904695 3.829860 4.322927 3.091995 2.561208 4.616106 3.855723 5.069567 1.419701 3.129652 4.711615 2.443207 0.000000 5.353712 6.058578 4.280199 5.434863 4.833324 3.881155 6.301347 5.007700 6.518319 2.457000 4.817905 5.212314 1.413859 2.822409 0.000000 4.402793 6.996605 4.973303 5.546426 4.406914 3.864220 5.959130 4.906790 6.240552 2.456223 4.441234 5.870995 2.820074 1.410937 2.441287 0.000000 5.368869 7.071080 5.161496 6.025745 5.135914 4.387928 6.692100 5.404743 6.883442 2.844585 5.150980 6.088064 2.450717 2.451706 1.412321 1.414673 0.000000 2.846879 5.501304 3.437206 3.951006 1.104143 2.160932 2.204908 2.210965 2.709128 2.748846 2.753856 4.311085 4.054767 2.738632 5.015316 4.026564 5.009082 0.000000 3.638818 5.142976 3.900001 3.963386 2.288957 3.354631 1.101679 3.146106 2.300495 4.671371 3.403625 4.256483 5.840327 5.052680 7.061251 6.424009 7.315765 2.490840 0.000000 4.075107 3.747219 2.681051 3.368932 2.229380 2.835035 1.104818 2.756549 2.226742 4.295464 3.275842 3.059437 5.130795 5.150357 6.482235 6.496112 7.073476 3.097437 1.797683 0.000000 5.145122 4.892334 2.830396 4.780229 2.238408 2.831347 2.762532 1.106408 2.226968 3.355107 4.285478 4.113352 3.703249 4.254425 4.774408 5.214702 5.437832 3.109694 3.836311 2.905503 0.000000 5.152225 6.306168 4.028378 5.587275 2.291051 3.336664 3.148443 1.101346 2.304174 3.453673 4.674811 5.317302 4.102241 3.736927 4.854957 4.553915 5.054539 2.503333 3.950538 3.831391 1.791298 0.000000 5.969597 5.862582 4.381847 5.718860 3.127946 4.354040 2.291829 2.291683 1.101631 5.363905 5.317233 5.237629 6.049063 6.027124 7.183178 7.166014 7.683124 3.785076 3.000818 2.515404 2.512228 3.002479 0.000000 5.383489 6.678960 4.881648 5.866687 2.745937 4.283393 2.231348 2.229469 1.103615 5.113798 5.087111 5.788346 6.086080 5.354602 7.080645 6.464856 7.249833 2.849876 2.533027 3.108267 3.105129 2.535328 1.793827 0.000000 4.536765 2.702291 1.017746 3.209096 2.911662 2.213673 3.399822 3.058729 3.882474 2.979154 3.338896 2.101882 2.987744 4.345153 4.340783 5.363854 5.368477 3.931338 4.360850 2.911512 2.369696 3.877503 4.122884 4.906308 0.000000 2.737043 2.713718 3.210892 1.020326 4.369047 3.363314 4.486877 5.718866 5.959650 4.373050 2.146282 2.154186 5.060328 5.117027 6.255740 6.295551 6.800929 4.769358 4.525745 4.072860 5.768654 6.559803 6.524487 6.654167 4.139747 0.000000 4.838434 4.067902 2.478325 4.055258 3.954434 2.792953 5.108560 4.150978 5.485105 2.179917 3.871893 3.390079 1.094827 3.438430 2.172986 3.914494 3.438015 4.579234 5.984718 4.962719 3.605269 4.456975 5.957522 6.310490 2.365488 4.933936 0.000000 2.632230 6.196024 4.193492 4.320543 2.939048 2.754822 4.318154 3.931084 4.876834 2.182101 2.969149 4.952334 3.436851 1.094856 3.916705 2.172838 3.440549 2.251026 4.532239 4.997261 4.564191 3.849493 5.920998 4.997525 4.826076 5.028164 4.346224 0.000000 6.336507 6.450320 4.896386 6.160815 5.744024 4.756118 7.149148 5.773878 7.300315 3.445747 5.714394 5.770985 2.175501 3.918142 1.095773 3.436863 2.178749 6.024426 7.972603 7.230175 5.376481 5.623126 7.862071 7.922927 4.803262 6.953283 2.495158 5.012333 0.000000 4.861380 7.962790 5.949951 6.334994 5.099513 4.732601 6.608714 5.620904 6.858077 3.445412 5.142574 6.804530 3.915614 2.172102 3.435935 1.095639 2.180121 4.516975 6.949701 7.254455 6.064030 5.159267 7.837647 6.926574 6.384496 7.016163 5.009898 2.494993 4.345362 0.000000 6.359090 8.078943 6.227048 7.071793 6.191840 5.483489 7.753427 6.376708 7.871565 3.940177 6.209728 7.135601 3.444473 3.444725 2.180600 2.182877 1.095593 6.013144 8.369147 8.155513 6.397991 5.924815 8.659846 8.187771 6.388932 7.811835 4.342782 4.344985 2.513924 2.515485 0.000000 C13H14N2O2 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 0 216.15129999999988 AuxInfo=1/0/N:17,15,16,9,13,14,7,8,10,5,11,12,6,4,3,1,2/E:(2,3)(5,6)(7,8)/CRV:1.3,2.3,3.3,5.3,6.3,9.3,11.3,12.3,16.1,17.1/rA:31O1O1NNCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s3s5;s5;s5;s7s8;s6;s1s4s6;s2s3s4;s10;s10;s13;s14;s15s16;s5;s7;s7;s8;s8;s9;s9;s3;s4;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6174324 0.3939018 0.3289811 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= 8515 NPrTT= 43764 LenC2= 7934 LenP2D= 26724. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 9.27D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 195 195 195 195 195 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -762.387971839586 -762.122221517921 0.265750321665 -762.634387388578 -0.512165870657 -762.751044267228 -0.116656878650 -762.762870611506 -0.011826344278 -762.767143483049 -0.004272871543 -762.767428235232 -0.000284752183 -762.767457102013 -0.000028866780 -762.767462357763 -0.000005255750 -762.767752331017 -0.000289973254 -762.767751991847 0.000000339171 -762.767752710844 -0.000000718997 -762.767752874433 -0.000000163589 -762.767752935057 -0.000000060624 -762.767752936994 -0.000000001937 -762.767752937128 -0.000000000135 -762.767752937162 -0.000000000034 -762.767752937155 0.000000000007 -762.767752937 18 7.590582624519e+02 -4.178656377635e+03 1.456137091902e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=198153679. IVT= 138928 IEndB= 138928 NGot= 402653184 MDV= 208439706 LenX= 208439706 LenY= 208400061 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= 19701 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= 402652672 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=198023953. 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= 19701 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= 8.71D-15 1.04D-09 XBig12= 2.68D+02 6.85D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 8.71D-15 1.04D-09 XBig12= 5.64D+01 1.32D+00. 93 vectors produced by pass 2 Test12= 8.71D-15 1.04D-09 XBig12= 3.04D-01 5.84D-02. 93 vectors produced by pass 3 Test12= 8.71D-15 1.04D-09 XBig12= 1.82D-04 1.21D-03. 66 vectors produced by pass 4 Test12= 8.71D-15 1.04D-09 XBig12= 4.47D-08 2.13D-05. 8 vectors produced by pass 5 Test12= 8.71D-15 1.04D-09 XBig12= 4.09D-12 1.88D-07. 3 vectors produced by pass 6 Test12= 8.71D-15 1.04D-09 XBig12= 1.05D-15 2.45D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 449 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 149.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 179.188 11.520 131.298 2.029 15.362 139.413 301.341 41.331 220.535 16.509 61.479 298.603 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2062.400S 2018-03-20T22:03:20.000+01:00 -18.76746 -18.75550 -14.05842 -14.04417 -10.04973 -10.03091 -9.98336 -9.93128 -9.92379 -9.91619 -9.91550 -9.91451 -9.91420 -9.91216 -9.90766 -9.90394 -9.90241 -0.99567 -0.97027 -0.90775 -0.84270 -0.78841 -0.77851 -0.71852 -0.68365 -0.66338 -0.61319 -0.60185 -0.60101 -0.57294 -0.55541 -0.53765 -0.50829 -0.48262 -0.47136 -0.46804 -0.44819 -0.43669 -0.43008 -0.41089 -0.40565 -0.38690 -0.38523 -0.38058 -0.37382 -0.35863 -0.35558 -0.35079 -0.33306 -0.32507 -0.31327 -0.30997 -0.29103 -0.28215 -0.28018 -0.25703 -0.24894 -0.23751 -0.23546 -0.23170 -0.22080 -0.06838 -0.04684 -0.04453 -0.00022 0.03316 0.05585 0.06678 0.07298 0.08376 0.08455 0.09469 0.09543 0.11026 0.12523 0.13083 0.13275 0.13620 0.14957 0.15086 0.15580 0.16041 0.17203 0.18194 0.18984 0.19998 0.20693 0.21234 0.21815 0.22086 0.22791 0.23692 0.24012 0.25128 0.25654 0.26114 0.26261 0.27425 0.28203 0.29658 0.30482 0.31453 0.31754 0.32355 0.32909 0.33950 0.34306 0.34985 0.35761 0.36468 0.37074 0.37981 0.39540 0.39848 0.40044 0.40646 0.41629 0.42514 0.42976 0.43777 0.44247 0.46703 0.47211 0.48219 0.48617 0.49475 0.50162 0.51319 0.52269 0.54967 0.55768 0.56420 0.58971 0.59893 0.60728 0.61989 0.62263 0.65188 0.67066 0.70094 0.70703 0.71876 0.72657 0.76593 0.78841 0.79782 0.80944 0.83027 0.85304 0.87248 0.87890 0.89004 0.90357 0.90982 0.92382 0.95315 0.96354 0.97601 0.99080 1.00092 1.02530 1.02953 1.06349 1.08180 1.11584 1.13265 1.14117 1.14976 1.17494 1.21945 1.22816 1.26145 1.28318 1.29828 1.33511 1.41355 1.48352 1.52071 1.54581 1.63699 1.72243 22.29928 22.38631 22.45159 22.53479 22.54900 22.55164 22.59424 22.60846 22.64786 22.67729 22.69177 22.69756 22.77243 31.45465 31.52098 41.52478 41.54600 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 N 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 -0.213700 -0.226759 -0.457176 -0.400725 -0.096076 0.042095 -0.495237 -0.486392 -0.437476 0.485726 0.165143 0.147499 -0.421588 -0.362671 -0.224955 -0.250503 -0.240689 0.265486 0.243421 0.223505 0.189409 0.247289 0.230167 0.218785 0.320746 0.348417 0.240422 0.257626 0.228347 0.228197 0.231667 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O N N C C C C C C C C C C C C C -0.213700 -0.226759 -0.136431 -0.052309 0.169411 0.042095 -0.028311 -0.049694 0.011477 0.485726 0.165143 0.147499 -0.181166 -0.105045 0.003392 -0.022306 -0.009022 0.00000 5.82337258e-01 1.06049394e+00 -4.37533325e-01 1.79188467e+02 1.15203204e+01 1.31298450e+02 2.02927784e+00 1.53619833e+01 1.39412573e+02 -5.4451 -5.0586 0.0005 0.0006 0.0007 13.7768 32.7384 54.6005 56.6027 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 32.0445 54.5829 56.4665 89.2368 105.3149 116.6476 163.7279 178.0364 228.1980 272.8666 297.0799 318.1130 350.4302 397.5746 402.4319 477.1092 500.3103 533.5547 592.3992 605.8350 615.5875 619.9844 653.8801 677.3297 695.6835 705.2839 728.2176 744.8200 763.5673 776.9841 835.3790 852.0892 892.7385 914.0201 924.3012 938.8556 958.6929 968.5744 976.4889 978.5692 989.6557 998.0953 1027.6682 1036.7974 1056.3961 1084.3119 1114.3421 1150.6401 1174.5416 1175.3530 1195.6272 1197.2114 1201.4185 1215.9230 1216.5886 1236.6140 1248.4132 1251.3468 1307.9576 1313.3459 1322.2185 1329.8647 1358.5436 1381.3521 1434.9821 1453.3120 1461.3310 1478.5855 1481.1681 1591.6370 1609.9938 1677.8454 1720.2130 3002.0167 3015.5092 3026.0514 3039.8677 3083.6918 3088.6819 3107.5272 3126.8618 3135.5486 3148.5667 3156.5542 3168.1895 3585.9448 3608.3238 3.9076 7.6540 3.4789 2.9158 3.4704 4.2440 7.8013 3.0451 4.2716 5.2148 5.1532 4.2621 5.4985 7.3186 2.8402 1.2671 3.4615 2.1071 3.8824 6.3396 6.2216 4.8554 1.5232 2.7131 3.4983 1.8684 6.3912 2.7452 1.7585 1.2222 2.4036 1.2498 2.4003 2.7537 1.7908 2.7356 1.2779 3.4627 1.3968 2.9854 5.0347 1.3787 2.5415 2.1353 2.8606 1.6885 3.0416 3.2492 1.1946 1.1926 1.1742 2.9436 1.9812 1.4150 1.4820 1.3986 1.5223 1.4085 2.3215 2.1578 1.3834 1.8183 1.7202 7.6602 2.2307 1.0894 1.0845 1.1345 2.1632 6.1306 6.0206 8.6560 9.3750 1.0629 1.0589 1.0631 1.0847 1.1040 1.1052 1.1068 1.0847 1.0880 1.0921 1.0957 1.1012 1.0802 1.0793 0.0024 0.0134 0.0065 0.0137 0.0227 0.0340 0.1232 0.0569 0.1311 0.2288 0.2680 0.2541 0.3978 0.6816 0.2710 0.1699 0.5105 0.3534 0.8028 1.3710 1.3891 1.0996 0.3837 0.7334 0.9975 0.5476 1.9969 0.8973 0.6041 0.4347 0.9883 0.5346 1.1271 1.3554 0.9014 1.4207 0.6920 1.9140 0.7847 1.6844 2.9053 0.8092 1.5814 1.3523 1.8809 1.1696 2.2253 2.5346 0.9710 0.9707 0.9890 2.4858 1.6849 1.2326 1.2923 1.2601 1.3979 1.2995 2.3400 2.1929 1.4249 1.8947 1.8706 8.6119 2.7063 1.3556 1.3646 1.4613 2.7962 9.1504 9.1947 14.3572 16.3450 5.6437 5.6733 5.7354 5.9055 6.1852 6.2121 6.2969 6.2485 6.3023 6.3790 6.4324 6.5125 8.1842 8.2796 0.0347 0.0527 0.1345 0.3717 0.8577 0.7792 2.3164 0.3621 1.0334 3.5398 4.4361 1.4240 0.2790 12.7330 0.4606 91.1962 14.4631 33.5530 11.9621 9.6017 1.8481 10.9762 135.2707 21.6176 3.8893 58.4894 52.8813 6.1147 49.7834 2.6566 4.1529 0.5760 2.1191 3.2953 3.2686 5.4926 1.7533 12.8336 0.2027 11.4447 0.7944 0.3436 8.1734 3.4281 4.2774 12.5612 1.8876 5.0046 2.0968 1.4881 0.7617 16.8226 27.1348 15.9828 25.6148 6.8798 19.5622 2.8573 147.8666 75.9125 15.4569 20.5301 12.2440 1.2261 17.7202 8.6556 4.1544 1.6645 21.6098 0.1280 6.3634 474.0465 448.3392 38.5227 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