Gaussian 09 GINC-KIMIK2024 CBGUSER 000035803 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 246.15739999999988 0 1 AuxInfo=1/0/N:19,8,9,13,16,12,7,11,15,14,10,17,18,5,4,6,1,3,2/E:(2,3)/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,17.1,18.1/rA:32O1OO1NN2NCCCC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;;s7;s7s8;s1s7;s10;s11;s11;s4s12;s5s14;s13s15;s4s5s6;s2s3s6;s2;s7;s8;s8;s9;s9;s12;s13;s16;s4;s6;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29688.inp" -scrdir="/scratch/" chk=000035803.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000035803 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 16 16 16 14 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 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 2 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 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 1 2 2 3 4 4 4 5 5 6 6 6 7 7 7 7 8 8 8 9 9 10 11 11 12 12 13 13 14 15 16 19 19 19 10 18 19 18 14 17 28 15 17 17 18 29 8 9 10 20 9 21 22 23 24 11 12 13 14 25 16 26 15 16 27 30 31 32 1.2399 1.3701 1.4326 1.2247 1.3713 1.3672 1.0112 1.3761 1.3142 1.3706 1.3959 1.017 1.4837 1.4838 1.5068 1.0854 1.5006 1.0832 1.0832 1.0829 1.0837 1.4549 1.3988 1.3968 1.3954 1.0846 1.4005 1.0863 1.3921 1.405 1.0854 1.094 1.0933 1.0941 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 14 14 17 15 17 17 18 8 8 9 9 10 7 7 9 9 21 7 7 8 8 23 1 1 7 10 10 12 11 11 14 11 11 16 4 4 12 5 5 14 13 13 15 4 4 5 2 2 3 2 2 2 30 30 31 2 4 4 4 5 6 6 6 7 7 7 7 7 8 8 8 8 8 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 18 18 18 19 19 19 19 19 19 19 17 28 28 17 18 29 29 10 20 10 20 20 21 22 21 22 22 23 24 23 24 24 7 11 11 12 13 13 14 25 25 16 26 26 12 15 15 14 16 16 15 27 27 5 6 6 3 6 6 30 31 32 31 32 32 116.089 107.7719 126.129 126.0991 105.0444 127.3264 116.2122 116.4614 117.8995 118.1534 117.9394 115.9802 115.2698 117.8744 119.0424 117.7626 117.6267 114.2843 120.2135 117.8669 117.2016 117.5752 113.8992 117.3044 122.0979 120.5889 119.2964 119.45 121.2536 116.7441 122.5676 120.6883 121.0106 122.0529 116.9365 132.2819 104.4026 123.3155 110.8196 130.0018 119.1786 118.4976 120.4874 121.015 111.9615 120.3553 127.6831 123.2933 109.2961 127.4105 110.2254 108.0831 110.2142 108.734 110.7807 108.7346 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 18 18 18 17 17 28 28 14 14 28 28 17 17 15 15 18 18 29 29 17 17 29 29 10 10 20 20 10 10 20 20 8 8 9 9 20 20 21 21 22 22 1 1 7 7 10 10 13 13 10 10 12 12 11 11 25 25 11 11 26 26 4 4 12 12 5 5 14 14 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 18 18 19 19 19 14 14 14 14 17 17 17 17 15 15 17 17 17 17 17 17 18 18 18 18 8 8 8 8 9 9 9 9 10 10 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 16 16 16 16 3 6 30 31 32 12 15 12 15 5 6 5 6 14 16 4 6 4 5 4 5 2 3 2 3 21 22 21 22 23 24 23 24 1 11 1 11 1 11 23 24 23 24 12 13 12 13 14 25 14 25 16 26 16 26 4 15 4 15 15 27 15 27 5 16 5 16 13 27 13 27 -0.009 -179.9972 -61.2833 -179.9926 61.3039 179.9909 -0.0008 0.0187 -179.973 0.0038 -179.8991 179.976 0.0731 0.0044 -179.9921 -0.005 179.8892 -179.9993 0.1145 -0.0303 -179.9165 179.9895 0.002 0.0206 -179.967 144.3652 -1.309 -1.8552 -147.5293 2.2932 -144.6582 145.0397 -1.9116 95.9307 -85.1201 26.109 -154.9418 -116.8955 62.0537 -141.5423 -0.0713 1.5961 143.0671 -1.1093 178.9028 179.9929 0.005 -179.9817 -0.0076 0.006 179.98 179.9852 -0.0408 -0.0024 179.9715 -179.9963 -0.0059 0.0292 -179.9804 -0.0016 179.9954 -179.9768 0.0201 -0.0022 179.9947 -179.9949 0.0021 179.998 0.0011 0.0018 -179.9952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 171 192 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 32 32 32 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= 9870 NPrTT= 51159 LenC2= 8017 LenP2D= 26107. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 4.01D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 171 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00039 0.00356 0.01256 0.01747 0.01901 0.01913 0.01965 0.02050 0.02074 0.02080 0.02084 0.02085 0.02100 0.02100 0.02114 0.02126 0.02130 0.02136 0.02307 0.02483 0.02755 0.03256 0.03388 0.03602 0.03981 0.04001 0.06801 0.09654 0.10272 0.10739 0.10755 0.11208 0.13989 0.15598 0.15944 0.16002 0.16003 0.16024 0.16058 0.16088 0.16171 0.16689 0.17044 0.21927 0.22446 0.22645 0.23570 0.23899 0.24582 0.24841 0.25011 0.25030 0.25163 0.25462 0.25986 0.26982 0.27755 0.30939 0.33550 0.34072 0.34346 0.34396 0.34692 0.35320 0.35363 0.35432 0.35561 0.35604 0.35637 0.35832 0.36170 0.38204 0.39647 0.41674 0.42231 0.44169 0.44833 0.45081 0.45777 0.45870 0.46355 0.46536 0.48304 0.48521 0.50015 0.50842 0.53380 0.62026 0.87477 0.94097 RFO step: Lambda=-4.11363985D-07. 1 2 3 0.00186029 0.00000225 0.00000000 0.00000190 0.00000112 0.00000112 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 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 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 2.41144 2.67149 2.79430 2.34757 2.66354 2.65851 1.92474 2.66649 2.53203 2.63603 2.64989 1.93078 2.93310 2.93751 2.82882 2.06152 2.86380 2.06625 2.06602 2.06607 2.06619 2.83690 2.68865 2.70629 2.64063 2.06884 2.66086 2.06647 2.72068 2.66835 2.06634 2.08425 2.07661 2.08419 1.99726 1.86305 2.19556 2.22457 1.82277 2.21691 2.07151 1.99476 2.04416 2.02827 2.04428 2.02900 2.06111 2.04079 2.00965 2.08102 2.04260 2.02668 2.01054 2.04099 2.04325 2.08207 2.02592 2.08588 2.09684 2.10047 2.03453 2.15206 2.09657 2.04912 2.06438 2.16969 2.12925 2.09143 2.06248 2.31601 1.82305 2.14412 1.93629 2.26206 2.08483 2.06247 2.12387 2.09684 1.97961 2.07732 2.22626 2.18521 1.84365 2.25432 1.92536 1.82908 1.92533 1.93800 1.90684 1.93844 -0.00038 3.14105 -1.06187 3.13412 1.04642 3.14079 -0.00003 -0.00088 3.14149 -0.00048 3.14144 3.14119 -0.00008 -0.00078 -3.14129 0.00077 -3.14118 3.14020 -0.00101 -0.00131 3.14066 3.14061 -0.00115 -0.00106 3.14037 2.49992 0.02817 -0.07165 -2.54340 -0.02792 -2.49985 2.54509 0.07316 0.54441 -2.59611 -0.61578 2.52688 3.10505 -0.03547 -2.59072 0.00132 -0.00023 2.59181 -0.05008 3.08521 3.09043 -0.05747 3.13809 -0.00107 0.00259 -3.13657 -3.13512 -0.00101 -0.00005 3.13406 3.13978 -0.00271 -0.00441 3.13630 -0.00247 3.13844 -3.13670 0.00421 0.00050 3.14114 -3.14041 0.00022 -3.14038 0.00189 0.00237 -3.13855 -0.00003 -0.00007 -0.00016 0.00008 0.00001 0.00007 0.00001 0.00001 0.00004 0.00002 0.00003 0.00000 0.00004 0.00002 0.00005 -0.00004 0.00005 0.00001 0.00002 0.00001 0.00002 0.00009 -0.00007 0.00017 0.00002 0.00001 -0.00002 -0.00005 0.00005 0.00001 0.00001 0.00002 0.00001 0.00002 0.00005 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00004 0.00000 -0.00004 0.00001 0.00003 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00002 0.00000 0.00002 0.00001 -0.00003 -0.00008 -0.00012 0.00020 -0.00012 0.00019 -0.00006 0.00004 0.00001 -0.00005 0.00003 -0.00001 -0.00001 -0.00002 0.00000 0.00002 0.00002 0.00001 -0.00003 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00002 0.00001 0.00000 -0.00001 0.00002 0.00001 0.00002 -0.00001 -0.00003 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00003 0.00001 0.00001 0.00000 0.00002 0.00001 -0.00003 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00002 0.00001 0.00001 0.00000 -0.00004 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00007 -0.00006 -0.00012 0.00001 -0.00003 0.00001 0.00000 -0.00003 0.00002 0.00001 0.00000 0.00000 0.00011 0.00011 0.00002 -0.00004 -0.00010 -0.00001 0.00002 0.00000 0.00001 -0.00008 -0.00006 0.00001 0.00003 0.00000 0.00004 -0.00005 0.00002 -0.00001 0.00000 0.00000 0.00003 0.00000 0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00003 0.00003 -0.00021 -0.00006 -0.00019 -0.00021 0.00043 0.00003 0.00001 0.00004 -0.00021 0.00007 -0.00009 -0.00010 -0.00008 0.00005 0.00011 0.00001 -0.00019 0.00018 -0.00005 0.00008 -0.00005 0.00001 0.00010 -0.00011 0.00005 0.00012 -0.00018 -0.00003 0.00000 0.00004 0.00000 0.00004 -0.00005 -0.00001 -0.00004 0.00005 -0.00002 0.00003 -0.00001 0.00000 0.00003 -0.00003 0.00004 0.00005 0.00003 -0.00007 0.00002 -0.00007 -0.00007 0.00015 0.00012 0.00015 0.00019 -0.00015 -0.00024 0.00006 -0.00003 0.00040 0.00023 0.00019 0.00002 0.00021 0.00016 -0.00037 -0.00018 0.00010 -0.00010 0.00003 -0.00017 -0.00013 0.00010 -0.00006 0.00018 0.00010 -0.00009 -0.00030 -0.00049 -0.00016 -0.00008 0.00004 0.00011 -0.00179 -0.00191 -0.00156 -0.00168 -0.00155 -0.00167 -0.00002 0.00017 -0.00019 0.00001 0.00212 0.00259 0.00224 0.00271 0.00045 0.00025 -0.00001 -0.00021 -0.00057 -0.00019 -0.00009 0.00029 -0.00004 0.00006 0.00017 0.00027 0.00013 0.00030 -0.00025 -0.00008 0.00002 0.00006 -0.00005 -0.00002 -0.00003 -0.00019 -0.00008 -0.00024 -0.00010 -0.00012 -0.00035 0.00006 0.00000 0.00010 0.00001 -0.00001 0.00002 0.00002 0.00003 0.00000 0.00000 0.00011 0.00005 0.00000 0.00015 0.00002 -0.00002 0.00005 0.00005 0.00008 -0.00015 0.00023 0.00006 0.00000 -0.00007 -0.00001 0.00006 0.00005 0.00001 0.00005 0.00001 0.00005 0.00019 -0.00003 0.00004 -0.00001 -0.00004 -0.00002 0.00004 -0.00001 -0.00011 0.00011 -0.00003 0.00033 -0.00019 -0.00012 -0.00016 -0.00016 0.00019 0.00013 0.00019 0.00017 0.00044 0.00000 -0.00047 -0.00006 -0.00001 0.00007 0.00003 0.00005 -0.00007 0.00004 0.00022 -0.00027 0.00004 -0.00027 0.00022 -0.00003 -0.00001 0.00003 0.00005 0.00002 -0.00006 0.00001 0.00001 -0.00002 0.00003 -0.00007 0.00004 0.00002 0.00000 -0.00002 0.00011 0.00011 0.00014 -0.00008 -0.00019 -0.00007 -0.00028 -0.00009 -0.00055 -0.00057 -0.00062 -0.00024 -0.00009 -0.00004 0.00011 0.00040 0.00013 0.00020 -0.00008 0.00046 0.00026 -0.00052 -0.00022 0.00018 -0.00014 0.00033 0.00001 -0.00009 0.00011 -0.00023 -0.00003 0.00010 0.00026 0.00049 0.00065 -0.00053 -0.00019 -0.00040 -0.00006 -0.00124 -0.00126 -0.00123 -0.00126 -0.00153 -0.00156 -0.00006 -0.00026 0.00028 0.00008 -0.00218 -0.00263 -0.00215 -0.00260 -0.00042 -0.00019 0.00002 0.00025 0.00055 0.00028 0.00008 -0.00019 0.00007 -0.00010 -0.00017 -0.00034 -0.00010 -0.00019 0.00017 0.00008 -0.00023 -0.00005 -0.00010 0.00008 0.00024 0.00032 0.00003 0.00011 -0.00003 -0.00019 -0.00047 0.00007 -0.00003 0.00011 0.00002 -0.00004 0.00004 0.00003 0.00003 0.00000 0.00011 0.00022 0.00007 -0.00004 0.00005 0.00001 0.00000 0.00005 0.00005 0.00000 -0.00021 0.00025 0.00009 0.00000 -0.00004 -0.00006 0.00008 0.00004 0.00001 0.00006 0.00004 0.00005 0.00021 -0.00002 0.00003 -0.00001 -0.00004 -0.00002 0.00001 0.00002 -0.00032 0.00005 -0.00021 0.00012 0.00024 -0.00009 -0.00014 -0.00012 -0.00002 0.00020 0.00010 0.00006 0.00036 0.00005 -0.00036 -0.00005 -0.00020 0.00025 -0.00001 0.00013 -0.00012 0.00006 0.00032 -0.00038 0.00010 -0.00014 0.00005 -0.00006 -0.00001 0.00007 0.00005 0.00006 -0.00011 0.00000 -0.00003 0.00003 0.00002 -0.00005 0.00003 0.00002 0.00003 -0.00005 0.00015 0.00016 0.00018 -0.00015 -0.00017 -0.00015 -0.00036 0.00006 -0.00044 -0.00043 -0.00043 -0.00038 -0.00032 0.00002 0.00008 0.00080 0.00035 0.00039 -0.00006 0.00066 0.00042 -0.00090 -0.00040 0.00028 -0.00023 0.00036 -0.00016 -0.00022 0.00022 -0.00029 0.00015 0.00021 0.00018 0.00019 0.00017 -0.00069 -0.00027 -0.00036 0.00005 -0.00303 -0.00317 -0.00280 -0.00294 -0.00308 -0.00323 -0.00008 -0.00008 0.00010 0.00009 -0.00006 -0.00004 0.00009 0.00011 0.00003 0.00006 0.00001 0.00004 -0.00002 0.00008 -0.00001 0.00010 0.00003 -0.00004 0.00000 -0.00007 0.00003 0.00010 -0.00008 0.00000 -0.00020 0.00001 -0.00015 0.00006 0.00020 0.00013 -0.00005 -0.00013 2.41141 2.67131 2.79382 2.34764 2.66351 2.65861 1.92475 2.66645 2.53208 2.63606 2.64992 1.93078 2.93321 2.93773 2.82889 2.06148 2.86385 2.06626 2.06602 2.06612 2.06624 2.83690 2.68844 2.70654 2.64072 2.06884 2.66082 2.06640 2.72076 2.66839 2.06635 2.08430 2.07664 2.08424 1.99747 1.86303 2.19559 2.22456 1.82274 2.21689 2.07152 1.99478 2.04384 2.02832 2.04406 2.02912 2.06135 2.04070 2.00951 2.08091 2.04258 2.02688 2.01064 2.04105 2.04362 2.08212 2.02557 2.08582 2.09664 2.10072 2.03452 2.15220 2.09645 2.04917 2.06470 2.16931 2.12935 2.09129 2.06253 2.31595 1.82304 2.14419 1.93634 2.26212 2.08472 2.06248 2.12383 2.09687 1.97962 2.07727 2.22629 2.18523 1.84368 2.25428 1.92550 1.82923 1.92551 1.93785 1.90667 1.93830 -0.00074 3.14111 -1.06230 3.13370 1.04599 3.14040 -0.00036 -0.00086 3.14156 0.00032 -3.14139 3.14158 -0.00014 -0.00011 -3.14087 -0.00013 -3.14159 3.14048 -0.00125 -0.00095 3.14050 3.14039 -0.00093 -0.00135 3.14051 2.50012 0.02835 -0.07145 -2.54323 -0.02861 -2.50013 2.54473 0.07321 0.54138 -2.59928 -0.61858 2.52394 3.10196 -0.03870 -2.59080 0.00124 -0.00013 2.59191 -0.05013 3.08517 3.09052 -0.05736 3.13813 -0.00101 0.00261 -3.13653 -3.13514 -0.00093 -0.00005 3.13416 3.13980 -0.00275 -0.00441 3.13622 -0.00244 3.13854 -3.13678 0.00420 0.00030 3.14115 -3.14056 0.00029 -3.14018 0.00202 0.00231 -3.13867 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000205 0.000039 0.007766 0.001860 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.109902e-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 R34 1 2 2 3 4 4 4 5 5 6 6 6 7 7 7 7 8 8 8 9 9 10 11 11 12 12 13 13 14 15 16 19 19 19 10 18 19 18 14 17 28 15 17 17 18 29 8 9 10 20 9 21 22 23 24 11 12 13 14 25 16 26 15 16 27 30 31 32 1.2761 1.4137 1.4787 1.2423 1.4095 1.4068 1.0185 1.411 1.3399 1.3949 1.4023 1.0217 1.5521 1.5545 1.4969 1.0909 1.5155 1.0934 1.0933 1.0933 1.0934 1.5012 1.4228 1.4321 1.3974 1.0948 1.4081 1.0935 1.4397 1.412 1.0935 1.1029 1.0989 1.1029 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-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 = 0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 18 14 14 17 15 17 17 18 8 8 9 9 10 7 7 9 9 21 7 7 8 8 23 1 1 7 10 10 12 11 11 14 11 11 16 4 4 12 5 5 14 13 13 15 4 4 5 2 2 3 2 2 2 30 30 31 2 4 4 4 5 6 6 6 7 7 7 7 7 8 8 8 8 8 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 18 18 18 19 19 19 19 19 19 19 17 28 28 17 18 29 29 10 20 10 20 20 21 22 21 22 22 23 24 23 24 24 7 11 11 12 13 13 14 25 25 16 26 26 12 15 15 14 16 16 15 27 27 5 6 6 3 6 6 30 31 32 31 32 32 114.4347 106.7449 125.7965 127.4586 104.4372 127.0195 118.689 114.2915 117.1219 116.2114 117.1285 116.253 118.093 116.9288 115.1446 119.2338 117.0323 116.1202 115.1956 116.9403 117.0699 119.2939 116.0768 119.5119 120.1401 120.348 116.57 123.3041 120.1248 117.4057 118.2802 124.3139 121.9972 119.8299 118.1716 132.6978 104.4533 122.8489 110.9413 129.6067 119.4519 118.1711 121.6886 120.1403 113.4233 119.0217 127.5551 125.2033 105.6336 129.1631 110.3148 104.7983 110.3133 111.0391 109.2537 111.0645 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 19 18 18 18 17 17 28 28 14 14 28 28 17 17 15 15 18 18 29 29 17 17 29 29 10 10 20 20 10 10 20 20 8 8 9 9 20 20 21 21 22 22 1 1 7 7 10 10 13 13 10 10 12 12 11 11 25 25 11 11 26 26 4 4 12 12 5 5 14 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 18 18 19 19 19 14 14 14 14 17 17 17 17 15 15 17 17 17 17 17 17 18 18 18 18 8 8 8 8 9 9 9 9 10 10 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 16 16 16 3 6 30 31 32 12 15 12 15 5 6 5 6 14 16 4 6 4 5 4 5 2 3 2 3 21 22 21 22 23 24 23 24 1 11 1 11 1 11 23 24 23 24 12 13 12 13 14 25 14 25 16 26 16 26 4 15 4 15 15 27 15 27 5 16 5 16 13 27 13 -0.022 179.9691 -60.8405 179.5721 59.9555 179.9538 -0.0019 -0.0504 179.9939 -0.0275 -180.0089 179.9768 -0.0046 -0.0445 -179.9827 0.0441 -179.9765 179.9203 -0.0581 -0.075 179.9466 179.9438 -0.0656 -0.0608 179.9298 143.2348 1.614 -4.1051 -145.7259 -1.5999 -143.231 145.8229 4.1918 31.1922 -148.7461 -35.2818 144.7798 177.906 -2.0323 -148.4374 0.0759 -0.0133 148.5 -2.8692 176.7695 177.0687 -3.2926 179.7995 -0.0614 0.1487 -179.7122 -179.6291 -0.0579 -0.0028 179.5685 179.8959 -0.1552 -0.2525 179.6965 -0.1413 179.8191 -179.7194 0.241 0.0288 179.9741 -179.9324 0.0128 -179.9308 0.1082 0.1356 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 246.15739999999988 AuxInfo=1/0/N:19,8,9,13,16,12,7,11,15,14,10,17,18,5,4,6,1,3,2/E:(2,3)/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,17.1,18.1/rA:32O1OO1NN2NCCCC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;;s7;s7s8;s1s7;s10;s11;s11;s4s12;s5s14;s13s15;s4s5s6;s2s3s6;s2;s7;s8;s8;s9;s9;s12;s13;s16;s4;s6;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.872789 0.000000 9.218095 2.284592 0.000000 5.270948 4.605555 4.328306 0.000000 6.317299 4.337734 2.974085 2.222669 0.000000 7.625853 2.256043 2.350641 2.375209 2.409998 0.000000 2.349854 10.650134 9.505655 6.283949 6.541072 8.421164 0.000000 3.302063 11.228679 9.991498 6.991657 7.086552 9.038157 1.483690 0.000000 2.831226 11.941830 10.870692 7.492958 7.905263 9.700613 1.483838 1.500646 0.000000 1.239885 9.483720 8.568988 4.978943 5.604390 7.230389 1.506811 2.562036 2.562699 0.000000 2.360347 8.106477 7.118327 3.716407 4.150705 5.864902 2.572646 3.414772 3.862580 1.454927 0.000000 2.803455 7.097608 6.438859 2.530252 3.608808 4.843208 3.844646 4.666033 4.995170 2.462763 1.398809 0.000000 3.602849 8.006498 6.658282 4.094158 3.737567 5.862710 2.909605 3.502726 4.320983 2.463008 1.396844 2.436254 0.000000 4.193662 5.766089 5.045913 1.371286 2.278872 3.512152 4.951562 5.669519 6.206855 3.718239 2.379170 1.395377 2.751950 0.000000 5.023682 5.596058 4.349447 2.183571 1.376084 3.481676 5.167842 5.756086 6.533531 4.245611 2.790775 2.453327 2.411050 1.392090 0.000000 4.791281 6.857284 5.338035 3.517814 2.520567 4.832235 4.308691 4.799762 5.711647 3.757313 2.434827 2.844130 1.400516 2.412272 1.405000 0.000000 6.392996 3.586070 2.973294 1.367152 1.314241 1.370615 7.065291 7.689307 8.362554 5.913270 4.521716 3.589890 4.495662 2.212235 2.135344 3.516748 0.000000 8.871379 1.370134 1.224701 3.701185 3.021208 1.395874 9.460217 10.015744 10.784017 8.372083 6.956703 6.068821 6.738166 4.689850 4.332147 5.538486 2.479358 0.000000 11.199741 1.432600 2.685318 5.958171 5.363115 3.583274 11.838141 12.372802 13.159201 10.741229 9.332263 8.405213 9.097447 7.042119 6.699680 7.858309 4.831550 2.378236 0.000000 3.098633 10.801432 9.536803 6.581663 6.619612 8.609890 1.085374 2.213372 2.188794 2.201092 2.954097 4.267864 2.968910 5.237054 5.279509 4.291522 7.250622 9.575113 11.938294 0.000000 4.319694 11.722192 10.312455 7.670167 7.480369 9.582348 2.208457 1.083156 2.222488 3.467951 4.133099 5.460360 3.877927 6.325620 6.196195 5.068045 8.227568 10.458172 12.792978 2.502411 0.000000 3.368180 10.863679 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6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 32 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 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|32 H 1S|2S 1.13247 0.85921 0.97252 0.85432 1.33489 1.09626 0.95878 0.43265 0.21892 0.34989 1.13224 0.85948 0.94227 0.85885 0.97713 1.20314 1.28934 0.13702 0.40079 0.48020 1.13250 0.85917 0.97902 0.83747 1.30562 1.04709 1.04179 0.41164 0.19801 0.37380 1.15904 0.83112 0.82775 0.71007 0.98684 1.00235 1.17904 0.11695 0.18648 0.46427 1.15966 0.83035 0.88134 0.73665 0.96769 1.07932 0.91524 -0.01335 0.15044 0.28355 1.15901 0.83128 0.82287 0.69011 0.96754 0.99795 1.20410 0.11232 0.13530 0.47178 1.17411 0.81414 0.73434 0.52184 0.87973 0.93227 0.90024 0.05369 0.12488 0.11943 1.17416 0.81435 0.73593 0.57059 0.90941 0.91488 0.88714 0.17675 0.19760 0.13921 1.17414 0.81434 0.73170 0.59576 0.87466 0.92643 0.91525 0.13252 0.16984 0.20035 1.17455 0.81366 0.79257 0.33886 0.94539 0.87530 0.68027 0.04866 0.07777 0.18302 1.17426 0.81380 0.75621 0.40617 0.91774 0.92901 0.80759 -0.10835 -0.30473 0.23191 1.17427 0.81400 0.74357 0.57160 0.90702 0.96337 0.77912 0.12541 0.23773 0.21904 1.17433 0.81397 0.75084 0.56145 0.94190 0.93264 0.76233 0.08160 0.07937 0.24108 1.17423 0.81386 0.76070 0.27250 0.88714 0.90937 0.84780 -0.12326 -0.05203 0.20752 1.17426 0.81385 0.76662 0.36167 0.88297 0.93398 0.82233 -0.06142 0.09174 0.21420 1.17434 0.81402 0.74968 0.55088 0.91882 0.94944 0.76316 0.00764 0.18553 0.23308 1.17422 0.81423 0.77788 0.16017 0.84932 0.88807 0.86704 -0.03510 0.19788 0.17517 1.17440 0.81431 0.79751 0.11345 0.83382 0.86710 0.80652 0.10364 0.09098 0.15000 1.17429 0.81435 0.75181 0.65686 0.75032 0.92051 0.99124 0.08796 0.15654 0.20214 0.51812 0.21161 0.51866 0.23319 0.51678 0.23744 0.51392 0.22416 0.51874 0.23952 0.51330 0.20421 0.51974 0.22065 0.51646 0.22971 0.49386 0.19517 0.49224 0.17857 0.51387 0.24005 0.51563 0.24769 0.51386 0.24014 3.5874 2.5842 -0.5326 4.4532 -91.0759 -108.0903 -110.1199 28.5935 -2.4402 -2.0668 12.0195 -4.9949 -7.0245 28.5935 -2.4402 -2.0668 231.7663 15.6896 2.1265 8.7836 -28.3479 -1.2161 5.0993 0.9681 -0.4456 9.4586 -8359.6116 -696.4327 -181.6332 292.8418 -119.5330 105.8205 -9.5488 -7.9097 3.4958 -1970.8939 -1713.0194 -162.4302 -36.2981 -8.3538 -22.9384 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 0 246.15739999999988 AuxInfo=1/0/N:19,8,9,13,16,12,7,11,15,14,10,17,18,5,4,6,1,3,2/E:(2,3)/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,17.1,18.1/rA:32O1OO1NN2NCCCC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;;s7;s7s8;s1s7;s10;s11;s11;s4s12;s5s14;s13s15;s4s5s6;s2s3s6;s2;s7;s8;s8;s9;s9;s12;s13;s16;s4;s6;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.881940 0.000000 9.327399 2.359371 0.000000 5.264652 4.617990 4.420033 0.000000 6.388472 4.396197 3.034840 2.296325 0.000000 7.661081 2.243500 2.389530 2.414346 2.453491 0.000000 2.398164 10.785222 9.716231 6.369698 6.685236 8.553315 0.000000 2.922952 12.060564 11.083521 7.571116 8.058879 9.824924 1.552128 0.000000 2.944911 12.055675 11.055539 7.577769 8.031044 9.820586 1.554465 1.515458 0.000000 1.276079 9.585002 8.743290 5.051467 5.724040 7.341511 1.496946 2.601615 2.603714 0.000000 2.409530 8.194506 7.253924 3.785994 4.227952 5.957808 2.601031 3.927628 3.912479 1.501223 0.000000 2.784122 7.152065 6.554226 2.571090 3.675567 4.914478 3.866064 5.030080 5.039143 2.487707 1.422772 0.000000 3.723295 8.088496 6.764645 4.161103 3.778898 5.934804 3.046219 4.491172 4.439803 2.581776 1.432108 2.473956 0.000000 4.180226 5.821236 5.159692 1.409485 2.348625 3.577798 5.009091 6.268851 6.265793 3.763849 2.409797 1.397360 2.784718 0.000000 5.075193 5.670811 4.445560 2.252205 1.411047 3.545973 5.275306 6.655842 6.627241 4.334362 2.833698 2.491574 2.419461 1.439724 0.000000 4.892980 6.946935 5.439449 3.593088 2.554468 4.902471 4.454084 5.883464 5.832555 3.874491 2.484065 2.892509 1.408065 2.462884 1.412031 0.000000 6.422403 3.606520 3.030408 1.406820 1.339895 1.394929 7.179336 8.475617 8.466459 6.008343 4.592620 3.642446 4.543170 2.260172 2.174654 3.562029 0.000000 8.922366 1.413694 1.242282 3.749387 3.056447 1.402260 9.613145 10.931730 10.917465 8.496350 7.054222 6.145199 6.811220 4.762767 4.396367 5.608793 2.503515 0.000000 11.271541 1.478678 2.761436 6.023396 5.462782 3.612110 12.042952 13.349859 13.338107 10.905119 9.476624 8.514147 9.234017 7.151614 6.824055 7.999856 4.896891 2.431959 0.000000 3.355764 10.723189 9.438117 6.521945 6.454591 8.531582 1.090907 2.257194 2.259789 2.229108 2.789399 4.194429 2.679852 5.116857 5.078483 4.024405 7.137735 9.473596 11.901022 0.000000 3.962464 12.713939 11.608584 8.326693 8.614772 10.498580 2.267562 1.093411 2.260675 3.501140 4.660041 5.845980 4.977639 6.997002 7.230558 6.327501 9.136846 11.540776 13.957719 2.530123 0.000000 2.593795 12.034070 11.250231 7.483730 8.251773 9.806992 2.246433 1.093293 2.235608 2.720963 4.113924 4.970599 4.943655 6.282596 6.874078 6.295841 8.509552 10.987512 13.373168 3.127432 1.855645 0.000000 2.634851 12.025808 11.204341 7.494789 8.206530 9.799660 2.249157 2.236059 1.093316 2.724353 4.089881 4.985745 4.866039 6.277449 6.827995 6.216701 8.494304 10.963831 13.353563 3.130446 3.150929 2.509894 0.000000 3.989627 12.704802 11.561724 8.335906 8.569113 10.490461 2.269783 2.261321 1.093381 3.503089 4.637276 5.858299 4.897326 6.991236 7.184438 6.245440 9.121172 11.516485 13.937285 2.533392 2.584433 3.151211 1.855200 0.000000 2.398470 7.568521 7.273368 2.973253 4.556544 5.386898 4.133370 5.065814 5.098796 2.640229 2.167669 1.094783 3.453840 2.208155 3.504652 3.986487 4.262852 6.712549 8.991578 4.701998 5.981493 4.793210 4.850830 6.028254 0.000000 4.080346 9.060206 7.587012 5.251509 4.688851 6.949164 2.699254 4.107440 4.028690 2.817026 2.191968 3.462055 1.093527 3.878226 3.404648 2.152284 5.567566 7.744727 10.146884 1.986432 4.416045 4.769377 4.656617 4.289510 4.349464 0.000000 5.870075 7.170525 5.367216 4.428313 2.864140 5.317335 5.109535 6.525122 6.458491 4.769127 3.480755 3.985945 2.189948 3.458370 2.177161 1.093460 4.095779 5.774535 8.063456 4.481902 6.834406 7.051330 6.948760 6.724431 5.079930 2.498958 0.000000 5.384742 4.726960 5.008228 1.018527 3.271297 2.734123 6.823566 7.915704 7.937230 5.409983 4.328734 2.959647 4.944001 2.168739 3.243588 4.537356 2.181620 4.136322 6.193735 7.114396 8.735217 7.700073 7.736641 8.767424 2.988898 6.035958 5.419551 0.000000 7.796101 2.245132 3.222743 2.589535 3.337247 1.021726 8.947937 10.150370 10.157969 7.640825 6.353176 5.157700 6.535790 3.945321 4.239275 5.641176 2.087615 2.046715 3.723125 9.039737 10.882767 10.032003 10.044630 10.893695 5.430728 7.591921 6.170412 2.505835 0.000000 11.518737 2.129642 2.750339 6.346740 5.563307 3.977809 12.179215 13.552731 13.434194 11.093260 9.645684 8.759839 9.311242 7.386538 6.940729 8.037532 5.151982 2.722840 1.102936 11.988461 14.161163 13.649227 13.453565 13.965939 9.298191 10.178758 8.015165 6.602516 4.223301 0.000000 11.912728 2.055265 3.827708 6.650064 6.374411 4.297682 12.838615 14.111710 14.108062 11.638745 10.249374 9.198526 10.111924 7.875338 7.692563 8.927602 5.659457 3.318906 1.098894 12.759684 14.755937 14.072957 14.066743 14.748739 9.576290 11.060803 9.058895 6.669419 4.164788 1.815012 0.000000 11.525278 2.129598 2.738118 6.343843 5.553932 3.974352 12.162575 13.442949 13.525678 11.088218 9.638896 8.755576 9.301881 7.381407 6.932154 8.027359 5.146398 2.716228 1.102905 11.957030 13.979142 13.485806 13.621934 14.113311 9.296839 10.169337 8.003546 6.602447 4.223851 1.798641 1.815263 0.000000 1.8267627 0.1184965 0.1123661 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 201 201 201 201 201 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 9870 NPrTT= 51159 LenC2= 7914 LenP2D= 25685. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 4.64D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 201 202 202 202 202 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -891.534939683403 -890.625626019444 0.909313663959 -891.394143991752 -0.768517972308 -891.830537518081 -0.436393526329 -891.899869864139 -0.069332346058 -891.944928739163 -0.045058875023 -891.947862372385 -0.002933633223 -891.948669821096 -0.000807448710 -891.948818900113 -0.000149079017 -891.948850089472 -0.000031189360 -891.948862062402 -0.000011972930 -891.948864660154 -0.000002597752 -891.948864493225 0.000000166930 -891.948864602773 -0.000000109548 -891.948864675257 -0.000000072484 -891.948864769437 -0.000000094180 -891.948864776226 -0.000000006789 -891.948864776625 -0.000000000399 -891.948864776693 -0.000000000068 -891.948864776707 -0.000000000014 -891.948864777 20 8.893149406192e+02 -4.714705936779e+03 1.617544701157e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904988. IVT= 161174 IEndB= 161174 NGot= 939524096 MDV= 664728157 LenX= 664728157 LenY= 664681060 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.41138785e+00 1.01672097e+00 -2.09547413e-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 32 8 8 8 7 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 -0.004177170 0.047846642 -0.007148184 -0.002682202 0.037524043 -0.003219712 -0.003344252 -0.033815829 0.003146435 0.007916402 0.041551592 -0.004066413 0.016498578 -0.034531516 0.002434559 0.014867796 0.015637950 -0.002009324 0.026115177 0.008462880 0.024182295 -0.005891113 -0.027669332 -0.025448243 -0.028593056 0.010973184 -0.003010632 -0.016636033 -0.017558396 0.010044938 -0.005210290 0.005010254 -0.000743011 0.015381633 0.007875157 -0.001178959 0.016085909 -0.025012741 0.002136517 -0.031033051 0.021844610 -0.000781561 -0.012899320 -0.033325221 0.003383446 -0.002375162 -0.007058705 0.000931364 0.011571847 -0.010232443 0.000612505 -0.010952158 0.002752967 0.000124978 0.017142573 -0.007779565 0.000025521 0.003507417 -0.006027715 0.004963884 -0.000764924 -0.008295803 -0.002133077 0.004229239 0.001337977 -0.006015201 0.002097605 0.008014684 0.000871596 -0.005651482 -0.001493632 0.003674190 -0.007874659 0.005146496 -0.000077512 -0.006789670 0.000317761 -0.000558809 0.003436544 -0.005056646 0.000361963 -0.001135400 0.006987621 -0.000568595 0.006212182 0.003327277 -0.000518864 0.000683133 -0.006657062 0.003485890 -0.000220750 0.007059685 -0.000617202 0.000484656 -0.007156174 -0.002284782 0.047846642 0.013926328 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -891.975461125182 -891.975506808694 -0.000045683512 -891.975505612714 0.000001195980 -891.975603757681 -0.000098144968 -891.975603636253 0.000000121428 -891.975603951338 -0.000000315085 -891.975604028824 -0.000000077486 -891.975604047281 -0.000000018457 -891.975604047711 -0.000000000430 -891.975604047773 -0.000000000061 -891.975604047765 0.000000000008 -891.975604048 11 8.878759814899e+02 -4.659795014599e+03 1.591071881399e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904988. IVT= 161174 IEndB= 161174 NGot= 939524096 MDV= 664728157 LenX= 664728157 LenY= 664681060 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= 23436 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 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 -18.817764 -18.767047 -18.739483 -14.074758 -14.071790 -13.999598 -10.067506 -10.028590 -9.981382 -9.960164 -9.959375 -9.943169 -9.920618 -9.918724 -9.915701 -9.915034 -9.912663 -9.907423 -9.906591 -1.027195 -0.965471 -0.946195 -0.934924 -0.886115 -0.827459 -0.784885 -0.780423 -0.705342 -0.688265 -0.670043 -0.619271 -0.596339 -0.586307 -0.568124 -0.543019 -0.539508 -0.524223 -0.506601 -0.485178 -0.472514 -0.456694 -0.445623 -0.439401 -0.419666 -0.418489 -0.409899 -0.399548 -0.391745 -0.389185 -0.383761 -0.380635 -0.357713 -0.343474 -0.342263 -0.327191 -0.325472 -0.314542 -0.314184 -0.291253 -0.270241 -0.269273 -0.265398 -0.251179 -0.251093 -0.224065 -0.216705 -0.203891 -0.198223 -0.089933 -0.051147 -0.030673 0.001931 0.014589 0.025424 0.031621 0.053953 0.080218 0.086905 0.092857 0.096766 0.098428 0.107041 0.115413 0.128995 0.131263 0.142045 0.150870 0.157586 0.163943 0.165336 0.169898 0.180216 0.185800 0.197615 0.207996 0.213650 0.219608 0.221738 0.223849 0.236044 0.247365 0.249786 0.253673 0.259200 0.265373 0.269534 0.278468 0.279827 0.289718 0.290390 0.294607 0.310064 0.314609 0.317149 0.328014 0.329260 0.335018 0.349826 0.355569 0.358265 0.359751 0.364709 0.375992 0.388838 0.394837 0.396165 0.408890 0.412200 0.419066 0.423278 0.431326 0.434529 0.446685 0.472498 0.475669 0.488607 0.496727 0.515433 0.522735 0.534236 0.541367 0.551712 0.565700 0.572786 0.604616 0.611926 0.620607 0.634378 0.645047 0.647154 0.681599 0.685166 0.704573 0.719953 0.732827 0.750524 0.773207 0.781464 0.788043 0.800470 0.809362 0.827219 0.848258 0.861320 0.878978 0.901243 0.912614 0.917985 0.936051 0.946279 0.973056 0.976467 0.997218 1.034717 1.035956 1.049508 1.072343 1.083922 1.100313 1.107948 1.119031 1.124446 1.137315 1.150950 1.165110 1.221768 1.242712 1.244316 1.328759 1.368186 1.389140 1.435888 1.483103 1.496299 1.638006 1.668103 1.690219 22.290002 22.382819 22.438196 22.494435 22.498344 22.536180 22.569736 22.607265 22.609782 22.638612 22.676945 22.723679 22.778473 31.433229 31.478336 31.555299 41.488660 41.515265 41.563158 29.116701 29.116991 29.117374 22.044644 22.044647 22.046363 15.958951 15.956722 15.956108 15.958667 15.953397 15.952969 15.954050 15.953814 15.955438 15.954867 15.954588 15.957514 15.957289 2.406542 1.850659 2.795166 2.572592 2.054432 2.071140 1.538159 1.558064 1.734448 1.681629 1.725820 1.702477 1.728966 1.584004 1.542032 1.735812 1.333339 1.671830 1.491046 1.746586 1.272605 1.531056 1.309198 1.363279 1.195566 1.496795 1.880678 1.390425 1.497539 1.866440 1.631129 1.267564 1.279927 1.616179 1.639302 2.080167 1.145401 1.544031 1.452253 1.495434 1.366191 1.570239 2.189868 1.636614 2.249764 2.150230 1.417631 1.643526 2.323121 1.801569 1.999115 1.831085 2.002965 1.488048 2.118633 1.998249 1.501995 1.317403 1.516339 1.249822 1.163442 1.484805 1.800655 1.472730 1.513491 1.672912 1.959278 1.341485 1.602959 1.708999 1.093312 1.472063 1.839816 1.599218 1.741583 1.520254 1.116799 1.411831 1.664650 1.043470 1.367612 1.218835 1.356417 1.831501 1.909252 1.186422 2.044274 1.643464 1.205505 1.437654 1.521389 1.765698 1.857469 1.333491 1.396549 1.332051 1.789878 1.893577 2.236226 1.352707 1.819561 1.887404 2.206290 1.755113 2.106690 2.120858 1.578660 1.815805 1.644495 2.202824 2.559130 2.455958 2.471040 2.394187 3.019552 2.797684 1.735280 1.657746 2.674197 3.208002 1.919368 2.289868 1.783397 2.348514 2.081752 1.813400 2.352442 3.202538 2.681094 2.370893 2.072847 2.239860 2.468310 2.649491 2.760028 2.453350 2.144323 2.522027 2.644611 2.546839 2.677960 2.813802 2.786629 2.824681 2.654607 2.690135 2.899253 2.998197 2.763545 2.702561 2.871683 2.676193 2.921632 2.896298 2.786694 2.519410 2.857406 2.611994 2.967071 2.735457 2.723640 2.692772 2.872369 2.806534 2.901876 2.492321 2.970630 2.947150 2.815341 3.023503 2.898010 3.572275 3.234307 3.425376 4.121747 5.058194 5.326696 5.163669 57.411076 57.397837 57.401821 57.401425 57.406615 57.413437 57.406967 57.398992 57.385121 57.390523 57.385502 57.400434 57.382154 80.074112 80.072492 80.068777 105.847853 105.845259 105.844185 8.878759814899D+02 PT3372.600S Fri May 5 11:08:27 2017 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 O O O N 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 -0.209924 -0.280445 -0.186103 -0.463916 0.009095 -0.392260 -0.254664 -0.520022 -0.534983 0.069938 0.376399 -0.535137 -0.339514 0.302182 -0.000178 -0.346585 0.131122 0.248277 -0.506031 0.270278 0.248156 0.245786 0.261922 0.241745 0.282494 0.259607 0.253837 0.310969 0.329195 0.246084 0.236675 0.246002 0.00000 -13.99960 -10.06751 -10.02859 -9.98138 -9.96016 -9.95937 -9.94317 -9.92062 -9.91872 -9.91570 -9.91503 -9.91266 -9.90742 -9.90659 -1.02720 -0.96547 -0.94619 -0.93492 -0.88612 -0.82746 -0.78488 -0.78042 -0.70534 -0.68827 -0.67004 -0.61927 -0.59634 -0.58631 -0.56812 -0.54302 -0.53951 -0.52422 -0.50660 -0.48518 -0.47251 -0.45669 -0.44562 -0.43940 -0.41967 -0.41849 -0.40990 -0.39955 -0.39174 -0.38919 -0.38376 -0.38063 -0.35771 -0.34347 -0.34226 -0.32719 -0.32547 -0.31454 -0.31418 -0.29125 -0.27024 -0.26927 -0.26540 -0.25118 -0.25109 -0.22407 -0.21671 -0.20389 -0.19822 -0.08993 -0.05115 -0.03067 0.00193 0.01459 0.02542 0.03162 0.05395 0.08022 0.08691 0.09286 0.09677 0.09843 0.10704 0.11541 0.12900 0.13126 0.14204 0.15087 0.15759 0.16394 0.16534 0.16990 0.18022 0.18580 0.19762 0.20800 0.21365 0.21961 0.22174 0.22385 0.23604 0.24737 0.24979 0.25367 0.25920 0.26537 0.26953 0.27847 0.27983 0.28972 0.29039 0.29461 0.31006 0.31461 0.31715 0.32801 0.32926 0.33502 0.34983 0.35557 0.35827 0.35975 0.36471 0.37599 0.38884 0.39484 0.39617 0.40889 0.41220 0.41907 0.42328 0.43133 0.43453 0.44669 0.47250 0.47567 0.48861 0.49673 0.51543 0.52273 0.53424 0.54137 0.55171 0.56570 0.57279 0.60462 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0.50929 0.22561 0.51366 0.24339 0.50627 0.20756 0.51813 0.26204 0.51180 0.23530 0.48903 0.19852 0.48776 0.17539 0.51003 0.24390 0.51295 0.25267 0.50995 0.24367 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 O O O N 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 -0.257106 -0.319986 -0.191897 -0.497955 -0.026511 -0.405158 -0.336238 -0.478610 -0.479812 0.136721 0.366266 -0.500124 -0.349329 0.326075 0.020962 -0.346833 0.171185 0.271177 -0.491963 0.237514 0.242336 0.266213 0.265096 0.242944 0.286166 0.219837 0.252901 0.312446 0.336845 0.246077 0.234387 0.246374 0.00000 1.01161598e+00 9.51352058e-01 -3.07022827e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.5713 2.4181 -0.7804 3.6149 -85.9783 -107.2557 -111.8006 28.3688 -7.1853 -0.8005 15.6999 -5.5775 -10.1224 28.3688 -7.1853 -0.8005 191.1600 27.4969 18.0071 -5.2212 -9.5435 12.2681 1.1055 9.2252 3.8818 -0.2782 -8702.9833 -650.7788 -240.1693 356.8291 -218.2127 28.5957 52.7250 -141.7810 75.8561 -2016.5603 -1822.2433 -157.8599 79.3685 -95.5940 -29.9078 0 -891.975604 8.565E-9 5.34E-5 11.6724805,-4.146714,-7.5257665,21.091499,-5.3421217,-0.5951327 C01 [X(C13H13N3O3)] 1.011616 0.9513521 -0.3070228 @ 0.000024846 -0.000028069 -0.000011538 0.000087073 -0.000132983 0.000039376 0.000000017 -0.000078681 0.000008032 -0.000039576 0.000048815 -0.000062601 -0.000000486 -0.000062618 -0.000056356 -0.000014189 0.000028392 -0.000019601 -0.000004179 -0.000093892 0.000071826 -0.000042072 0.000011108 -0.000078642 0.000032034 0.000045302 -0.000036101 -0.000040557 0.000039768 -0.000025466 -0.000004392 0.000149978 -0.000044677 -0.000105191 -0.000069265 0.000031960 0.000138145 -0.000149129 0.000066888 -0.000017079 0.000036420 -0.000014050 0.000049067 -0.000021747 0.000044329 -0.000052568 0.000008472 0.000002255 0.000037843 -0.000023370 0.000086633 0.000068603 0.000126961 -0.000001890 -0.000187429 0.000122707 -0.000050768 -0.000018200 0.000033369 -0.000029069 -0.000003118 -0.000015000 0.000014354 0.000005431 0.000013388 -0.000005583 -0.000019520 -0.000000635 0.000051607 -0.000021725 0.000008262 0.000025376 0.000025162 0.000015841 -0.000004694 0.000033640 0.000028664 -0.000013147 0.000005757 -0.000006362 0.000001642 0.000002204 0.000006380 -0.000009565 0.000006562 0.000001833 0.000001522 0.000018304 -0.000016870 0.000016091 0.000017588 -0.000000916 -0.000002876 0.000018006 -0.000026122 0.000004733 246.15739999999988 AuxInfo=1/0/N:19,8,9,13,16,12,7,11,15,14,10,17,18,5,4,6,1,3,2/E:(2,3)/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,17.1,18.1/rA:32O1OO1NN2NCCCC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;;s7;s7s8;s1s7;s10;s11;s11;s4s12;s5s14;s13s15;s4s5s6;s2s3s6;s2;s7;s8;s8;s9;s9;s12;s13;s16;s4;s6;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000035803 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C13H13N3O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 246.15739999999988 0 1 AuxInfo=1/0/N:19,8,9,13,16,12,7,11,15,14,10,17,18,5,4,6,1,3,2/E:(2,3)/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,17.1,18.1/rA:32O1OO1NN2NCCCC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;;s7;s7s8;s1s7;s10;s11;s11;s4s12;s5s14;s13s15;s4s5s6;s2s3s6;s2;s7;s8;s8;s9;s9;s12;s13;s16;s4;s6;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13913.inp" -scrdir="/scratch/" chk=000035803-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 000035803 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 16 16 16 14 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 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 2 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 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| 0.000235 0.000067 0.111097 0.030603 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.407876e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1288.8716064992 216 508 216 68 68 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 32 32 32 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 0 246.15739999999988 AuxInfo=1/0/N:19,8,9,13,16,12,7,11,15,14,10,17,18,5,4,6,1,3,2/E:(2,3)/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,17.1,18.1/rA:32O1OO1NN2NCCCC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;;s7;s7s8;s1s7;s10;s11;s11;s4s12;s5s14;s13s15;s4s5s6;s2s3s6;s2;s7;s8;s8;s9;s9;s12;s13;s16;s4;s6;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.881940 0.000000 9.327400 2.359370 0.000000 5.264652 4.617990 4.420033 0.000000 6.388472 4.396197 3.034840 2.296324 0.000000 7.661081 2.243499 2.389530 2.414346 2.453492 0.000000 2.398163 10.785221 9.716231 6.369698 6.685236 8.553316 0.000000 2.922951 12.060563 11.083521 7.571116 8.058878 9.824924 1.552128 0.000000 2.944910 12.055674 11.055539 7.577768 8.031044 9.820586 1.554465 1.515459 0.000000 1.276079 9.585002 8.743290 5.051467 5.724039 7.341512 1.496946 2.601615 2.603714 0.000000 2.409530 8.194505 7.253924 3.785994 4.227951 5.957809 2.601032 3.927628 3.912479 1.501223 0.000000 2.784122 7.152065 6.554226 2.571090 3.675567 4.914479 3.866064 5.030080 5.039143 2.487707 1.422772 0.000000 3.723295 8.088495 6.764645 4.161102 3.778897 5.934804 3.046220 4.491172 4.439803 2.581776 1.432107 2.473956 0.000000 4.180226 5.821236 5.159692 1.409485 2.348624 3.577799 5.009091 6.268850 6.265793 3.763849 2.409796 1.397360 2.784717 0.000000 5.075193 5.670811 4.445561 2.252204 1.411047 3.545974 5.275306 6.655842 6.627240 4.334361 2.833698 2.491574 2.419460 1.439724 0.000000 4.892980 6.946935 5.439450 3.593088 2.554468 4.902472 4.454084 5.883463 5.832555 3.874491 2.484064 2.892509 1.408064 2.462884 1.412031 0.000000 6.422404 3.606520 3.030409 1.406820 1.339895 1.394930 7.179336 8.475616 8.466458 6.008343 4.592620 3.642446 4.543170 2.260172 2.174655 3.562029 0.000000 8.922366 1.413693 1.242282 3.749387 3.056447 1.402260 9.613146 10.931730 10.917465 8.496350 7.054222 6.145199 6.811219 4.762767 4.396367 5.608794 2.503515 0.000000 11.271541 1.478677 2.761435 6.023396 5.462782 3.612109 12.042952 13.349859 13.338106 10.905118 9.476623 8.514146 9.234016 7.151614 6.824055 7.999855 4.896891 2.431959 0.000000 3.355764 10.723189 9.438117 6.521945 6.454591 8.531582 1.090907 2.257194 2.259789 2.229108 2.789399 4.194429 2.679853 5.116857 5.078483 4.024405 7.137736 9.473596 11.901022 0.000000 3.962464 12.713939 11.608584 8.326693 8.614772 10.498580 2.267562 1.093411 2.260676 3.501141 4.660041 5.845980 4.977639 6.997002 7.230558 6.327500 9.136846 11.540776 13.957719 2.530123 0.000000 2.593795 12.034070 11.250230 7.483730 8.251773 9.806992 2.246433 1.093293 2.235609 2.720963 4.113924 4.970599 4.943656 6.282596 6.874077 6.295840 8.509552 10.987512 13.373167 3.127432 1.855645 0.000000 2.634851 12.025808 11.204342 7.494789 8.206530 9.799661 2.249157 2.236059 1.093316 2.724353 4.089881 4.985745 4.866040 6.277449 6.827995 6.216702 8.494304 10.963832 13.353563 3.130447 3.150929 2.509894 0.000000 3.989625 12.704801 11.561724 8.335905 8.569112 10.490461 2.269782 2.261321 1.093381 3.503088 4.637276 5.858298 4.897326 6.991236 7.184437 6.245439 9.121171 11.516485 13.937284 2.533391 2.584432 3.151211 1.855200 0.000000 2.398470 7.568522 7.273368 2.973254 4.556544 5.386899 4.133370 5.065813 5.098795 2.640228 2.167669 1.094783 3.453839 2.208156 3.504652 3.986487 4.262852 6.712550 8.991578 4.701998 5.981493 4.793210 4.850830 6.028253 0.000000 4.080346 9.060206 7.587012 5.251508 4.688850 6.949164 2.699254 4.107441 4.028690 2.817027 2.191968 3.462055 1.093527 3.878226 3.404648 2.152283 5.567566 7.744726 10.146883 1.986433 4.416046 4.769378 4.656618 4.289510 4.349464 0.000000 5.870075 7.170524 5.367216 4.428312 2.864139 5.317335 5.109535 6.525123 6.458491 4.769127 3.480755 3.985945 2.189949 3.458369 2.177161 1.093460 4.095779 5.774534 8.063455 4.481903 6.834407 7.051330 6.948761 6.724431 5.079930 2.498958 0.000000 5.384743 4.726960 5.008228 1.018527 3.271297 2.734124 6.823566 7.915703 7.937229 5.409983 4.328733 2.959646 4.944000 2.168739 3.243588 4.537356 2.181620 4.136322 6.193735 7.114396 8.735217 7.700072 7.736641 8.767424 2.988898 6.035958 5.419551 0.000000 7.796102 2.245131 3.222742 2.589535 3.337247 1.021725 8.947938 10.150370 10.157969 7.640825 6.353176 5.157701 6.535790 3.945321 4.239276 5.641176 2.087615 2.046714 3.723125 9.039737 10.882768 10.032003 10.044630 10.893695 5.430728 7.591921 6.170412 2.505836 0.000000 11.518738 2.129642 2.750338 6.346740 5.563307 3.977809 12.179215 13.552731 13.434194 11.093259 9.645684 8.759839 9.311241 7.386538 6.940729 8.037532 5.151982 2.722840 1.102937 11.988461 14.161163 13.649227 13.453565 13.965938 9.298191 10.178757 8.015164 6.602516 4.223301 0.000000 11.912728 2.055265 3.827708 6.650064 6.374412 4.297681 12.838615 14.111710 14.108061 11.638745 10.249374 9.198526 10.111923 7.875338 7.692563 8.927602 5.659457 3.318906 1.098894 12.759684 14.755937 14.072957 14.066744 14.748738 9.576290 11.060803 9.058895 6.669419 4.164788 1.815013 0.000000 11.525278 2.129598 2.738118 6.343843 5.553933 3.974351 12.162575 13.442949 13.525678 11.088218 9.638896 8.755576 9.301881 7.381407 6.932155 8.027360 5.146398 2.716228 1.102905 11.957030 13.979143 13.485806 13.621935 14.113310 9.296840 10.169337 8.003546 6.602448 4.223851 1.798641 1.815262 0.000000 C13H13N3O3 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 0 246.15739999999988 AuxInfo=1/0/N:19,8,9,13,16,12,7,11,15,14,10,17,18,5,4,6,1,3,2/E:(2,3)/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,17.1,18.1/rA:32O1OO1NN2NCCCC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;;s7;s7s8;s1s7;s10;s11;s11;s4s12;s5s14;s13s15;s4s5s6;s2s3s6;s2;s7;s8;s8;s9;s9;s12;s13;s16;s4;s6;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.8267631 0.1184965 0.1123661 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= 9870 NPrTT= 51159 LenC2= 7914 LenP2D= 25685. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 4.64D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 201 201 202 202 202 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -891.581080942917 -890.590850549154 0.990230393762 -891.364023095147 -0.773172545993 -891.862501176795 -0.498478081648 -891.869580125049 -0.007078948254 -891.970698222742 -0.101118097693 -891.974594311652 -0.003896088910 -891.975465443144 -0.000871131491 -891.975599425012 -0.000133981868 -891.975615668322 -0.000016243310 -891.975617625982 -0.000001957660 -891.975591623652 0.000026002330 -891.975590463718 0.000001159934 -891.975591980087 -0.000001516369 -891.975591959344 0.000000020743 -891.975592000821 -0.000000041478 -891.975592004298 -0.000000003477 -891.975592004371 -0.000000000073 -891.975592004385 -0.000000000014 -891.975592004399 -0.000000000014 -891.975592004 20 8.878759926285e+02 -4.659795229134e+03 1.591072038002e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=279905344. IVT= 161530 IEndB= 161530 NGot= 939524096 MDV= 664727801 LenX= 664727801 LenY= 664680704 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= 23436 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 939523556 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=279753518. 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.02D-14 1.01D-09 XBig12= 8.05D+02 2.30D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.02D-14 1.01D-09 XBig12= 2.03D+02 4.23D+00. 96 vectors produced by pass 2 Test12= 1.02D-14 1.01D-09 XBig12= 9.44D-01 1.10D-01. 96 vectors produced by pass 3 Test12= 1.02D-14 1.01D-09 XBig12= 6.54D-04 2.35D-03. 79 vectors produced by pass 4 Test12= 1.02D-14 1.01D-09 XBig12= 1.52D-07 3.04D-05. 15 vectors produced by pass 5 Test12= 1.02D-14 1.01D-09 XBig12= 1.97D-11 4.51D-07. 2 vectors produced by pass 6 Test12= 1.02D-14 1.01D-09 XBig12= 2.88D-15 5.14D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 480 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 198.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 351.643 -2.051 156.208 0.129 -0.126 87.538 547.220 11.116 372.644 1.066 0.509 136.250 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1824.500S Fri May 5 11:16:46 2017 -18.81777 -18.76705 -18.73947 -14.07475 -14.07179 -13.99959 -10.06751 -10.02858 -9.98138 -9.96017 -9.95938 -9.94317 -9.92062 -9.91873 -9.91570 -9.91504 -9.91267 -9.90743 -9.90659 -1.02720 -0.96547 -0.94620 -0.93492 -0.88611 -0.82746 -0.78489 -0.78043 -0.70534 -0.68826 -0.67004 -0.61927 -0.59634 -0.58631 -0.56812 -0.54302 -0.53951 -0.52422 -0.50660 -0.48518 -0.47251 -0.45669 -0.44562 -0.43940 -0.41966 -0.41849 -0.40990 -0.39955 -0.39174 -0.38919 -0.38376 -0.38064 -0.35771 -0.34347 -0.34226 -0.32719 -0.32548 -0.31454 -0.31419 -0.29125 -0.27024 -0.26927 -0.26540 -0.25118 -0.25109 -0.22406 -0.21670 -0.20389 -0.19822 -0.08993 -0.05115 -0.03067 0.00193 0.01459 0.02543 0.03162 0.05396 0.08021 0.08691 0.09286 0.09677 0.09842 0.10705 0.11540 0.12899 0.13126 0.14208 0.15087 0.15758 0.16395 0.16534 0.16990 0.18022 0.18580 0.19764 0.20799 0.21364 0.21962 0.22173 0.22385 0.23604 0.24738 0.24979 0.25368 0.25919 0.26534 0.26958 0.27846 0.27983 0.28968 0.29036 0.29464 0.31008 0.31459 0.31715 0.32802 0.32928 0.33502 0.34983 0.35557 0.35821 0.35976 0.36470 0.37598 0.38884 0.39484 0.39613 0.40888 0.41220 0.41908 0.42331 0.43135 0.43453 0.44667 0.47249 0.47564 0.48860 0.49675 0.51544 0.52274 0.53425 0.54139 0.55172 0.56571 0.57280 0.60465 0.61193 0.62062 0.63438 0.64504 0.64715 0.68161 0.68519 0.70457 0.71994 0.73285 0.75056 0.77323 0.78147 0.78804 0.80046 0.80937 0.82724 0.84826 0.86132 0.87899 0.90124 0.91261 0.91792 0.93603 0.94628 0.97307 0.97647 0.99722 1.03470 1.03596 1.04952 1.07233 1.08392 1.10030 1.10792 1.11903 1.12446 1.13731 1.15095 1.16510 1.22176 1.24270 1.24431 1.32877 1.36817 1.38913 1.43588 1.48311 1.49633 1.63797 1.66808 1.69023 22.29000 22.38282 22.43820 22.49444 22.49834 22.53618 22.56973 22.60726 22.60978 22.63861 22.67694 22.72367 22.77847 31.43323 31.47834 31.55531 41.48866 41.51527 41.56316 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 O O O N 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 -0.257095 -0.319979 -0.191869 -0.498027 -0.026695 -0.405135 -0.336306 -0.478522 -0.479872 0.136691 0.366312 -0.499885 -0.349480 0.325980 0.021035 -0.346835 0.171451 0.271070 -0.491980 0.237552 0.242329 0.266191 0.265106 0.242962 0.286097 0.219861 0.252903 0.312445 0.336837 0.246076 0.234394 0.246390 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 O O O N N N C C C C C C C C C C C C C -0.257095 -0.319979 -0.191869 -0.185582 -0.026695 -0.068298 -0.098754 0.029999 0.028196 0.136691 0.366312 -0.213788 -0.129620 0.325980 0.021035 -0.093933 0.171451 0.271070 0.234880 0.00000 1.01573293e+00 -9.93886398e-01 5.81240674e-02 3.51642716e+02 -2.05069617e+00 1.56207538e+02 1.29003416e-01 -1.25512820e-01 8.75375544e+01 -20.1199 -0.6314 -0.0008 -0.0004 0.0007 2.3850 7.7968 21.6909 28.4759 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -20.0616 21.0261 28.3350 47.4209 64.0428 81.1670 103.4106 130.2292 153.2204 201.4843 207.8274 231.5372 249.9662 276.5724 278.7154 318.1981 353.7273 372.2526 424.8571 434.5531 508.0289 513.4470 575.2976 594.5376 604.9582 645.6461 666.2604 680.1325 701.7895 723.3592 725.9804 738.5307 777.3108 790.2641 796.2671 831.7313 839.2065 856.4287 876.9788 893.7538 925.1791 929.7613 959.9162 968.9031 1014.7674 1044.9866 1048.8607 1080.4337 1083.4590 1088.7867 1120.6594 1129.3574 1137.6857 1159.4634 1160.3698 1178.7890 1204.7341 1216.2723 1226.5610 1279.9912 1282.5650 1333.0459 1378.5263 1390.5077 1420.7987 1427.0567 1442.1899 1452.8768 1458.4711 1468.3984 1489.8113 1514.2652 1538.7233 1568.2970 1597.5974 1646.1573 1707.7465 3004.7772 3100.1596 3106.7407 3106.9053 3148.9057 3152.5027 3153.3706 3170.9171 3179.6486 3207.6126 3226.3602 3553.5058 3590.3628 6.8046 3.6501 3.4759 4.8991 5.1768 1.1950 4.2360 5.0715 4.0223 5.0383 6.4874 4.5531 3.4369 4.2987 3.8661 7.9641 5.5582 5.3306 7.9446 3.0296 1.2820 4.8144 6.3043 4.4167 1.2295 5.7176 5.8560 7.1647 8.3415 3.4463 2.8453 6.0940 4.0846 2.6702 1.1354 1.5611 5.2459 5.4750 1.6186 6.5859 4.8151 1.5661 1.3788 8.3125 2.2495 5.8855 1.2560 1.2105 1.4622 1.1950 1.2561 1.9484 1.8374 1.8172 2.0558 1.3731 2.4004 1.8885 1.9809 5.8004 1.9076 2.2380 3.4321 2.3473 1.0891 1.1548 1.3689 1.0486 4.6104 1.0576 3.6284 2.0001 6.0834 7.2308 8.3424 7.2902 8.9641 1.0298 1.0499 1.1050 1.0612 1.1045 1.0895 1.0918 1.0916 1.0948 1.1182 1.1158 1.0764 1.0813 0.0016 0.0010 0.0016 0.0065 0.0125 0.0046 0.0267 0.0507 0.0556 0.1205 0.1651 0.1438 0.1265 0.1937 0.1769 0.4751 0.4098 0.4352 0.8449 0.3371 0.1949 0.7478 1.2293 0.9198 0.2651 1.4043 1.5316 1.9527 2.4205 1.0625 0.8835 1.9584 1.4541 0.9825 0.4241 0.6363 2.1767 2.3660 0.7334 3.0996 2.4283 0.7977 0.7485 4.5977 1.3648 3.7867 0.8141 0.8325 1.0113 0.8346 0.9295 1.4642 1.4012 1.4393 1.6309 1.1241 2.0527 1.6460 1.7558 5.5992 1.8488 2.3432 3.8428 2.6740 1.2954 1.3857 1.6775 1.3042 5.7781 1.3436 4.7449 2.7022 8.4863 10.4784 12.5452 11.6394 15.4029 5.4779 5.9451 6.2837 6.0351 6.4528 6.3795 6.3967 6.4665 6.5214 6.7782 6.8431 8.0086 8.2128 1.5680 5.4669 0.0388 0.0875 2.0222 2.3124 4.9651 1.8025 0.6718 17.6730 2.1417 16.0917 1.6700 0.7598 0.5247 20.0364 2.8226 0.1397 0.6134 10.6752 11.2520 8.4148 1.3688 4.3184 163.8842 4.0748 28.6751 8.1191 48.8365 25.0989 5.8193 1.4358 1.0050 0.3063 5.3128 36.3010 4.3742 11.3611 11.6311 3.7135 83.8711 21.3735 1.1681 3.0944 101.1272 206.8187 15.6984 13.7842 9.4407 0.9047 0.4846 418.7776 285.2153 260.9017 37.1670 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