Gaussian 09 GINC-KIMIK2125 CBGUSER 000033192 EM64L-G09RevD.01 2-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 288.1708999999998 0 1 AuxInfo=1/0/N:14,15,11,12,13,21,22,19,20,17,9,8,18,16,10,7,6,1,4,5,2,3/E:(1,2)(4,5)(6,7)(8,9)(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1,20.1,21.1,22.1/rA:32O1O1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s2s3;s4s5;;;s1s8;s9;s8;s8;s9;s9;s6;s10s11;s7;s12s16;s13s16;s14s18;s15s18;s11;s12;s13;s14;s15;s17;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10508.inp" -scrdir="/scratch/" chk=000033192.chk nprocshared=8 mem=31GB #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 000033192 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 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 1 2 3 4 5 6 7 8 8 8 9 9 9 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 18 19 20 21 22 10 6 6 7 7 16 18 10 12 13 11 14 15 17 17 23 19 24 20 25 21 26 22 27 19 20 28 21 22 29 30 31 32 1.2261 1.2542 1.2544 1.2542 1.2543 1.4198 1.4198 1.4828 1.3807 1.3807 1.4544 1.3949 1.3948 1.4907 1.3304 1.087 1.3949 1.0856 1.3949 1.0861 1.3949 1.0858 1.3948 1.0875 1.3948 1.3948 1.0829 1.3948 1.3949 1.0871 1.087 1.0872 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 4 4 5 10 10 12 11 11 14 1 1 8 9 9 17 8 8 19 8 8 20 9 9 21 9 9 22 6 6 19 10 10 11 7 7 21 12 12 16 13 13 16 14 14 18 15 15 18 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 3 16 16 5 18 18 12 13 13 14 15 15 8 17 17 17 23 23 19 24 24 20 25 25 21 26 26 22 27 27 19 20 20 11 28 28 21 22 22 16 29 29 16 30 30 18 31 31 18 32 32 122.5162 118.7536 118.7302 122.5298 118.7392 118.731 118.975 118.9708 122.0542 119.9931 120.0104 119.9965 119.6966 122.6488 117.6405 122.7444 116.436 120.8079 118.9762 122.7998 118.21 118.9727 121.8685 119.158 119.9962 123.0273 116.9553 120.0046 121.0067 118.9886 119.9817 120.011 120.0074 118.7985 116.6411 124.5571 120.0075 119.9996 119.9929 119.9917 117.9624 122.0452 119.9978 117.9588 122.0434 120.0066 117.9885 122.0039 120.0032 117.9498 122.047 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 4 4 5 5 12 12 13 13 10 10 13 13 10 10 12 12 14 14 15 15 11 11 15 15 11 11 14 14 1 1 8 8 9 9 23 23 8 8 24 24 8 8 25 25 9 9 26 26 9 9 27 27 6 6 20 20 6 6 19 19 7 7 22 22 7 7 21 21 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 16 16 16 16 18 18 18 18 10 10 10 10 12 12 12 12 13 13 13 13 11 11 11 11 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 19 20 19 20 21 22 21 22 1 17 1 17 19 24 19 24 20 25 20 25 17 23 17 23 21 26 21 26 22 27 22 27 11 28 11 28 10 28 10 28 16 29 16 29 16 30 16 30 18 31 18 31 18 32 18 32 12 29 12 29 13 30 13 30 14 31 14 31 15 32 15 32 -0.0006 -179.9639 179.9589 -0.0044 0.0048 -179.9874 179.9619 -0.0304 -151.3327 29.9972 28.6663 -150.0038 -179.9914 1.393 0.0096 -178.606 179.993 0.31 -0.008 -179.691 -20.0016 161.2326 159.9888 -18.7771 179.9975 -1.7311 0.0071 178.2786 -179.9929 -0.0749 -0.0026 179.9154 29.7584 -149.6094 -151.6135 29.0187 -178.8896 0.4242 -0.1763 179.1376 -0.0018 -179.7069 178.6776 -1.0275 -0.0014 -179.929 179.6903 -0.2373 -0.0025 179.6393 -178.3766 1.2651 -0.0066 179.9827 -179.9262 0.063 -179.9706 -0.2779 -0.0073 179.6854 179.9722 -0.1032 0.009 179.9335 -179.9989 0.3741 -0.0067 -179.6337 -179.9965 0.0147 0.0112 -179.9776 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 166 192 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= 11628 NPrTT= 61218 LenC2= 8981 LenP2D= 29058. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 5.22D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00239 0.00662 0.01140 0.01427 0.01429 0.01899 0.01908 0.01951 0.01956 0.02069 0.02121 0.02154 0.02155 0.02156 0.02156 0.02157 0.02157 0.02157 0.02159 0.02161 0.02201 0.02234 0.02257 0.02307 0.02457 0.02980 0.04433 0.09653 0.09718 0.13335 0.15577 0.15986 0.15999 0.16000 0.16000 0.16002 0.16002 0.16032 0.16135 0.21736 0.21990 0.22012 0.22100 0.22508 0.22993 0.23991 0.24058 0.24854 0.24950 0.24998 0.25000 0.25000 0.25002 0.25010 0.25075 0.25806 0.31186 0.33315 0.34958 0.35103 0.35141 0.35153 0.35155 0.35157 0.35234 0.35280 0.35394 0.35497 0.37518 0.37909 0.40879 0.42288 0.42485 0.42566 0.42631 0.43538 0.45972 0.46449 0.46472 0.46485 0.46623 0.47165 0.49089 0.50061 0.60105 0.71659 0.81647 0.81681 0.81697 0.89459 RFO step: Lambda=-1.07271269D-07. 1 2 3 0.00217071 0.00000208 0.00000000 0.00000141 0.00000034 0.00000034 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 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 2.40813 2.43888 2.43753 2.44056 2.43964 2.81247 2.80534 2.85369 2.68704 2.68811 2.77117 2.69870 2.69627 2.81043 2.59045 2.07885 2.66097 2.06630 2.65438 2.06790 2.65127 2.06812 2.65648 2.07057 2.66565 2.67002 2.06778 2.67319 2.66710 2.06531 2.06524 2.06548 2.06524 2.16952 2.05712 2.05655 2.16876 2.05693 2.05749 2.15653 2.04781 2.07876 2.15152 2.06467 2.06699 2.08363 2.11252 2.08701 2.22453 2.03707 2.02158 2.10669 2.11169 2.06467 2.11167 2.05767 2.11384 2.11202 2.09639 2.07477 2.11782 2.07896 2.08641 2.07333 2.07727 2.13259 2.09647 2.07424 2.11234 2.07564 2.07803 2.12952 2.06994 2.12819 2.08505 2.06669 2.12967 2.08683 2.07310 2.12876 2.08132 2.06692 2.12968 2.08659 -0.00080 -3.13977 3.14133 0.00235 -0.00121 3.14094 3.14053 -0.00051 -2.98668 0.16345 0.14049 -2.99256 3.12890 0.00553 0.00197 -3.12139 -3.13488 0.00290 -0.00705 3.13074 0.01678 -3.12310 -3.12675 0.01656 3.14041 0.00170 0.00076 -3.13795 -3.14061 0.00070 -0.00086 3.14045 0.04383 -3.08013 -3.10645 0.05278 -3.12779 -0.00422 0.01210 3.13567 0.00497 -3.13583 3.12882 -0.01198 0.00492 -3.13733 -3.13275 0.00819 -0.00015 -3.14104 3.13860 -0.00230 0.00033 3.14133 -3.14098 0.00003 3.13705 -0.00531 -0.00725 3.13358 3.14122 0.00026 0.00234 -3.13862 -3.14143 -0.00052 -0.00041 3.14050 3.14134 0.00032 0.00032 -3.14070 -0.00004 -0.00001 -0.00001 -0.00001 -0.00001 -0.00006 -0.00007 -0.00004 -0.00003 -0.00002 0.00001 -0.00001 -0.00002 -0.00001 -0.00004 -0.00001 -0.00003 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00009 0.00005 0.00004 -0.00003 0.00001 0.00002 0.00006 0.00002 -0.00007 -0.00002 0.00001 0.00001 -0.00001 -0.00002 0.00003 -0.00002 0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00003 0.00000 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00001 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0.00000 -0.00017 -0.00019 -0.00005 -0.00003 -0.00005 0.00004 -0.00002 -0.00003 0.00000 -0.00007 -0.00004 -0.00007 -0.00001 0.00003 -0.00003 -0.00002 -0.00002 -0.00001 -0.00002 0.00003 -0.00002 -0.00004 -0.00001 0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00004 0.00002 0.00002 -0.00006 0.00002 0.00004 -0.00022 0.00011 0.00012 -0.00011 0.00004 0.00007 0.00015 -0.00002 -0.00013 -0.00006 0.00001 0.00005 -0.00005 -0.00011 0.00017 -0.00008 0.00000 0.00007 -0.00002 -0.00005 0.00007 -0.00005 -0.00003 0.00009 -0.00002 -0.00002 0.00004 -0.00007 0.00001 0.00007 -0.00002 -0.00001 0.00003 -0.00001 0.00010 -0.00009 -0.00002 0.00010 -0.00009 -0.00003 0.00007 -0.00004 0.00000 0.00009 -0.00009 -0.00008 -0.00021 -0.00025 -0.00039 -0.00027 -0.00025 -0.00021 -0.00019 -0.00224 -0.00264 -0.00171 -0.00212 0.00034 -0.00012 -0.00019 -0.00065 -0.00018 -0.00024 0.00031 0.00026 -0.00077 -0.00053 -0.00076 -0.00053 0.00000 -0.00015 -0.00001 -0.00016 0.00000 0.00009 0.00001 0.00010 -0.00068 -0.00106 -0.00027 -0.00065 -0.00021 0.00018 -0.00044 -0.00005 -0.00008 -0.00019 0.00036 0.00025 -0.00015 -0.00019 -0.00009 -0.00013 -0.00003 0.00003 0.00012 0.00018 0.00003 0.00005 -0.00006 -0.00004 0.00011 0.00022 0.00025 0.00036 0.00000 0.00004 -0.00014 -0.00010 0.00008 0.00003 0.00006 0.00001 -0.00008 -0.00010 -0.00006 -0.00008 2.40807 2.43888 2.43754 2.44055 2.43964 2.81231 2.80515 2.85364 2.68702 2.68805 2.77121 2.69868 2.69624 2.81043 2.59038 2.07881 2.66090 2.06629 2.65441 2.06787 2.65125 2.06810 2.65648 2.07054 2.66569 2.67000 2.06774 2.67318 2.66711 2.06531 2.06522 2.06546 2.06523 2.16947 2.05714 2.05657 2.16870 2.05696 2.05753 2.15631 2.04792 2.07888 2.15142 2.06471 2.06706 2.08377 2.11251 2.08688 2.22448 2.03708 2.02163 2.10664 2.11158 2.06484 2.11160 2.05767 2.11391 2.11200 2.09633 2.07485 2.11777 2.07893 2.08649 2.07331 2.07725 2.13263 2.09640 2.07425 2.11241 2.07562 2.07801 2.12956 2.06993 2.12829 2.08497 2.06667 2.12977 2.08674 2.07308 2.12884 2.08127 2.06691 2.12977 2.08650 -0.00087 -3.13998 3.14107 0.00196 -0.00148 3.14069 3.14032 -0.00070 -2.98892 0.16081 0.13877 -2.99468 3.12924 0.00542 0.00178 -3.12204 -3.13507 0.00266 -0.00673 3.13100 0.01602 -3.12363 -3.12751 0.01603 3.14041 0.00155 0.00076 -3.13811 -3.14061 0.00079 -0.00085 3.14054 0.04315 -3.08119 -3.10672 0.05213 -3.12800 -0.00404 0.01167 3.13562 0.00489 -3.13602 3.12918 -0.01173 0.00476 -3.13752 -3.13284 0.00806 -0.00017 -3.14101 3.13872 -0.00212 0.00036 3.14138 -3.14104 -0.00002 3.13716 -0.00509 -0.00699 3.13394 3.14122 0.00030 0.00220 -3.13872 -3.14135 -0.00049 -0.00035 3.14051 3.14126 0.00022 0.00026 -3.14078 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000091 0.000018 0.009794 0.002171 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.943695e-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 4 5 6 7 8 8 8 9 9 9 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 18 19 20 21 22 10 6 6 7 7 16 18 10 12 13 11 14 15 17 17 23 19 24 20 25 21 26 22 27 19 20 28 21 22 29 30 31 32 1.2743 1.2906 1.2899 1.2915 1.291 1.4883 1.4845 1.5101 1.4219 1.4225 1.4664 1.4281 1.4268 1.4872 1.3708 1.1001 1.4081 1.0934 1.4046 1.0943 1.403 1.0944 1.4057 1.0957 1.4106 1.4129 1.0942 1.4146 1.4114 1.0929 1.0929 1.093 1.0929 -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|-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 2 2 3 4 4 5 10 10 12 11 11 14 1 1 8 9 9 17 8 8 19 8 8 20 9 9 21 9 9 22 6 6 19 10 10 11 7 7 21 12 12 16 13 13 16 14 14 18 15 15 18 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 3 16 16 5 18 18 12 13 13 14 15 15 8 17 17 17 23 23 19 24 24 20 25 25 21 26 26 22 27 27 19 20 20 11 28 28 21 22 22 16 29 29 16 30 30 18 31 31 18 32 32 124.3042 117.8642 117.8316 124.2608 117.8536 117.8856 123.5599 117.3309 119.1042 123.2732 118.297 118.4297 119.383 121.0386 119.5766 127.4564 116.7154 115.8281 120.7042 120.9911 118.2967 120.9899 117.8957 121.114 121.0099 120.114 118.8758 121.3421 119.1156 119.5422 118.7928 119.0188 122.1882 120.1188 118.8452 121.028 118.9254 119.0621 122.0126 118.599 121.9363 119.4647 118.4125 122.0209 119.5666 118.7801 121.9692 119.2507 118.4256 122.0216 119.5529 -DE/DX = 0.0|-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 = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 3 4 4 5 5 12 12 13 13 10 10 13 13 10 10 12 12 14 14 15 15 11 11 15 15 11 11 14 14 1 1 8 8 9 9 23 23 8 8 24 24 8 8 25 25 9 9 26 26 9 9 27 27 6 6 20 20 6 6 19 19 7 7 22 22 7 7 21 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 16 16 16 16 18 18 18 18 10 10 10 10 12 12 12 12 13 13 13 13 11 11 11 11 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 19 20 19 20 21 22 21 22 1 17 1 17 19 24 19 24 20 25 20 25 17 23 17 23 21 26 21 26 22 27 22 27 11 28 11 28 10 28 10 28 16 29 16 29 16 30 16 30 18 31 18 31 18 32 18 32 12 29 12 29 13 30 13 30 14 31 14 31 15 32 15 -0.0456 -179.8957 179.9848 0.1347 -0.0692 179.9626 179.939 -0.0292 -171.1244 9.3652 8.0493 -171.4611 179.273 0.3171 0.1132 -178.8427 -179.6156 0.1662 -0.4037 179.3782 0.9617 -178.9402 -179.1496 0.9486 179.9323 0.0974 0.0437 -179.7912 -179.9435 0.0402 -0.0492 179.9344 2.5113 -176.4782 -177.9866 3.0239 -179.2091 -0.242 0.6935 179.6606 0.2849 -179.6701 179.2683 -0.6866 0.2816 -179.7559 -179.4932 0.4694 -0.0084 -179.9684 179.8285 -0.1315 0.019 179.9851 -179.9646 0.0015 179.7397 -0.3042 -0.4152 179.5409 179.9786 0.0152 0.1338 -179.8296 -179.9908 -0.0296 -0.0235 179.9376 179.9854 0.0185 0.0182 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 288.1708999999998 AuxInfo=1/0/N:14,15,11,12,13,21,22,19,20,17,9,8,18,16,10,7,6,1,4,5,2,3/E:(1,2)(4,5)(6,7)(8,9)(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1,20.1,21.1,22.1/rA:32O1O1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s2s3;s4s5;;;s1s8;s9;s8;s8;s9;s9;s6;s10s11;s7;s12s16;s13s16;s14s18;s15s18;s11;s12;s13;s14;s15;s17;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.187124 0.000000 6.895208 2.199513 0.000000 9.160813 12.298462 13.425748 0.000000 9.133402 13.430644 14.344859 2.199597 0.000000 6.360973 1.254212 1.254371 12.337399 13.315781 0.000000 8.479033 12.320144 13.304176 1.254225 1.254291 12.252362 0.000000 2.345992 4.908795 4.908804 9.315270 9.819215 4.180875 8.921584 0.000000 4.287819 9.085797 9.691861 4.936825 4.936607 8.753757 4.209653 4.951736 0.000000 1.226132 6.362617 6.362638 8.483120 8.724924 5.663718 7.935931 1.482842 3.799519 0.000000 2.852459 8.177292 8.571403 6.362880 6.362702 7.711925 5.664023 3.705271 1.454370 2.429577 0.000000 3.530425 4.116550 4.718005 8.968227 9.722375 3.713871 8.725891 1.380719 5.071175 2.467555 4.066041 0.000000 2.819259 4.718159 4.116692 10.596107 11.064008 3.714084 10.189899 1.380745 6.181852 2.467524 4.876658 2.415864 0.000000 5.151011 8.776745 9.627187 4.116770 4.718102 8.603876 3.714162 5.230260 1.394926 4.381866 2.467656 5.033633 6.521275 0.000000 5.097812 10.441781 10.987473 4.718105 4.116445 10.079659 3.714064 6.160507 1.394783 4.876050 2.467748 6.389289 7.325659 2.415916 0.000000 4.966863 2.302671 2.302527 11.228029 12.079680 1.419847 11.056657 2.761028 7.417017 4.243871 6.326046 2.415870 2.415873 7.365933 8.721517 0.000000 2.387004 6.989858 7.340967 6.997257 7.320131 6.491029 6.480852 2.544021 2.445028 1.490714 1.330370 2.919633 3.748339 2.900904 3.673757 5.109048 0.000000 7.062982 11.156724 12.042494 2.302487 2.302446 11.016850 1.419821 7.553650 2.789832 6.530346 4.244202 7.427820 8.817075 2.416039 2.416007 9.778039 5.088255 0.000000 4.701864 2.722363 3.567185 10.012019 10.931289 2.437369 9.881833 2.391286 6.409532 3.746675 5.456642 1.394915 2.789721 6.236048 7.748440 1.394807 4.289763 8.637675 0.000000 4.194170 3.567433 2.722561 11.493005 12.140043 2.437704 11.195691 2.391220 7.319851 3.746582 6.084698 2.789634 1.394863 7.488509 8.536983 1.394778 4.891571 9.857872 2.415942 0.000000 6.502523 9.899135 10.873296 2.722586 3.567298 9.818305 2.437655 6.604911 2.416024 5.771072 3.746748 6.329754 7.892408 1.394912 2.789619 8.634623 4.286182 1.394796 7.460074 8.824798 0.000000 6.460400 11.401348 12.094145 3.567322 2.722340 11.134190 2.437636 7.363424 2.415933 6.154638 3.746771 7.453212 8.568953 2.789685 1.394831 9.816468 4.842727 1.394888 8.763648 9.730248 2.415851 0.000000 2.597802 8.662397 8.904845 7.054160 6.760563 8.117748 6.224585 4.020724 2.168936 2.631730 1.086969 4.570950 5.056751 3.402943 2.669844 6.714863 2.105381 4.827344 5.955364 6.335836 4.569357 4.053011 0.000000 3.858228 4.749206 5.663556 8.054772 8.866065 4.570152 7.847402 2.170010 4.399650 2.714664 3.606343 1.085627 3.411161 4.221576 5.736034 3.387197 2.633744 6.586243 2.134494 3.874721 5.461958 6.701690 4.225997 0.000000 2.594493 5.672184 4.763164 11.020043 11.316964 4.580700 10.522799 2.160909 6.441570 2.698579 5.080447 3.405667 1.086082 6.951819 7.457894 3.394341 4.083452 9.133257 3.875710 2.145094 8.324015 8.751008 5.108202 4.320811 0.000000 5.042586 7.807876 8.754904 4.731506 5.652944 7.698780 4.557253 4.645873 2.185376 4.076231 2.736342 4.255589 5.944504 1.085812 3.419125 6.523219 2.663016 3.378329 5.353817 6.774252 2.120825 3.874150 3.777264 3.418951 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13248 0.85919 0.97534 0.85477 1.35212 1.08321 0.95511 0.43935 0.19111 0.33375 1.13268 0.85888 0.98630 0.92129 1.36917 0.91859 1.03133 0.43990 0.19803 0.33802 1.13268 0.85887 0.98661 0.92191 1.03137 1.25194 1.03487 0.25323 0.38067 0.33963 1.13267 0.85888 0.98588 0.92121 1.38193 0.90453 1.03366 0.44391 0.18225 0.35212 1.13267 0.85888 0.98592 0.92191 1.05236 1.22031 1.04705 0.26188 0.35652 0.35941 1.15952 0.83050 0.89823 0.58005 1.01159 0.98315 0.97911 0.14657 0.11145 0.26334 1.15952 0.83051 0.89795 0.57985 1.01520 0.97632 0.98249 0.14583 0.08195 0.29456 1.17431 0.81374 0.76204 0.41715 0.92967 0.91718 0.79403 -0.10408 -0.20347 0.12676 1.17434 0.81384 0.76472 0.38876 0.93533 0.92679 0.76497 -0.16395 -0.29974 0.17669 1.17451 0.81371 0.79004 0.35372 0.94824 0.87735 0.69102 0.09383 0.05148 0.17777 1.17439 0.81387 0.76334 0.53624 0.92610 0.90671 0.78993 0.00333 0.15954 0.19227 1.17432 0.81393 0.75168 0.56600 0.94283 0.90832 0.79235 0.15462 0.05771 0.20551 1.17434 0.81395 0.75389 0.55997 0.91293 0.94310 0.78109 0.03595 0.18970 0.20667 1.17433 0.81396 0.75182 0.55633 0.94637 0.92559 0.76695 0.13932 0.05669 0.22699 1.17434 0.81399 0.75278 0.56008 0.92308 0.94639 0.76572 0.03954 0.18337 0.23060 1.17429 0.81393 0.77181 0.30940 0.84463 0.91107 0.86606 -0.08589 -0.12699 0.14125 1.17433 0.81390 0.75429 0.53121 0.91922 0.90463 0.81904 0.02778 0.14436 0.20890 1.17428 0.81394 0.77126 0.30703 0.83776 0.93062 0.85578 -0.08864 -0.17479 0.19500 1.17435 0.81399 0.75520 0.55282 0.90996 0.94772 0.77294 0.06345 0.19030 0.19655 1.17435 0.81398 0.75480 0.56544 0.96287 0.89686 0.77023 0.17076 0.07198 0.19134 1.17435 0.81397 0.75419 0.56280 0.91868 0.96405 0.74734 0.07170 0.18280 0.20719 1.17435 0.81398 0.75491 0.56359 0.96923 0.91525 0.74523 0.15819 0.08237 0.19964 0.51427 0.20581 0.51808 0.21307 0.51268 0.19877 0.51966 0.23744 0.51656 0.22340 0.51935 0.21562 0.51035 0.19664 0.50991 0.19386 0.51028 0.19751 0.50994 0.19602 0.2611 2.0847 0.2715 2.1184 -201.4271 -134.2770 -123.7023 3.1301 5.4142 -0.1768 -48.2917 18.8585 29.4332 3.1301 5.4142 -0.1768 -63.7292 4.7090 -1.4163 24.2367 228.5211 12.9606 -3.7897 -0.3753 0.7695 4.7868 -20191.8163 -1692.1026 -210.1032 -56.9372 97.9713 43.8385 4.5692 -16.3438 -0.3994 -3027.4432 -2424.3810 -282.8092 -30.5854 75.9320 -8.2063 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 0 288.1708999999998 AuxInfo=1/0/N:14,15,11,12,13,21,22,19,20,17,9,8,18,16,10,7,6,1,4,5,2,3/E:(1,2)(4,5)(6,7)(8,9)(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1,20.1,21.1,22.1/rA:32O1O1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s2s3;s4s5;;;s1s8;s9;s8;s8;s9;s9;s6;s10s11;s7;s12s16;s13s16;s14s18;s15s18;s11;s12;s13;s14;s15;s17;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.359307 0.000000 6.975199 2.281641 0.000000 9.314712 13.200916 14.284509 0.000000 9.207298 14.244402 15.028451 2.282954 0.000000 6.485536 1.290598 1.289887 13.181760 14.033949 0.000000 8.587682 13.152044 14.047701 1.291487 1.291000 13.009050 0.000000 2.406805 5.030535 5.032424 9.705434 10.145953 4.297736 9.270993 0.000000 4.295880 9.589209 10.101865 5.036849 5.041024 9.196989 4.304340 5.133719 0.000000 1.274328 6.522997 6.496070 8.726107 8.919890 5.806139 8.148183 1.510110 3.880496 0.000000 2.834139 8.581427 8.870436 6.483904 6.465516 8.054997 5.769717 3.843495 1.466439 2.477284 0.000000 3.710994 4.179992 4.804470 9.511872 10.262432 3.781923 9.261199 1.421923 5.443861 2.583862 4.405087 0.000000 2.797612 4.802274 4.181233 11.066321 11.399672 3.780732 10.579497 1.422484 6.360683 2.505276 4.979823 2.452135 0.000000 5.276907 9.447772 10.269161 4.176134 4.804026 9.243198 3.779049 5.541506 1.428089 4.568112 2.547112 5.488392 6.892548 0.000000 5.061755 10.950409 11.346992 4.799440 4.180286 10.499255 3.777533 6.325428 1.426802 4.945515 2.483929 6.780689 7.446425 2.452616 0.000000 5.031387 2.382465 2.381466 11.918802 12.658573 1.488296 11.672178 2.809444 7.762059 4.318005 6.584371 2.423680 2.420322 7.894369 9.041254 0.000000 2.406267 7.213846 7.571562 7.252966 7.561196 6.712260 6.722822 2.590232 2.544524 1.487218 1.370807 3.038903 3.859648 3.085476 3.788881 5.253583 0.000000 7.105583 11.869441 12.661589 2.379763 2.379754 11.656952 1.484523 7.824483 2.819822 6.671316 4.285278 7.889427 9.115980 2.424968 2.420114 10.289279 5.259419 0.000000 4.862698 2.772539 3.649936 10.697618 11.577226 2.495427 10.534061 2.459555 6.830967 3.866680 5.812474 1.408127 2.833000 6.781282 8.181488 1.410604 4.445203 9.199354 0.000000 4.200476 3.654978 2.777530 12.108753 12.601435 2.500299 11.716269 2.460493 7.585360 3.813209 6.260763 2.837606 1.404636 7.967139 8.743103 1.412912 5.044944 10.276267 2.471748 0.000000 6.623310 10.657553 11.595181 2.773788 3.653431 10.533633 2.497252 6.935637 2.464200 5.965275 3.825208 6.809671 8.293067 1.402992 2.830647 9.221330 4.485827 1.414589 8.055102 9.350088 0.000000 6.455965 12.022608 12.570084 3.651775 2.775459 11.662774 2.496254 7.585130 2.469503 6.265265 3.788094 7.899638 8.765971 2.838422 1.405750 10.231027 5.003845 1.411367 9.276742 10.027981 2.471787 0.000000 2.434710 9.072405 9.101259 7.170630 6.826654 8.412309 6.311168 4.115546 2.193417 2.613242 1.100081 4.962174 5.015530 3.502782 2.651577 6.924234 2.098399 4.853908 6.342997 6.383177 4.657426 4.056143 0.000000 4.089777 4.816801 5.761601 8.564850 9.450305 4.647106 8.394829 2.195134 4.834435 2.837965 4.030827 1.093441 3.452298 4.660962 6.227427 3.407958 2.721207 7.075532 2.153646 3.930815 5.918307 7.229361 4.786497 0.000000 2.416537 5.785080 4.862050 11.363194 11.483937 4.677735 10.764172 2.162746 6.474158 2.654335 5.027394 3.431926 1.094283 7.206201 7.401861 3.425300 4.128930 9.283287 3.926839 2.181513 8.603513 8.773015 4.825387 4.344166 0.000000 5.189232 8.505880 9.467997 4.821683 5.766899 8.387926 4.651290 4.976606 2.192133 4.263099 2.795703 4.696482 6.373844 1.094403 3.450067 7.099819 2.811022 3.414293 5.909640 7.322116 2.156171 3.932783 3.877540 3.782809 6.835255 0.000000 4.774212 11.247765 11.432015 5.771442 4.839979 10.682165 4.660134 6.410222 2.181210 4.937962 2.676014 7.073427 7.381593 3.444781 1.095696 9.200302 4.046207 3.415945 8.480577 8.738913 3.926327 2.166932 2.371544 6.667362 7.179356 4.356851 0.000000 3.367559 6.770410 7.444586 6.950802 7.589475 6.452067 6.610430 2.783838 2.835717 2.231446 2.150064 2.686587 4.183261 2.833256 4.235219 5.072103 1.094222 5.217885 4.033384 5.159260 4.197319 5.257880 3.089412 2.031876 4.691072 2.193311 4.722960 0.000000 5.848616 2.423241 3.968569 10.789434 11.862482 2.688273 10.753820 3.461121 7.335025 4.771210 6.472826 2.192132 3.925478 7.083338 8.728695 2.168162 5.118594 9.495353 1.092916 3.450433 8.261763 9.722832 7.119277 2.504861 5.019484 6.119105 9.134913 4.512462 0.000000 4.866084 3.977766 2.433820 13.145916 13.568880 2.697065 12.717814 3.461932 8.535696 4.694631 7.167794 3.930091 2.189813 8.990200 9.635426 2.171304 6.014262 11.265706 3.450764 1.092876 10.380650 10.951883 7.181363 5.023105 2.549605 8.378446 9.551616 6.204838 4.333862 0.000000 7.453842 10.781829 11.908176 2.423204 3.970571 10.785408 2.688998 7.483256 3.465855 6.674045 4.730267 7.163905 8.875353 2.187894 3.923161 9.554135 5.188901 2.169496 8.306252 9.829549 1.093003 3.449211 5.640799 6.189910 9.288506 2.510392 5.018853 4.699617 8.373587 10.887394 0.000000 7.186964 13.054442 13.527011 3.975593 2.431606 12.655135 2.693951 8.512184 3.469938 7.135188 4.673807 8.908319 9.634423 3.930912 2.190830 11.207846 5.957898 2.169768 10.297141 10.933673 3.451776 1.092877 4.753112 8.275046 9.557376 5.025162 2.525625 6.294828 10.775199 11.822912 4.333464 0.000000 0.9040371 0.0734067 0.0679583 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= 224 224 224 224 224 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 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= 11628 NPrTT= 61218 LenC2= 8779 LenP2D= 28314. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 5.79D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 221 222 222 222 222 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1061.13396074694 -1061.20344722017 -0.069486473228 -1055.28592019983 5.917527020337 -1061.28015687869 -5.994236678861 -1059.26610723201 2.014049646677 -1061.64794236338 -2.381835131365 -1061.68163237918 -0.033690015803 -1061.69425556489 -0.012623185707 -1061.69987697511 -0.005621410225 -1061.70193563274 -0.002058657626 -1061.70210670406 -0.000171071322 -1061.70213829409 -0.000031590033 -1061.70215362816 -0.000015334062 -1061.70216014849 -0.000006520332 -1061.70216538343 -0.000005234938 -1061.70215890416 0.000006479263 -1061.70215825337 0.000000650794 -1061.70215923277 -0.000000979398 -1061.70215914274 0.000000090030 -1061.70215930149 -0.000000158753 -1061.70215931143 -0.000000009941 -1061.70215931214 -0.000000000708 -1061.70215931212 0.000000000018 -1061.70215931214 -0.000000000023 -1061.70215931220 -0.000000000060 -1061.70215931 25 1.058675305320e+03 -5.544982524318e+03 1.892169030257e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425391074. IVT= 194774 IEndB= 194774 NGot= 4160749568 MDV= 3742357135 LenX= 3742357135 LenY= 3742299094 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.02729825e-01 8.20175558e-01 1.06812875e-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 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.002489385 0.062205005 0.005897434 0.006567446 -0.047146923 0.019195631 -0.039216470 0.026261561 -0.018520557 -0.004071880 -0.050603486 -0.011346780 0.039430912 0.032490699 0.007900504 -0.003975823 -0.002118024 -0.000101734 0.001971078 -0.000521654 0.000262533 0.029759735 0.011592403 -0.002937062 -0.018573086 0.008282725 0.002470219 0.004313800 -0.043792921 -0.008054513 0.029943019 0.006294807 0.005920042 -0.008233012 -0.022245264 0.005812402 -0.022349534 0.005313756 -0.005943992 0.011140389 -0.018399187 -0.003605232 0.011595954 0.004291633 0.003666599 0.024026920 0.014105420 -0.000189100 -0.037703204 0.002646482 -0.002480804 -0.021413714 0.012416007 0.001858523 0.008697545 -0.017173194 0.009724427 -0.009836809 0.016923217 -0.008442174 -0.012229302 -0.015289696 -0.004012787 0.007637643 0.018418229 0.003509186 -0.004510761 0.007604650 0.001308892 0.006152753 0.000399990 0.000997664 0.004056187 0.004950855 -0.000140025 -0.006123798 0.000428358 0.000458153 -0.002059730 0.004710378 0.001106482 0.002345765 -0.007191422 -0.003337207 -0.006569812 -0.004491222 0.000479875 -0.006745066 -0.003710023 -0.000300168 0.006503997 -0.003803558 -0.000589027 0.006979472 -0.002849600 -0.000567404 0.062205005 0.016402564 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1061.73423236465 -1061.73452478050 -0.000292415851 -1061.73452245021 0.000002330291 -1061.73452396778 -0.000001517575 -1061.73452421954 -0.000000251752 -1061.73458567235 -0.000061452815 -1061.73458218011 0.000003492239 -1061.73458608355 -0.000003903439 -1061.73458586574 0.000000217814 -1061.73458621150 -0.000000345766 -1061.73458621692 -0.000000005420 -1061.73458621705 -0.000000000123 -1061.73458621706 -0.000000000009 -1061.73458621714 -0.000000000080 -1061.73458621714 -0.000000000003 -1061.73458622 15 1.056946173728e+03 -5.465078343280e+03 1.853416723674e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425391074. IVT= 194774 IEndB= 194774 NGot= 4160749568 MDV= 3742357135 LenX= 3742357135 LenY= 3742299094 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= 28920 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.816406 -18.816190 -18.815071 -18.815060 -18.780015 -14.226718 -14.225802 -10.020194 -9.998211 -9.998056 -9.972248 -9.964733 -9.960466 -9.960377 -9.960370 -9.959731 -9.959358 -9.958995 -9.957582 -9.956763 -9.950683 -9.950406 -1.125741 -1.124252 -0.973996 -0.970741 -0.969223 -0.841997 -0.838248 -0.785575 -0.767104 -0.740156 -0.730484 -0.727152 -0.686259 -0.664572 -0.610209 -0.603581 -0.596274 -0.569932 -0.554525 -0.529774 -0.513218 -0.510132 -0.492404 -0.484349 -0.483555 -0.475257 -0.468684 -0.454922 -0.446728 -0.441820 -0.436908 -0.435555 -0.425391 -0.422549 -0.405580 -0.399422 -0.392077 -0.382731 -0.371077 -0.367178 -0.360051 -0.348939 -0.341782 -0.315397 -0.285623 -0.285376 -0.278052 -0.276784 -0.274075 -0.271735 -0.271076 -0.253989 -0.253866 -0.252943 -0.235868 -0.168679 -0.155175 -0.129118 -0.089678 -0.085493 -0.080417 -0.039608 0.002343 0.030933 0.036392 0.055421 0.064497 0.075627 0.079869 0.085816 0.092731 0.115495 0.121270 0.124457 0.125360 0.129472 0.134322 0.137137 0.146639 0.153693 0.160010 0.170126 0.171182 0.190707 0.195557 0.209402 0.216341 0.220009 0.223680 0.231808 0.239199 0.247680 0.248695 0.255425 0.272287 0.275211 0.282045 0.285087 0.288798 0.294314 0.298034 0.304659 0.309533 0.312800 0.316275 0.318854 0.325415 0.334756 0.337894 0.339756 0.347371 0.351903 0.355197 0.363540 0.368240 0.373717 0.377657 0.386093 0.386731 0.390220 0.396349 0.428773 0.433397 0.434835 0.442086 0.444024 0.458630 0.461602 0.474757 0.490441 0.496669 0.512583 0.514100 0.522832 0.528046 0.530275 0.547107 0.547339 0.555622 0.571600 0.577948 0.589575 0.615334 0.620193 0.637127 0.658751 0.660476 0.662339 0.664234 0.674512 0.683484 0.688884 0.699073 0.716268 0.720919 0.752968 0.770770 0.779375 0.805119 0.820059 0.828639 0.859804 0.870223 0.872841 0.879557 0.884261 0.888133 0.917131 0.925093 0.970246 0.975550 1.005747 1.008404 1.016305 1.025144 1.038524 1.062016 1.094693 1.115354 1.155696 1.184203 1.200203 1.223650 1.284845 1.317846 1.335063 1.354335 1.359170 1.407197 1.426329 1.474597 1.526468 1.529055 1.643231 1.727350 1.728714 22.202991 22.346510 22.446528 22.472352 22.524800 22.528352 22.532193 22.561086 22.599547 22.654707 22.678776 22.682635 22.716493 22.735966 22.745574 31.325136 31.326981 41.432608 41.433823 41.518846 41.538118 41.538810 29.116704 29.116789 29.116021 29.117569 29.117209 22.046795 22.046811 15.955473 15.954522 15.954535 15.954621 15.953425 15.953458 15.953815 15.954198 15.953842 15.953860 15.954220 15.954305 15.953862 15.952843 15.954004 2.499859 2.497151 2.594603 2.820011 2.818302 1.559533 1.584598 1.702378 1.820759 1.757429 1.636991 1.658162 1.886352 1.950004 1.793181 1.503414 1.705103 1.877744 1.459722 1.374861 1.974785 1.995202 1.868503 1.708815 1.703483 1.748077 1.888740 1.871313 1.775681 1.814526 1.652474 1.605569 1.221344 1.222763 1.657505 1.354147 1.563432 1.035826 1.795146 1.498987 1.284351 1.408477 1.537747 1.274988 2.170729 1.991766 1.521247 1.630504 1.416302 2.385694 2.388622 1.484146 2.584715 2.584566 2.363880 2.053647 2.383837 2.203338 1.561344 1.454489 1.682541 1.827022 1.845254 1.946252 2.416658 2.186730 1.807545 1.903321 2.141446 1.636600 1.455858 1.423399 1.705603 1.558660 1.658122 1.918747 1.571131 1.720026 2.038546 1.863382 1.904423 2.099328 1.900455 2.383518 1.713443 1.409360 1.502731 1.802963 1.987792 1.285342 1.203753 1.478942 1.764037 1.347061 2.081627 1.521409 1.439867 1.734370 1.606479 1.364324 1.508401 1.702139 1.669427 1.781648 1.608992 1.649935 1.757790 1.479827 1.959538 1.706876 2.141256 1.647082 2.028316 1.886186 1.527685 1.891455 2.085128 2.095296 1.921841 2.009219 2.043906 2.244170 2.026061 1.914393 1.734889 1.988548 1.576579 1.668148 2.501597 2.229112 2.465783 2.492545 2.091278 2.444590 2.384317 2.215366 2.353312 2.709822 2.540453 2.761106 3.303144 2.865896 2.603918 2.095200 2.410027 2.638877 2.445280 2.519510 2.132672 2.354517 2.332285 2.373969 2.326999 2.362351 2.307891 2.567438 2.402681 2.244935 2.262365 2.319221 2.406940 2.488498 2.829813 2.740132 2.765578 2.612657 2.818750 2.788674 2.831048 2.891141 2.779519 3.050957 2.999757 3.015864 2.935967 2.898134 2.968694 3.009606 2.987940 2.580994 2.656132 2.726440 2.600668 2.789513 2.756808 3.186662 3.884403 3.581678 2.955839 2.968350 2.927726 4.871939 4.847885 5.145802 5.358524 5.360161 57.412537 57.407660 57.409646 57.412708 57.406880 57.407209 57.405955 57.400063 57.396675 57.388651 57.398315 57.399101 57.393583 57.382264 57.387827 80.066923 80.066795 105.851809 105.851801 105.844453 105.838720 105.838695 1.056946173728D+03 PT3592S Tue May 2 21:29:02 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 O O N N C C C C C C C C C C C C C C C H H H H H H H H H H -0.176433 -0.194196 -0.191776 -0.197056 -0.196923 0.036498 0.035825 0.372679 0.518260 0.028329 -0.265715 -0.367266 -0.371596 -0.358348 -0.389878 0.380442 -0.297652 0.377757 -0.377294 -0.372609 -0.397071 -0.376754 0.279919 0.268843 0.288544 0.242897 0.260047 0.265036 0.293016 0.296230 0.292209 0.294036 0.00000 -14.22672 -14.22580 -10.02019 -9.99821 -9.99806 -9.97225 -9.96473 -9.96047 -9.96038 -9.96037 -9.95973 -9.95936 -9.95900 -9.95758 -9.95676 -9.95068 -9.95041 -1.12574 -1.12425 -0.97400 -0.97074 -0.96922 -0.84200 -0.83825 -0.78557 -0.76710 -0.74016 -0.73048 -0.72715 -0.68626 -0.66457 -0.61021 -0.60358 -0.59627 -0.56993 -0.55453 -0.52977 -0.51322 -0.51013 -0.49240 -0.48435 -0.48355 -0.47526 -0.46868 -0.45492 -0.44673 -0.44182 -0.43691 -0.43555 -0.42539 -0.42255 -0.40558 -0.39942 -0.39208 -0.38273 -0.37108 -0.36718 -0.36005 -0.34894 -0.34178 -0.31540 -0.28562 -0.28538 -0.27805 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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 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13255 0.85914 0.97700 0.86909 1.34563 1.05023 0.96311 0.46385 0.21046 0.35401 1.13277 0.85881 0.99245 0.93057 1.37360 0.87604 1.03419 0.45080 0.18502 0.36485 1.13277 0.85881 0.99276 0.93123 1.06327 1.18815 1.03170 0.28227 0.35198 0.36300 1.13277 0.85881 0.99223 0.93105 1.37169 0.87540 1.03668 0.45026 0.18408 0.36875 1.13277 0.85881 0.99230 0.93142 1.08658 1.16053 1.03648 0.29607 0.33715 0.36815 1.15967 0.83046 0.89540 0.64496 0.99375 0.95384 0.95998 0.15443 0.07347 0.30522 1.15966 0.83047 0.89496 0.64440 0.99559 0.95095 0.96209 0.15777 0.06320 0.31217 1.17441 0.81379 0.75739 0.48661 0.91307 0.91465 0.76055 -0.09603 -0.25859 0.21474 1.17440 0.81389 0.76078 0.43422 0.91946 0.91934 0.75478 -0.13802 -0.35889 0.20786 1.17459 0.81374 0.78741 0.37540 0.93380 0.85898 0.68720 0.03718 0.04853 0.18253 1.17444 0.81385 0.76037 0.57878 0.92314 0.96836 0.69675 -0.02274 0.16939 0.20230 1.17438 0.81397 0.75209 0.57633 0.93911 0.91941 0.75239 0.11169 0.04219 0.23182 1.17439 0.81399 0.75489 0.57800 0.90795 0.96734 0.73085 0.01388 0.17859 0.20820 1.17437 0.81399 0.75154 0.57769 0.93830 0.92196 0.75201 0.12675 0.06270 0.23235 1.17440 0.81399 0.75424 0.57556 0.91517 0.94746 0.74341 0.04382 0.16336 0.23634 1.17443 0.81394 0.77173 0.37189 0.80531 0.92562 0.83071 -0.09101 -0.19545 0.21070 1.17436 0.81388 0.75151 0.55812 0.91450 0.93616 0.76586 0.02113 0.09994 0.25711 1.17442 0.81396 0.77045 0.37294 0.79952 0.93311 0.83226 -0.09046 -0.20409 0.22008 1.17437 0.81400 0.75344 0.57267 0.90694 0.96286 0.74633 0.07002 0.16633 0.20989 1.17438 0.81400 0.75403 0.58213 0.96446 0.90869 0.74212 0.14742 0.06649 0.21103 1.17438 0.81400 0.75435 0.57224 0.91075 0.96530 0.73890 0.06550 0.16069 0.21216 1.17438 0.81400 0.75375 0.58383 0.96113 0.91695 0.73727 0.14514 0.07667 0.20864 0.50765 0.21322 0.51671 0.25204 0.50701 0.20086 0.51583 0.24692 0.51289 0.23345 0.51789 0.26919 0.50579 0.20400 0.50564 0.20200 0.50570 0.20374 0.50558 0.20186 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 O O N N C C C C C C C C C C C C C C C H H H H H H H H H H -0.225069 -0.199098 -0.195930 -0.201721 -0.200279 0.028820 0.028754 0.319423 0.512182 0.100633 -0.264651 -0.313382 -0.328061 -0.351655 -0.367754 0.382137 -0.292563 0.377828 -0.376869 -0.364739 -0.368271 -0.371755 0.279139 0.231254 0.292127 0.237246 0.253651 0.212921 0.290212 0.292353 0.290558 0.292559 0.00000 2.42566798e-01 4.38891051e-01 1.79198040e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6165 1.1155 0.0455 1.2754 -206.1638 -129.3942 -127.0375 3.2691 0.3656 -0.3672 -51.9653 24.8043 27.1610 3.2691 0.3656 -0.3672 -49.4892 -3.9777 -4.1264 20.8845 203.9605 -1.5943 -2.4174 -6.8021 -1.9331 3.6488 -22945.7885 -1518.0446 -139.0514 -79.4930 -91.7208 15.0351 12.0352 -55.9773 13.8577 -3218.3058 -2698.9919 -267.9492 3.8907 1.6840 -10.2941 0 -1061.7345862 2.465E-9 2.06E-5 -38.6349417,18.441426,20.1935157,2.4304847,0.2718425,-0.27297 C01 [X(C15H10N2O5)] 0.2425668 0.4388911 0.0179198 @ 0.000015502 -0.000036563 0.000002235 -0.000005032 0.000011840 0.000004622 0.000000922 -0.000005911 0.000011755 0.000005547 0.000014668 0.000001416 0.000000500 -0.000012013 -0.000007639 0.000060364 0.000021843 -0.000010965 -0.000073247 0.000023434 0.000004466 -0.000044481 0.000008279 0.000033846 0.000043349 -0.000000457 -0.000004033 -0.000014759 0.000036931 -0.000031125 -0.000054203 0.000010397 0.000012542 0.000001424 -0.000015869 0.000005512 0.000030307 0.000013953 -0.000005722 -0.000009441 -0.000009364 -0.000000565 -0.000002406 0.000008449 -0.000015756 -0.000062274 -0.000005129 0.000007404 0.000025391 -0.000025209 -0.000013185 0.000060238 -0.000029069 -0.000001192 0.000047651 0.000010406 0.000004280 -0.000010309 -0.000010680 -0.000007240 -0.000007490 -0.000005280 0.000001337 -0.000010067 0.000011746 -0.000000644 0.000001598 -0.000011791 0.000003106 0.000022035 0.000015898 -0.000015847 0.000003161 -0.000010743 -0.000000901 0.000000226 0.000010776 0.000010998 -0.000007959 -0.000008328 -0.000000023 -0.000011881 0.000004079 0.000011812 -0.000011543 0.000002014 -0.000003096 -0.000003770 -0.000011522 0.000003601 0.000006798 0.000005757 -0.000000031 0.000003846 -0.000012541 -0.000000968 288.1708999999998 AuxInfo=1/0/N:14,15,11,12,13,21,22,19,20,17,9,8,18,16,10,7,6,1,4,5,2,3/E:(1,2)(4,5)(6,7)(8,9)(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1,20.1,21.1,22.1/rA:32O1O1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s2s3;s4s5;;;s1s8;s9;s8;s8;s9;s9;s6;s10s11;s7;s12s16;s13s16;s14s18;s15s18;s11;s12;s13;s14;s15;s17;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2125 CBGUSER 000033192 EM64L-G09RevD.01 2-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C15H10N2O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 288.1708999999998 0 1 AuxInfo=1/0/N:14,15,11,12,13,21,22,19,20,17,9,8,18,16,10,7,6,1,4,5,2,3/E:(1,2)(4,5)(6,7)(8,9)(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1,20.1,21.1,22.1/rA:32O1O1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s2s3;s4s5;;;s1s8;s9;s8;s8;s9;s9;s6;s10s11;s7;s12s16;s13s16;s14s18;s15s18;s11;s12;s13;s14;s15;s17;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11771.inp" -scrdir="/scratch/" chk=000033192-Freq.chk nprocshared=8 mem=31GB #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 000033192 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 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| 0.000072 0.000021 0.095798 0.027412 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.097180e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1492.9808740582 240 568 240 77 77 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 0 288.1708999999998 AuxInfo=1/0/N:14,15,11,12,13,21,22,19,20,17,9,8,18,16,10,7,6,1,4,5,2,3/E:(1,2)(4,5)(6,7)(8,9)(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1,20.1,21.1,22.1/rA:32O1O1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s2s3;s4s5;;;s1s8;s9;s8;s8;s9;s9;s6;s10s11;s7;s12s16;s13s16;s14s18;s15s18;s11;s12;s13;s14;s15;s17;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.359307 0.000000 6.975200 2.281640 0.000000 9.314712 13.200916 14.284510 0.000000 9.207297 14.244402 15.028451 2.282954 0.000000 6.485536 1.290598 1.289887 13.181760 14.033948 0.000000 8.587682 13.152044 14.047702 1.291487 1.291000 13.009050 0.000000 2.406806 5.030535 5.032425 9.705434 10.145952 4.297736 9.270993 0.000000 4.295880 9.589210 10.101866 5.036849 5.041023 9.196989 4.304340 5.133719 0.000000 1.274328 6.522998 6.496070 8.726106 8.919890 5.806139 8.148182 1.510110 3.880496 0.000000 2.834139 8.581427 8.870437 6.483904 6.465516 8.054997 5.769717 3.843495 1.466439 2.477284 0.000000 3.710994 4.179993 4.804471 9.511871 10.262431 3.781923 9.261199 1.421922 5.443861 2.583861 4.405086 0.000000 2.797612 4.802274 4.181233 11.066320 11.399672 3.780732 10.579497 1.422483 6.360682 2.505276 4.979823 2.452135 0.000000 5.276906 9.447772 10.269161 4.176134 4.804026 9.243197 3.779050 5.541506 1.428089 4.568112 2.547112 5.488391 6.892547 0.000000 5.061755 10.950410 11.346992 4.799440 4.180286 10.499256 3.777533 6.325428 1.426802 4.945515 2.483929 6.780689 7.446424 2.452617 0.000000 5.031387 2.382466 2.381467 11.918802 12.658573 1.488297 11.672178 2.809444 7.762059 4.318005 6.584370 2.423679 2.420322 7.894368 9.041254 0.000000 2.406267 7.213847 7.571563 7.252965 7.561195 6.712260 6.722822 2.590233 2.544524 1.487218 1.370807 3.038903 3.859648 3.085475 3.788881 5.253583 0.000000 7.105583 11.869441 12.661589 2.379763 2.379754 11.656953 1.484523 7.824483 2.819822 6.671316 4.285278 7.889427 9.115980 2.424969 2.420113 10.289279 5.259419 0.000000 4.862698 2.772539 3.649936 10.697618 11.577226 2.495426 10.534061 2.459554 6.830967 3.866680 5.812474 1.408128 2.833000 6.781282 8.181489 1.410603 4.445204 9.199355 0.000000 4.200477 3.654978 2.777530 12.108753 12.601435 2.500299 11.716270 2.460493 7.585360 3.813210 6.260763 2.837606 1.404637 7.967139 8.743103 1.412911 5.044944 10.276267 2.471747 0.000000 6.623310 10.657553 11.595182 2.773788 3.653431 10.533633 2.497252 6.935638 2.464200 5.965275 3.825208 6.809671 8.293067 1.402993 2.830647 9.221330 4.485827 1.414589 8.055102 9.350088 0.000000 6.455964 12.022608 12.570084 3.651775 2.775459 11.662773 2.496254 7.585130 2.469502 6.265264 3.788093 7.899637 8.765970 2.838422 1.405749 10.231026 5.003844 1.411367 9.276742 10.027981 2.471787 0.000000 2.434710 9.072406 9.101260 7.170630 6.826653 8.412310 6.311168 4.115546 2.193417 2.613242 1.100081 4.962173 5.015530 3.502782 2.651577 6.924234 2.098399 4.853907 6.342997 6.383177 4.657426 4.056142 0.000000 4.089778 4.816802 5.761601 8.564850 9.450305 4.647106 8.394830 2.195135 4.834435 2.837965 4.030827 1.093441 3.452298 4.660962 6.227428 3.407958 2.721207 7.075533 2.153646 3.930815 5.918308 7.229361 4.786498 0.000000 2.416537 5.785080 4.862050 11.363194 11.483938 4.677735 10.764173 2.162746 6.474159 2.654336 5.027395 3.431926 1.094284 7.206202 7.401862 3.425300 4.128931 9.283288 3.926839 2.181514 8.603514 8.773015 4.825388 4.344167 0.000000 5.189232 8.505880 9.467997 4.821683 5.766899 8.387926 4.651290 4.976606 2.192132 4.263098 2.795702 4.696481 6.373844 1.094402 3.450066 7.099818 2.811021 3.414294 5.909640 7.322116 2.156171 3.932782 3.877540 3.782809 6.835255 0.000000 4.774212 11.247766 11.432015 5.771442 4.839979 10.682165 4.660134 6.410222 2.181210 4.937962 2.676014 7.073427 7.381593 3.444781 1.095696 9.200301 4.046206 3.415945 8.480578 8.738914 3.926327 2.166931 2.371544 6.667363 7.179357 4.356851 0.000000 3.367560 6.770410 7.444587 6.950802 7.589475 6.452067 6.610431 2.783838 2.835717 2.231446 2.150064 2.686587 4.183260 2.833256 4.235219 5.072103 1.094223 5.217886 4.033384 5.159260 4.197319 5.257880 3.089412 2.031875 4.691072 2.193310 4.722961 0.000000 5.848615 2.423242 3.968570 10.789434 11.862481 2.688273 10.753820 3.461121 7.335025 4.771209 6.472825 2.192132 3.925477 7.083337 8.728694 2.168162 5.118593 9.495353 1.092916 3.450432 8.261763 9.722831 7.119276 2.504861 5.019484 6.119105 9.134912 4.512461 0.000000 4.866085 3.977766 2.433821 13.145916 13.568879 2.697064 12.717814 3.461932 8.535696 4.694631 7.167794 3.930091 2.189813 8.990200 9.635426 2.171304 6.014263 11.265706 3.450763 1.092876 10.380651 10.951883 7.181364 5.023105 2.549605 8.378446 9.551616 6.204838 4.333861 0.000000 7.453841 10.781829 11.908176 2.423204 3.970571 10.785408 2.688998 7.483256 3.465854 6.674044 4.730266 7.163904 8.875352 2.187894 3.923161 9.554134 5.188900 2.169497 8.306252 9.829549 1.093003 3.449211 5.640799 6.189910 9.288506 2.510392 5.018852 4.699616 8.373586 10.887394 0.000000 7.186964 13.054443 13.527012 3.975593 2.431606 12.655135 2.693950 8.512184 3.469937 7.135188 4.673807 8.908318 9.634422 3.930912 2.190830 11.207846 5.957898 2.169767 10.297141 10.933673 3.451776 1.092877 4.753112 8.275046 9.557377 5.025162 2.525625 6.294828 10.775199 11.822912 4.333464 0.000000 C15H10N2O5 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 0 288.1708999999998 AuxInfo=1/0/N:14,15,11,12,13,21,22,19,20,17,9,8,18,16,10,7,6,1,4,5,2,3/E:(1,2)(4,5)(6,7)(8,9)(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1,20.1,21.1,22.1/rA:32O1O1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s2s3;s4s5;;;s1s8;s9;s8;s8;s9;s9;s6;s10s11;s7;s12s16;s13s16;s14s18;s15s18;s11;s12;s13;s14;s15;s17;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9040372 0.0734067 0.0679583 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= 11628 NPrTT= 61218 LenC2= 8779 LenP2D= 28314. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 5.79D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 221 222 222 222 222 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1061.13736325970 -1061.20503404795 -0.067670788253 -1059.12689217973 2.078141868220 -1061.39696009023 -2.270067910506 -1059.60098460441 1.795975485828 -1061.65479846611 -2.053813861708 -1061.70675206536 -0.051953599247 -1061.71489179301 -0.008139727653 -1061.73069828385 -0.015806490832 -1061.73426940861 -0.003571124769 -1061.73445945310 -0.000190044490 -1061.73451682409 -0.000057370981 -1061.73452185048 -0.000005026394 -1061.73452821886 -0.000006368381 -1061.73458535407 -0.000057135208 -1061.73458319048 0.000002163586 -1061.73458579694 -0.000002606455 -1061.73458577977 0.000000017166 -1061.73458597986 -0.000000200091 -1061.73458603625 -0.000000056382 -1061.73458604145 -0.000000005205 -1061.73458604158 -0.000000000132 -1061.73458604160 -0.000000000013 -1061.73458604163 -0.000000000030 -1061.73458604 24 1.056946182282e+03 -5.465078404884e+03 1.853416762502e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=425391466. IVT= 195166 IEndB= 195166 NGot= 4160749568 MDV= 3742356743 LenX= 3742356743 LenY= 3742298702 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= 28920 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= 4160749004 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=425206087. 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= 28920 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= 1.27D-14 1.01D-09 XBig12= 1.70D+03 2.94D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.27D-14 1.01D-09 XBig12= 1.02D+03 4.81D+00. 96 vectors produced by pass 2 Test12= 1.27D-14 1.01D-09 XBig12= 1.89D+00 1.38D-01. 96 vectors produced by pass 3 Test12= 1.27D-14 1.01D-09 XBig12= 2.17D-03 4.69D-03. 92 vectors produced by pass 4 Test12= 1.27D-14 1.01D-09 XBig12= 3.54D-07 5.67D-05. 24 vectors produced by pass 5 Test12= 1.27D-14 1.01D-09 XBig12= 4.15D-11 8.53D-07. 2 vectors produced by pass 6 Test12= 1.27D-14 1.01D-09 XBig12= 7.94D-15 1.05D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 502 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 249.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 464.567 -7.032 212.039 4.054 -1.476 73.173 850.828 -31.703 599.415 16.634 -7.507 111.168 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1669.700S Tue May 2 21:32:51 2017 -18.81641 -18.81619 -18.81507 -18.81506 -18.78001 -14.22672 -14.22580 -10.02019 -9.99821 -9.99806 -9.97225 -9.96473 -9.96047 -9.96038 -9.96037 -9.95973 -9.95936 -9.95900 -9.95758 -9.95676 -9.95068 -9.95041 -1.12574 -1.12425 -0.97400 -0.97074 -0.96922 -0.84200 -0.83825 -0.78557 -0.76710 -0.74016 -0.73048 -0.72715 -0.68626 -0.66457 -0.61021 -0.60358 -0.59627 -0.56993 -0.55453 -0.52977 -0.51322 -0.51013 -0.49240 -0.48435 -0.48355 -0.47526 -0.46868 -0.45492 -0.44673 -0.44182 -0.43691 -0.43555 -0.42539 -0.42255 -0.40558 -0.39942 -0.39208 -0.38273 -0.37108 -0.36718 -0.36005 -0.34894 -0.34178 -0.31540 -0.28562 -0.28538 -0.27805 -0.27678 -0.27408 -0.27173 -0.27108 -0.25399 -0.25387 -0.25294 -0.23587 -0.16868 -0.15517 -0.12912 -0.08968 -0.08549 -0.08042 -0.03961 0.00234 0.03093 0.03639 0.05542 0.06450 0.07563 0.07987 0.08582 0.09273 0.11550 0.12127 0.12446 0.12536 0.12947 0.13432 0.13714 0.14664 0.15369 0.16001 0.17013 0.17118 0.19071 0.19556 0.20940 0.21634 0.22001 0.22368 0.23182 0.23920 0.24768 0.24870 0.25543 0.27228 0.27521 0.28205 0.28509 0.28880 0.29431 0.29804 0.30466 0.30954 0.31280 0.31628 0.31885 0.32542 0.33476 0.33789 0.33976 0.34737 0.35190 0.35520 0.36354 0.36824 0.37372 0.37766 0.38610 0.38673 0.39022 0.39635 0.42877 0.43340 0.43484 0.44209 0.44402 0.45863 0.46160 0.47476 0.49044 0.49667 0.51258 0.51410 0.52283 0.52805 0.53027 0.54711 0.54734 0.55562 0.57160 0.57795 0.58957 0.61534 0.62017 0.63713 0.65875 0.66048 0.66234 0.66423 0.67451 0.68349 0.68888 0.69908 0.71627 0.72092 0.75297 0.77077 0.77938 0.80512 0.82005 0.82864 0.85981 0.87023 0.87284 0.87956 0.88427 0.88814 0.91713 0.92510 0.97024 0.97556 1.00573 1.00841 1.01631 1.02514 1.03853 1.06202 1.09469 1.11535 1.15570 1.18420 1.20020 1.22365 1.28485 1.31785 1.33506 1.35433 1.35917 1.40720 1.42633 1.47460 1.52647 1.52906 1.64323 1.72735 1.72872 22.20299 22.34651 22.44653 22.47235 22.52480 22.52835 22.53219 22.56109 22.59955 22.65471 22.67878 22.68263 22.71649 22.73597 22.74557 31.32514 31.32698 41.43261 41.43382 41.51885 41.53812 41.53881 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 O O N N C C C C C C C C C C C C C C C H H H H H H H H H H -0.225068 -0.199100 -0.195929 -0.201721 -0.200279 0.028821 0.028755 0.319431 0.512183 0.100638 -0.264641 -0.313367 -0.328080 -0.351658 -0.367754 0.382125 -0.292572 0.377832 -0.376863 -0.364742 -0.368272 -0.371737 0.279134 0.231246 0.292134 0.237243 0.253646 0.212923 0.290211 0.292353 0.290554 0.292551 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O O O O N N C C C C C C C C C C C C C C C -0.225068 -0.199100 -0.195929 -0.201721 -0.200279 0.028821 0.028755 0.319431 0.512183 0.100638 0.014494 -0.082121 -0.035946 -0.114415 -0.114108 0.382125 -0.079649 0.377832 -0.086652 -0.072389 -0.077717 -0.079186 0.00000 2.43943022e-01 4.37776519e-01 2.51897522e-02 4.64567164e+02 -7.03159517e+00 2.12039022e+02 4.05355127e+00 -1.47550324e+00 7.31734598e+01 -2.1588 -0.0011 -0.0007 -0.0005 1.5482 3.7748 11.5021 20.2054 34.2222 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 11.5016 20.1809 34.2149 52.8748 61.7537 63.6249 77.8447 114.0556 135.7041 164.3615 165.0708 205.3951 250.1670 263.4309 291.0934 322.4225 347.5736 406.1916 409.9819 410.3660 453.3932 482.9052 490.4683 494.3629 514.2269 535.8292 618.1111 624.3741 628.2924 647.2861 663.3801 680.5661 683.5671 737.9363 751.9051 768.7659 785.9847 810.8672 844.0368 846.3923 857.6748 880.9679 885.2551 901.5402 986.8096 990.6383 997.1656 1002.1916 1002.7115 1016.5189 1018.6822 1028.4877 1091.6868 1093.5255 1109.6143 1114.5929 1180.9850 1184.2767 1207.5807 1217.1739 1221.4051 1224.8232 1288.0555 1299.9660 1316.9205 1332.8950 1366.3311 1368.5846 1402.5799 1403.8049 1410.6421 1420.6476 1476.0710 1483.1894 1522.0434 1585.5375 1594.0114 1605.8635 1607.3972 1635.4864 3101.9828 3145.8751 3149.4035 3155.2633 3163.7111 3164.7834 3184.8528 3185.3167 3187.2501 3188.0759 5.1197 6.5582 9.5941 9.2304 7.3465 7.3038 7.2854 5.1863 5.2323 4.6134 9.4686 9.1867 6.1464 6.1196 10.5437 4.3107 6.8332 2.8345 2.8418 8.3322 3.8825 7.6409 4.7570 4.6073 6.4270 4.8270 8.0220 7.1165 7.1526 5.1334 4.4562 4.3443 5.5325 4.0481 8.9896 4.0112 9.4133 7.5280 1.2999 1.3339 1.6071 3.7436 1.7141 1.9345 1.3634 1.3398 1.3684 3.4526 3.0581 1.3799 1.2616 3.1988 3.1866 3.1946 1.3363 1.3286 1.3075 1.4885 3.8747 2.9202 4.9851 1.7867 1.3211 1.5938 1.8002 1.5213 6.7410 7.0575 11.3396 7.5159 4.0554 3.5473 2.3557 2.4648 10.7824 7.4369 7.7660 6.1349 6.3353 5.6039 1.0897 1.0910 1.0908 1.0894 1.0891 1.0885 1.0948 1.0952 1.0959 1.0966 0.0004 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