Gaussian 09 GINC-KIMIK2125 CBGUSER 000066300 EM64L-G09RevD.01 31-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 202.1445999999999 0 1 AuxInfo=1/0/N:16,14,15,10,11,12,13,6,7,9,4,5,8,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1/rA:27OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s3s4;s4;s5;s1s2s4;s1;s6;s7s10;s9;s9;s12;s13;s14s15;s6;s7;s10;s11;s12;s13;s14;s15;s16;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2837.inp" -scrdir="/scratch/" chk=000066300.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 000066300 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 16 16 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 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 3 3 3 4 4 4 5 6 6 7 7 9 9 10 10 11 12 12 13 13 14 14 15 15 16 8 9 8 5 26 27 5 6 8 7 10 17 11 18 12 13 11 19 20 14 21 15 22 16 23 16 24 25 1.392 1.3974 1.2373 1.4128 1.0105 1.0115 1.3948 1.3948 1.4577 1.3948 1.3949 1.0869 1.395 1.0871 1.377 1.377 1.3948 1.0861 1.086 1.3949 1.0855 1.3949 1.0855 1.3949 1.086 1.3949 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 5 5 26 5 5 6 3 3 4 4 4 10 5 5 11 1 1 2 1 1 12 6 6 11 7 7 10 9 9 14 9 9 15 12 12 16 13 13 16 14 14 15 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 9 26 27 27 6 8 8 4 7 7 10 17 17 11 18 18 2 4 4 12 13 13 11 19 19 10 20 20 14 21 21 15 22 22 16 23 23 16 24 24 15 25 25 114.0329 120.8606 119.6784 119.4558 119.9999 121.3284 118.6717 120.8959 119.1047 119.9993 120.0009 121.9715 118.0203 120.004 120.7728 119.2232 124.8279 110.9177 124.2528 118.6976 118.6814 122.621 120.0049 120.0278 119.9669 119.9909 120.0105 119.9986 118.6965 121.2942 120.0093 118.6904 121.2917 120.0179 119.9909 120.0026 120.0065 119.9977 120.0046 119.9977 120.0036 119.9944 120.002 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 8 8 26 26 27 27 6 6 8 8 5 5 8 8 5 5 6 6 3 3 4 4 4 4 17 17 5 5 18 18 1 1 13 13 1 1 12 12 6 6 19 19 9 9 21 21 9 9 22 22 12 12 23 23 13 13 24 24 1 1 1 1 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 8 8 9 9 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 2 4 12 13 4 7 4 7 3 7 3 7 10 17 10 17 1 2 1 2 11 18 11 18 11 19 11 19 10 20 10 20 14 21 14 21 15 22 15 22 7 20 7 20 16 23 16 23 16 24 16 24 15 25 15 25 14 25 14 25 0.4384 -179.9917 89.9909 -89.9539 -0.7685 179.1885 -179.9357 0.0213 179.9566 0.0 -0.0476 179.9958 -0.0047 178.995 179.9994 -1.0009 150.4344 -29.9928 -29.5698 150.0031 -179.9535 0.0408 0.0039 179.9982 0.0055 179.7725 -179.0332 0.7338 -0.003 -179.9459 -179.9975 0.0596 -179.9559 0.0702 -0.0134 -179.9873 179.9611 -0.0886 0.0186 179.9689 -0.0017 179.9412 -179.7688 0.1741 0.0036 -179.9969 179.9778 -0.0226 -0.014 179.9852 -179.965 0.0342 0.0004 -179.9998 -179.9991 0.0007 0.0049 -179.9949 -179.9943 0.0059 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 141 162 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 27 27 27 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= 7021 NPrTT= 36415 LenC2= 6334 LenP2D= 21227. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 6.53D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Using GEDIIS/GDIIS optimizer. local minimum Step number 33 out of a maximum of 141 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00156 0.00787 0.01409 0.01529 0.01762 0.01872 0.02006 0.02075 0.02118 0.02143 0.02152 0.02156 0.02156 0.02157 0.02162 0.02204 0.02217 0.02245 0.02317 0.02343 0.02402 0.02718 0.04476 0.06261 0.11878 0.14171 0.15458 0.15805 0.15850 0.15943 0.15989 0.16000 0.16009 0.16011 0.16106 0.21194 0.21540 0.21897 0.22156 0.22495 0.22977 0.23893 0.24338 0.25078 0.26005 0.31306 0.34775 0.35141 0.35161 0.35262 0.35267 0.35272 0.35289 0.35323 0.35403 0.35917 0.39772 0.40852 0.42283 0.42512 0.43127 0.44344 0.45374 0.45516 0.45972 0.46205 0.46380 0.46531 0.47310 0.47693 0.49116 0.50231 0.64795 0.71260 0.84308 RFO step: Lambda=-1.28125940D-08. 1 2 0.00056260 0.00000028 0.00000014 0.00000011 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 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 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 2.66177 2.69529 2.39780 2.60659 1.93905 1.92124 2.73425 2.69599 2.77828 2.70621 2.64788 2.06510 2.64652 2.07259 2.67331 2.67553 2.68941 2.06755 2.07147 2.66356 2.06779 2.67355 2.05882 2.67469 2.07001 2.66934 2.07071 2.06954 2.19534 2.06279 2.09904 2.12135 2.08109 2.08599 2.11611 2.12479 2.09455 2.06384 2.12185 2.05732 2.10401 2.11273 2.07241 2.09804 2.14244 1.95064 2.19010 1.96745 2.20121 2.11452 2.07851 2.10321 2.10146 2.10835 2.08287 2.09196 2.08770 2.07568 2.11981 2.06436 2.10256 2.11627 2.09779 2.08603 2.09936 2.11772 2.07194 2.09353 2.08428 2.09915 2.09976 -0.00433 3.13691 -3.12915 0.01328 0.00016 -3.14114 3.14146 0.00016 3.14131 -0.00057 -0.00072 3.14059 0.00028 -3.14129 -3.14087 0.00075 -3.13967 0.00156 0.00148 -3.14048 -3.14140 0.00013 0.00048 -3.14118 0.00012 -3.14149 -3.14150 0.00008 -0.00008 3.14147 3.14157 -0.00006 -3.14119 0.00077 -0.00039 3.14157 3.14096 -0.00159 0.00027 3.14091 -0.00022 3.14141 3.14139 -0.00016 0.00026 -3.14140 3.14147 -0.00019 -0.00002 3.14135 -3.14065 0.00071 -0.00001 3.14159 -3.14154 0.00006 -0.00011 3.14148 -3.14147 0.00011 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00010 0.00000 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00003 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00005 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00002 0.00002 0.00000 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00005 -0.00004 -0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00011 0.00011 -0.00111 -0.00104 0.00010 0.00004 0.00005 -0.00002 -0.00004 0.00003 -0.00005 0.00001 -0.00001 -0.00005 0.00001 -0.00003 -0.00010 -0.00010 -0.00012 -0.00012 0.00004 0.00005 -0.00002 -0.00001 -0.00002 0.00000 0.00002 0.00003 -0.00001 0.00002 -0.00001 0.00001 0.00003 0.00001 -0.00003 -0.00005 0.00004 0.00018 0.00011 0.00025 0.00002 -0.00001 0.00001 -0.00002 -0.00005 -0.00001 -0.00004 0.00000 -0.00010 -0.00006 -0.00024 -0.00020 0.00006 0.00005 0.00002 0.00001 0.00002 0.00003 -0.00002 -0.00001 0.00001 -0.00009 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00005 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00006 0.00001 0.00000 0.00000 -0.00006 0.00001 0.00003 0.00000 0.00004 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00003 -0.00003 0.00001 0.00002 -0.00003 -0.00001 0.00003 -0.00002 0.00000 -0.00002 0.00001 0.00002 0.00000 -0.00002 -0.00001 0.00004 -0.00003 -0.00003 0.00007 -0.00004 -0.00002 0.00003 -0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00004 0.00002 0.00004 -0.00008 0.00004 0.00001 -0.00001 0.00001 -0.00001 -0.00007 0.00008 -0.00002 -0.00002 0.00004 0.00053 0.00045 -0.00009 0.00003 -0.00011 -0.00008 -0.00014 -0.00011 -0.00004 -0.00006 -0.00001 -0.00003 0.00007 0.00006 0.00004 0.00003 0.00017 0.00009 0.00020 0.00012 -0.00002 -0.00003 0.00001 0.00000 -0.00003 -0.00004 -0.00001 -0.00002 0.00004 -0.00002 0.00005 0.00000 0.00008 0.00004 -0.00004 -0.00008 -0.00009 -0.00013 0.00005 0.00000 -0.00003 0.00003 -0.00002 0.00004 -0.00002 0.00005 0.00002 0.00009 0.00000 0.00007 0.00005 0.00012 0.00007 0.00001 0.00000 -0.00007 -0.00006 0.00000 -0.00013 -0.00007 -0.00009 -0.00010 0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 0.00005 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00008 -0.00004 0.00000 0.00000 0.00000 -0.00006 0.00001 0.00005 0.00001 0.00005 0.00000 -0.00005 0.00000 -0.00001 0.00006 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00002 0.00006 -0.00003 -0.00003 0.00008 -0.00006 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00005 0.00001 0.00003 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00008 0.00007 -0.00002 -0.00002 0.00004 0.00064 0.00056 -0.00120 -0.00101 -0.00001 -0.00005 -0.00009 -0.00013 -0.00008 -0.00004 -0.00006 -0.00002 0.00007 0.00001 0.00005 0.00000 0.00007 -0.00001 0.00008 0.00000 0.00003 0.00002 -0.00001 -0.00001 -0.00005 -0.00004 0.00001 0.00001 0.00003 0.00001 0.00003 0.00001 0.00011 0.00006 -0.00008 -0.00013 -0.00005 0.00004 0.00016 0.00025 0.00000 0.00002 -0.00001 0.00002 -0.00007 0.00004 -0.00002 0.00009 -0.00010 0.00001 -0.00019 -0.00008 0.00013 0.00006 0.00002 -0.00006 -0.00005 0.00003 -0.00016 -0.00008 2.66168 2.69519 2.39782 2.60659 1.93905 1.92123 2.73425 2.69599 2.77832 2.70620 2.64789 2.06510 2.64652 2.07259 2.67338 2.67549 2.68942 2.06755 2.07147 2.66350 2.06780 2.67360 2.05883 2.67474 2.07001 2.66929 2.07071 2.06954 2.19540 2.06279 2.09905 2.12134 2.08109 2.08600 2.11609 2.12478 2.09458 2.06383 2.12186 2.05732 2.10401 2.11274 2.07241 2.09804 2.14242 1.95070 2.19007 1.96743 2.20129 2.11447 2.07849 2.10323 2.10146 2.10835 2.08287 2.09196 2.08773 2.07564 2.11981 2.06439 2.10253 2.11627 2.09780 2.08603 2.09936 2.11773 2.07186 2.09359 2.08425 2.09914 2.09979 -0.00369 3.13747 -3.13035 0.01227 0.00015 -3.14119 3.14137 0.00003 3.14124 -0.00061 -0.00078 3.14056 0.00035 -3.14127 -3.14082 0.00075 -3.13960 0.00155 0.00156 -3.14048 -3.14137 0.00015 0.00047 -3.14119 0.00007 -3.14153 -3.14149 0.00009 -0.00005 3.14147 -3.14158 -0.00005 -3.14108 0.00083 -0.00046 3.14144 3.14091 -0.00154 0.00043 3.14116 -0.00022 3.14144 3.14138 -0.00014 0.00018 -3.14136 3.14145 -0.00009 -0.00012 3.14136 -3.14085 0.00063 0.00012 -3.14154 -3.14152 0.00000 -0.00015 3.14151 3.14156 0.00003 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000033 0.000007 0.001936 0.000563 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.358743e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 2 3 3 3 4 4 4 5 6 6 7 7 9 9 10 10 11 12 12 13 13 14 14 15 15 16 8 9 8 5 26 27 5 6 8 7 10 17 11 18 12 13 11 19 20 14 21 15 22 16 23 16 24 25 1.4086 1.4263 1.2689 1.3793 1.0261 1.0167 1.4469 1.4267 1.4702 1.4321 1.4012 1.0928 1.4005 1.0968 1.4147 1.4158 1.4232 1.0941 1.0962 1.4095 1.0942 1.4148 1.0895 1.4154 1.0954 1.4126 1.0958 1.0952 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 5 5 26 5 5 6 3 3 4 4 4 10 5 5 11 1 1 2 1 1 12 6 6 11 7 7 10 9 9 14 9 9 15 12 12 16 13 13 16 14 14 15 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 9 26 27 27 6 8 8 4 7 7 10 17 17 11 18 18 2 4 4 12 13 13 11 19 19 10 20 20 14 21 21 15 22 22 16 23 23 16 24 24 15 25 25 125.7836 118.1894 120.2664 121.5443 119.2376 119.5185 121.2439 121.7414 120.0091 118.2495 121.5732 117.8759 120.5509 121.0503 118.7406 120.2091 122.7531 111.7636 125.4834 112.7267 126.12 121.1533 119.0898 120.5052 120.4051 120.7996 119.3397 119.8606 119.6161 118.928 121.4559 118.279 120.4677 121.2533 120.1947 119.5209 120.2843 121.3367 118.7132 119.9502 119.4202 120.2727 120.3071 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 8 8 26 26 27 27 6 6 8 8 5 5 8 8 5 5 6 6 3 3 4 4 4 4 17 17 5 5 18 18 1 1 13 13 1 1 12 12 6 6 19 19 9 9 21 21 9 9 22 22 12 12 23 23 13 13 24 1 1 1 1 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 8 8 9 9 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 2 4 12 13 4 7 4 7 3 7 3 7 10 17 10 17 1 2 1 2 11 18 11 18 11 19 11 19 10 20 10 20 14 21 14 21 15 22 15 22 7 20 7 20 16 23 16 23 16 24 16 24 15 25 15 25 14 25 14 -0.2481 179.7316 -179.287 0.761 0.009 -179.9741 179.9924 0.0092 179.9839 -0.0326 -0.0412 179.9423 0.0161 -179.9826 -179.9584 0.043 -179.8897 0.0894 0.0847 -179.9362 -179.9889 0.0074 0.0274 -179.9763 0.0067 -179.9943 -179.9946 0.0043 -0.0048 179.9928 -180.0011 -0.0035 -179.977 0.044 -0.0223 179.9987 179.9637 -0.0909 0.0154 179.9608 -0.0126 179.9898 179.9885 -0.0091 0.0146 -179.9891 179.9931 -0.0107 -0.0012 179.9858 -179.9461 0.0409 -0.0007 -180.0002 -179.9969 0.0036 -0.0061 179.9934 180.007 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 202.1445999999999 AuxInfo=1/0/N:16,14,15,10,11,12,13,6,7,9,4,5,8,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1/rA:27OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s3s4;s4;s5;s1s2s4;s1;s6;s7s10;s9;s9;s12;s13;s14s15;s6;s7;s10;s11;s12;s13;s14;s15;s16;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.331537 0.000000 4.154458 2.759568 0.000000 2.347661 2.384531 2.442410 0.000000 3.603788 2.940280 1.412819 1.394827 0.000000 2.702820 3.561273 3.714483 1.394848 2.415928 0.000000 4.717705 4.312904 2.420479 2.415913 1.394839 2.789654 0.000000 1.392047 1.237302 2.878373 1.457669 2.486892 2.453863 3.760460 0.000000 1.397405 2.680509 5.037176 3.621684 4.772152 4.076334 5.994175 2.339869 0.000000 4.071213 4.758034 4.202409 2.415962 2.789705 1.394851 2.415932 3.738727 5.456492 0.000000 4.904234 5.059587 3.700258 2.789812 2.416102 2.415992 1.394979 4.247223 6.279445 1.394827 0.000000 2.386822 3.294056 5.396175 4.419776 5.366807 5.029977 6.620953 3.157279 1.377017 6.350983 7.043064 0.000000 2.386601 3.287646 5.910705 4.419392 5.624759 4.730874 6.826046 3.156734 1.376994 6.110522 7.031834 2.415912 0.000000 3.658700 4.281618 6.553758 5.732690 6.656373 6.350999 7.951245 4.385983 2.384687 7.697411 8.408067 1.394946 2.789868 0.000000 3.658476 4.276680 6.983549 5.732355 6.866045 6.116759 8.122810 4.385552 2.384567 7.500171 8.398624 2.789713 1.394918 2.416104 0.000000 4.150805 4.695872 7.264754 6.286939 7.312757 6.811109 8.619327 4.885536 2.753400 8.198033 9.008912 2.415956 2.416058 1.394888 1.394938 0.000000 2.426431 3.851746 4.613115 2.175410 3.413710 1.086888 3.875990 2.693547 3.686250 2.133393 3.387132 4.761728 4.174892 6.008534 5.554896 6.339783 0.000000 5.688929 5.022390 2.655287 3.406223 2.163089 3.876677 1.087094 4.646612 6.911656 3.395817 2.146734 7.443125 7.768664 8.747262 9.025896 9.462924 4.962850 0.000000 4.710554 5.682893 5.288489 3.400377 3.875798 2.154400 3.399983 4.606980 6.059532 1.086099 2.153730 7.003755 6.615917 8.324485 8.000836 8.762200 2.449065 4.290306 0.000000 5.956450 6.128632 4.572704 3.875861 3.400334 3.400155 2.154289 5.333243 7.340705 2.154026 1.086049 8.094647 8.080900 9.467613 9.455824 10.078644 4.278495 2.468924 2.480334 0.000000 2.628839 3.487553 5.067453 4.307482 5.086446 4.979030 6.278994 3.251039 2.151116 6.192280 6.757470 1.085492 3.399468 2.153786 3.875204 3.399712 4.867585 7.032959 6.887179 7.773719 0.000000 2.628434 3.476943 6.002090 4.306827 5.560061 4.427118 6.658106 3.250172 2.151037 5.745950 6.736658 3.399418 1.085452 3.875320 2.153820 3.399817 3.790493 7.633408 6.167670 7.748256 4.295672 0.000000 4.537450 5.046736 7.090827 6.500930 7.310757 7.178619 8.596667 5.201411 3.372141 8.484567 9.120037 2.154145 3.875879 1.086011 3.400291 2.154135 6.897816 9.328117 9.134664 10.164459 2.480893 4.961331 0.000000 4.537293 5.039479 7.786591 6.500604 7.648070 6.807418 8.877565 5.200957 3.372128 8.164536 9.104749 3.875800 2.154204 3.400295 1.086087 2.154149 6.184850 9.789058 8.605106 10.145123 4.961292 2.481058 4.297203 0.000000 5.236863 5.664367 8.231390 7.356112 8.352063 7.893384 9.674432 5.940840 3.839457 9.281345 10.089110 3.400150 3.400273 2.154045 2.154170 1.086057 7.406526 10.497387 9.835988 11.160698 4.296695 4.296851 2.480938 2.481006 0.000000 3.817623 2.082445 1.010543 2.667848 2.117061 4.053780 3.340982 2.548627 4.458511 4.807657 4.525410 4.712101 5.310673 5.764733 6.263551 6.461086 4.790098 3.663276 5.880280 5.467254 4.448089 5.518562 6.276771 7.076147 7.385192 0.000000 5.154959 3.702621 1.011495 3.350331 2.105784 4.518337 2.614295 3.889832 6.026459 4.776586 4.003293 6.310056 6.904351 7.434825 7.945481 8.181250 5.485796 2.413970 5.846421 4.701658 5.912053 6.994149 7.902240 8.741728 9.120231 1.746315 0.000000 1.5182740 0.2698406 0.2476363 -9.95579 -9.91010 -9.90898 -9.90882 -9.90763 -9.90744 -9.90691 -9.90563 -9.90436 -9.90033 -9.89276 -1.03202 -0.95263 -0.84030 -0.79376 -0.77397 -0.71403 -0.69042 -0.68141 -0.66946 -0.60678 -0.57031 -0.56438 -0.54694 -0.52101 -0.49149 -0.47248 -0.45730 -0.45027 -0.43382 -0.42251 -0.40847 -0.40280 -0.39385 -0.38966 -0.38518 -0.37801 -0.35911 -0.34380 -0.33023 -0.32388 -0.31809 -0.31404 -0.31135 -0.27418 -0.26662 -0.23850 -0.23494 -0.22935 -0.22435 -0.17881 -0.07272 -0.04059 -0.03598 -0.02228 0.00584 0.07584 0.07945 0.09365 0.10551 0.11570 0.12183 0.13244 0.13533 0.14011 0.14500 0.14796 0.15605 0.15731 0.17573 0.18961 0.21081 0.21446 0.22074 0.22871 0.23429 0.24126 0.25296 0.26731 0.27123 0.27573 0.28387 0.29140 0.29524 0.30947 0.32534 0.32809 0.33526 0.34362 0.34862 0.35654 0.36048 0.36356 0.37236 0.37792 0.38085 0.38455 0.40020 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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 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 -18.81138 -18.76030 -13.99991 -10.02814 -9.96192 -9.95579 -9.91010 -9.90898 -9.90882 -9.90763 -9.90744 -9.90691 -9.90563 -9.90436 -9.90033 -9.89276 -1.03202 -0.95263 -0.84030 -0.79376 -0.77397 -0.71403 -0.69042 -0.68141 -0.66946 -0.60678 -0.57031 -0.56438 -0.54694 -0.52101 -0.49149 -0.47248 -0.45730 -0.45027 -0.43382 -0.42251 -0.40847 -0.40280 -0.39385 -0.38966 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8.227461 4.339459 0.000000 4.535056 6.353590 8.759267 6.872225 8.260164 6.741921 9.298851 5.871816 3.432109 7.977849 9.176579 2.169825 3.939076 1.095404 3.438123 2.183334 5.806677 10.330952 8.144016 10.140674 2.520339 5.028525 0.000000 4.687423 4.700349 7.334538 6.647671 7.561826 7.390512 8.950979 5.184597 3.420120 8.787819 9.481090 3.913926 2.166079 3.436676 1.095771 2.177504 6.982836 9.714381 9.449478 10.575806 5.007828 2.506641 4.347228 0.000000 5.334179 6.324985 8.981687 7.667454 8.865931 7.986112 10.127148 6.346176 3.915610 9.353715 10.338027 3.441820 3.454641 2.183004 2.180820 1.095156 7.267036 11.043795 9.763244 11.391716 4.359288 4.358903 2.519872 2.512270 0.000000 3.901435 1.882979 1.026099 2.645436 2.071875 4.059132 3.355103 2.507752 4.761368 4.827945 4.533574 6.099176 4.735927 7.184309 6.079765 7.182552 4.758707 3.680333 5.908357 5.484581 6.421102 3.935336 8.193255 6.410630 8.190361 0.000000 5.309251 3.612390 1.016674 3.388860 2.085630 4.562828 2.633005 3.915514 6.366727 4.829454 4.026930 7.628423 6.485560 8.807634 7.848242 8.910487 5.511776 2.417987 5.906450 4.725622 7.792015 5.716189 9.772757 8.192938 9.937223 1.782703 0.000000 1.4426383 0.2599191 0.2202407 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= 177 177 177 177 177 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 7021 NPrTT= 36415 LenC2= 6261 LenP2D= 20928. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 6.62D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 177 177 177 177 177 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -705.978201432636 -706.071091718806 -0.092890286170 -706.119823190451 -0.048731471645 -705.717190918721 0.402632271729 -706.239083716076 -0.521892797354 -706.268340727739 -0.029257011664 -706.271601749190 -0.003261021450 -706.271675901907 -0.000074152717 -706.271694291450 -0.000018389543 -706.271651224401 0.000043067049 -706.271651268797 -0.000000044397 -706.271651310447 -0.000000041649 -706.271651363240 -0.000000052793 -706.271651376160 -0.000000012921 -706.271651376546 -0.000000000386 -706.271651376624 -0.000000000078 -706.271651376649 -0.000000000025 -706.271651377 17 7.037646088957e+02 -3.648651945387e+03 1.237880780382e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141854207. IVT= 120524 IEndB= 120524 NGot= 4160749568 MDV= 4021959514 LenX= 4021959514 LenY= 4021925949 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.79266258e-01 2.30206582e-01 2.80418974e-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 8 8 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 -0.008820074 -0.007486345 0.003784389 0.020577067 0.024002734 -0.008031956 -0.009960497 -0.017440874 0.006127558 0.020142865 -0.015521969 0.002680581 0.005769172 0.056077041 -0.008717708 -0.008962652 -0.017396626 0.003510785 -0.020761508 -0.004947399 0.002752516 -0.026430364 -0.008035593 0.001491032 -0.002476279 -0.004905179 0.001287791 0.002047494 -0.017411295 -0.000002136 -0.009068111 0.006221686 0.000947674 0.005206930 0.011649486 0.017926876 0.006973934 -0.011123938 -0.017618168 0.005666164 0.005645048 0.007874373 0.006240490 -0.004862360 -0.008321853 0.013287548 0.002614149 -0.001274369 0.006774571 0.000890720 0.000646476 -0.002638055 0.005802281 -0.000090467 -0.001255542 -0.005880600 0.000138624 -0.006483369 -0.000968253 0.000792140 -0.005506172 0.001303107 0.003617963 -0.005256167 -0.002695566 -0.003163410 0.002611264 0.003567240 0.004542730 0.002879991 -0.002474841 -0.005016191 0.006290702 0.001322652 -0.000680303 0.006357468 -0.000106214 -0.006001074 -0.003206873 0.002160909 0.000796128 0.056077041 0.010844934 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -706.293540145454 -706.293665640767 -0.000125495314 -706.293666027731 -0.000000386964 -706.293625578013 0.000040449718 -706.293624946461 0.000000631553 -706.293625912249 -0.000000965788 -706.293625890497 0.000000021752 -706.293625942394 -0.000000051897 -706.293625943801 -0.000000001407 -706.293625943831 -0.000000000029 -706.293625943853 -0.000000000022 -706.293625944 11 7.027718064053e+02 -3.603399688128e+03 1.215838061509e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141854207. IVT= 120524 IEndB= 120524 NGot= 4160749568 MDV= 4021959514 LenX= 4021959514 LenY= 4021925949 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= 16653 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 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 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.13228 0.85940 0.94160 0.89624 0.99856 1.22535 1.22541 0.19733 0.42085 0.42076 1.13248 0.85923 0.96554 0.87698 1.29588 1.04805 1.04609 0.45045 0.32543 0.31611 1.15906 0.83132 0.81663 0.76802 1.01913 1.07000 1.06119 0.24821 0.36098 0.34703 1.17423 0.81394 0.74209 0.47732 0.86614 0.88724 0.88936 -0.07752 0.08265 0.06857 1.17445 0.81394 0.76847 0.35147 0.94729 0.79921 0.80252 -0.12188 0.07075 0.06310 1.17441 0.81398 0.75639 0.56122 0.95437 0.81979 0.82683 0.08898 0.16083 0.15152 1.17432 0.81415 0.74620 0.52872 0.89931 0.86575 0.86988 0.09521 0.20497 0.19700 1.17461 0.81384 0.80063 0.24252 0.87789 0.78137 0.78679 0.06795 0.12798 0.12425 1.17448 0.81403 0.77592 0.30959 0.72383 0.89787 0.90023 -0.07803 0.04897 0.04476 1.17436 0.81420 0.74853 0.52160 0.90317 0.85717 0.86352 -0.02950 0.20706 0.20402 1.17445 0.81413 0.76074 0.51885 0.94069 0.82110 0.82920 0.11898 0.11282 0.10452 1.17436 0.81409 0.75133 0.55328 0.92455 0.84738 0.85148 0.07356 0.20694 0.20816 1.17436 0.81411 0.75338 0.53648 0.92451 0.84999 0.85140 0.00874 0.20696 0.20181 1.17442 0.81417 0.75713 0.51360 0.91432 0.84310 0.84592 0.00309 0.16889 0.16119 1.17442 0.81413 0.75576 0.53325 0.91504 0.84103 0.84517 0.00539 0.16218 0.16352 1.17441 0.81419 0.75474 0.52900 0.93865 0.83260 0.83530 0.14891 0.11347 0.10821 0.51306 0.22377 0.51466 0.26601 0.51543 0.25437 0.51584 0.25798 0.51222 0.23640 0.50650 0.18693 0.51567 0.25480 0.51549 0.25708 0.51556 0.25510 0.46933 0.15301 0.49587 0.20100 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 O O 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 -0.317774 -0.316233 -0.681580 0.075977 0.330694 -0.308315 -0.395510 0.202168 0.388356 -0.264113 -0.195485 -0.405139 -0.321744 -0.195827 -0.209905 -0.249482 0.263166 0.219336 0.230199 0.226178 0.251371 0.306567 0.229533 0.227427 0.229342 0.377660 0.303135 0.00000 -5.15731511e-01 4.98710312e-02 -4.20642394e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3109 0.1268 -0.1069 1.3213 -70.1372 -90.1749 -89.8125 -4.7977 3.9911 -10.0270 13.2376 -6.8000 -6.4377 -4.7977 3.9911 -10.0270 -12.8299 -9.3060 -3.5695 -7.7048 9.2942 -13.3826 -8.0172 -3.6213 -2.0440 8.9854 -4522.7016 -544.6931 -566.9565 5.6932 39.1811 53.6408 189.6812 22.6863 186.5403 -938.1406 -936.6730 -139.7181 -88.3713 30.2670 4.8409 0 -706.2936259 9.536E-9 1.425E-5 9.8418679,-5.0556277,-4.7862402,-3.5670045,2.9673076,-7.454827 C01 [X(C13H11N1O2)] -0.5157315 0.049871 -0.0420642 @ 0.000034529 -0.000001426 -0.000009619 0.000000965 -0.000006815 -0.000001845 0.000003755 -0.000000954 0.000005215 -0.000020036 0.000000565 -0.000000934 -0.000007028 -0.000002445 -0.000003302 0.000002167 0.000001601 0.000003886 0.000008900 -0.000000169 0.000002537 0.000010560 0.000008434 0.000011059 -0.000061809 0.000017614 -0.000049828 0.000000776 -0.000004415 0.000003844 -0.000001961 0.000001909 -0.000001838 0.000048355 -0.000013838 0.000017488 -0.000001532 -0.000008248 0.000018226 -0.000031008 -0.000001009 0.000023702 0.000031253 -0.000018964 0.000009044 0.000003891 0.000019822 -0.000026252 -0.000000331 0.000000983 -0.000000700 -0.000000909 0.000001240 0.000000823 -0.000002006 0.000000197 -0.000001819 -0.000000222 0.000000360 0.000000353 -0.000004048 0.000000066 0.000001132 -0.000005000 0.000001728 0.000003761 -0.000000377 -0.000003366 -0.000002145 -0.000007483 0.000005041 -0.000000489 -0.000001685 -0.000003706 0.000002450 -0.000003381 0.000004316 -0.000001937 0.000003663 0.000001478 -0.000002812 202.1445999999999 AuxInfo=1/0/N:16,14,15,10,11,12,13,6,7,9,4,5,8,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1/rA:27OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s3s4;s4;s5;s1s2s4;s1;s6;s7s10;s9;s9;s12;s13;s14s15;s6;s7;s10;s11;s12;s13;s14;s15;s16;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2132 CBGUSER 000066300 EM64L-G09RevD.01 31-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C13H11NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 202.1445999999999 0 1 AuxInfo=1/0/N:16,14,15,10,11,12,13,6,7,9,4,5,8,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1/rA:27OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s3s4;s4;s5;s1s2s4;s1;s6;s7s10;s9;s9;s12;s13;s14s15;s6;s7;s10;s11;s12;s13;s14;s15;s16;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12544.inp" -scrdir="/scratch/" chk=000066300-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 000066300 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 16 16 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 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000095 0.000031 0.031649 0.012162 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.110526e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 978.4961996838 182 428 182 56 56 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 27 27 27 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 0 202.1445999999999 AuxInfo=1/0/N:16,14,15,10,11,12,13,6,7,9,4,5,8,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1/rA:27OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s3s4;s4;s5;s1s2s4;s1;s6;s7s10;s9;s9;s12;s13;s14s15;s6;s7;s10;s11;s12;s13;s14;s15;s16;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.351147 0.000000 4.293418 2.674206 0.000000 2.383517 2.436636 2.469016 0.000000 3.729566 2.928352 1.379348 1.446903 0.000000 2.733870 3.709301 3.752306 1.426654 2.478980 0.000000 4.852235 4.355668 2.435007 2.470988 1.432063 2.821587 0.000000 1.408550 1.268859 2.898885 1.470201 2.520162 2.524416 3.817496 0.000000 1.426285 2.930397 5.359976 3.759488 5.020493 4.139042 6.227383 2.523435 0.000000 4.134396 4.900641 4.247011 2.468203 2.867844 1.401198 2.455172 3.814365 5.533817 0.000000 5.009703 5.149251 3.717844 2.840235 2.465979 2.434710 1.400477 4.310428 6.435711 1.423176 0.000000 2.365280 4.313176 6.612533 4.712272 6.091257 4.702049 7.155605 3.716172 1.414653 6.014828 7.123160 0.000000 2.533696 2.873665 5.540771 4.525057 5.550903 5.224554 6.896168 3.084538 1.415829 6.621763 7.342545 2.465388 0.000000 3.680169 5.323901 7.800755 6.059495 7.399957 6.110868 8.520379 4.944735 2.441041 7.422480 8.528919 1.409496 2.843689 0.000000 3.783811 4.249676 6.923838 5.914756 6.965585 6.516309 8.306040 4.490184 2.429848 7.917394 8.711611 2.818165 1.414780 2.441880 0.000000 4.239634 5.304845 7.941638 6.573671 7.783827 6.901923 9.035276 5.263736 2.820459 8.275776 9.245252 2.448816 2.464865 1.415384 1.412553 0.000000 2.331806 3.984182 4.627962 2.165056 3.458170 1.092806 3.914267 2.715805 3.590897 2.171232 3.433396 3.874166 4.851971 5.274664 6.020540 6.208628 0.000000 5.839688 5.031635 2.659510 3.463071 2.182698 3.918351 1.096767 4.698222 7.177222 3.449359 2.170236 8.174699 7.730347 9.519445 9.145083 9.958906 5.011031 0.000000 4.762866 5.854290 5.341052 3.459299 3.961934 2.171823 3.444634 4.694805 6.089598 1.094101 2.190573 6.342608 7.295178 7.722719 8.514968 8.713686 2.512059 4.350741 0.000000 6.075820 6.226030 4.593488 3.936403 3.453295 3.428486 2.160406 5.406590 7.501754 2.186434 1.096173 8.129595 8.434349 9.538780 9.798207 10.301484 4.342851 2.489445 2.522697 0.000000 2.520500 4.781397 6.781673 4.610711 6.050074 4.272017 6.941105 3.925701 2.167049 5.466244 6.699697 1.094230 3.445162 2.189452 3.912121 3.449708 3.296803 8.007513 5.631465 7.638610 0.000000 2.817088 2.194851 4.834462 4.297914 5.084135 5.258402 6.492475 2.834253 2.180785 6.612243 7.132578 3.451326 1.089484 3.933153 2.188147 3.455408 5.109986 7.219196 7.411565 8.227460 4.339460 0.000000 4.535057 6.353591 8.759268 6.872226 8.260164 6.741921 9.298851 5.871817 3.432110 7.977850 9.176580 2.169826 3.939077 1.095404 3.438124 2.183334 5.806678 10.330953 8.144016 10.140674 2.520340 5.028526 0.000000 4.687423 4.700349 7.334538 6.647672 7.561826 7.390512 8.950979 5.184597 3.420120 8.787820 9.481090 3.913927 2.166080 3.436676 1.095771 2.177504 6.982836 9.714381 9.449478 10.575806 5.007828 2.506641 4.347228 0.000000 5.334180 6.324986 8.981687 7.667454 8.865931 7.986113 10.127148 6.346177 3.915610 9.353715 10.338027 3.441820 3.454640 2.183004 2.180820 1.095156 7.267037 11.043795 9.763244 11.391716 4.359288 4.358904 2.519873 2.512270 0.000000 3.901435 1.882979 1.026100 2.645436 2.071875 4.059132 3.355104 2.507752 4.761368 4.827945 4.533574 6.099176 4.735927 7.184309 6.079765 7.182552 4.758708 3.680333 5.908358 5.484581 6.421102 3.935335 8.193256 6.410630 8.190361 0.000000 5.309250 3.612390 1.016674 3.388861 2.085631 4.562828 2.633005 3.915514 6.366727 4.829454 4.026930 7.628423 6.485560 8.807634 7.848242 8.910487 5.511776 2.417988 5.906450 4.725622 7.792015 5.716189 9.772758 8.192938 9.937223 1.782703 0.000000 C13H11NO2 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 0 202.1445999999999 AuxInfo=1/0/N:16,14,15,10,11,12,13,6,7,9,4,5,8,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1/rA:27OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s3s4;s4;s5;s1s2s4;s1;s6;s7s10;s9;s9;s12;s13;s14s15;s6;s7;s10;s11;s12;s13;s14;s15;s16;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4426383 0.2599192 0.2202407 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= 7021 NPrTT= 36415 LenC2= 6261 LenP2D= 20928. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 6.62D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 177 177 177 177 177 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -706.015254938005 -706.103024012908 -0.087769074903 -706.157370994612 -0.054346981704 -705.742066131517 0.415304863095 -706.260329971548 -0.518263840032 -706.289474289304 -0.029144317755 -706.293484306886 -0.004010017582 -706.293612654322 -0.000128347437 -706.293633041746 -0.000020387423 -706.293636262257 -0.000003220512 -706.293601488489 0.000034773768 -706.293601684215 -0.000000195726 -706.293601669493 0.000000014722 -706.293601784977 -0.000000115485 -706.293601789256 -0.000000004278 -706.293601789483 -0.000000000227 -706.293601789546 -0.000000000063 -706.293601789549 -0.000000000003 -706.293601790 18 7.027719497509e+02 -3.603400010206e+03 1.215838258982e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=141854507. IVT= 120824 IEndB= 120824 NGot= 4160749568 MDV= 4021959214 LenX= 4021959214 LenY= 4021925649 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= 16653 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 4160749112 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=141741822. 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 8.40D-15 1.19D-09 XBig12= 6.29D+02 1.61D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 8.40D-15 1.19D-09 XBig12= 1.21D+02 2.91D+00. 81 vectors produced by pass 2 Test12= 8.40D-15 1.19D-09 XBig12= 5.53D-01 7.32D-02. 81 vectors produced by pass 3 Test12= 8.40D-15 1.19D-09 XBig12= 2.74D-04 1.75D-03. 64 vectors produced by pass 4 Test12= 8.40D-15 1.19D-09 XBig12= 6.50D-08 2.68D-05. 13 vectors produced by pass 5 Test12= 8.40D-15 1.19D-09 XBig12= 4.64D-12 2.43D-07. 2 vectors produced by pass 6 Test12= 8.40D-15 1.19D-09 XBig12= 1.55D-15 4.56D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 403 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 164.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 261.086 -1.616 172.075 0.009 -0.064 59.631 446.421 -2.368 403.864 0.078 -0.101 86.518 (Enter /mnt/data/applications/G09/g09/l716.exe) PT947.800S 2017-05-31T00:13:46.000+02:00 -18.81587 -18.76373 -14.01029 -10.03590 -9.97376 -9.96685 -9.92247 -9.91613 -9.91169 -9.91132 -9.91018 -9.90990 -9.90890 -9.90717 -9.90561 -9.90152 -1.01352 -0.94048 -0.85007 -0.78114 -0.76794 -0.70969 -0.68128 -0.67655 -0.66645 -0.60543 -0.57250 -0.55589 -0.54559 -0.51626 -0.48538 -0.47855 -0.45762 -0.44855 -0.42858 -0.41405 -0.40929 -0.39984 -0.39271 -0.38654 -0.38007 -0.37605 -0.35336 -0.33874 -0.32967 -0.32848 -0.31676 -0.31156 -0.29906 -0.29102 -0.27985 -0.23616 -0.23196 -0.22954 -0.21173 -0.18362 -0.08512 -0.04056 -0.03464 -0.02465 0.00747 0.06025 0.07048 0.09919 0.10118 0.11014 0.11544 0.12680 0.13148 0.13750 0.14002 0.14604 0.14838 0.17054 0.17394 0.18377 0.19673 0.20831 0.21764 0.22146 0.23369 0.24832 0.25075 0.26155 0.26448 0.27620 0.28463 0.28600 0.29461 0.29980 0.32897 0.33374 0.33386 0.34285 0.34631 0.35094 0.35599 0.35993 0.36648 0.37273 0.37520 0.37978 0.38832 0.39186 0.39778 0.39802 0.41087 0.41250 0.41426 0.42583 0.42812 0.43700 0.44992 0.45583 0.47841 0.47862 0.47965 0.49564 0.50244 0.52285 0.56322 0.58539 0.59712 0.60760 0.61035 0.61811 0.62076 0.64131 0.65909 0.67932 0.70525 0.70760 0.71657 0.72270 0.77394 0.81624 0.81910 0.86699 0.88106 0.90289 0.91763 0.92453 0.94769 0.96375 0.97171 0.99876 1.01483 1.02211 1.04114 1.06852 1.08030 1.11916 1.13101 1.14689 1.16701 1.19099 1.20949 1.24832 1.29208 1.32867 1.34942 1.42598 1.47771 1.48510 1.69171 1.75136 22.25657 22.29805 22.49560 22.52658 22.55222 22.57346 22.58727 22.62633 22.66571 22.67099 22.69204 22.76378 22.77453 31.49777 41.52025 41.55471 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 O O 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 -0.317792 -0.316359 -0.681641 0.076206 0.330886 -0.308421 -0.395749 0.202386 0.388250 -0.264173 -0.195433 -0.405137 -0.321744 -0.195817 -0.209840 -0.249524 0.263186 0.219395 0.230228 0.226154 0.251340 0.306541 0.229511 0.227396 0.229378 0.377650 0.303124 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 O O N C C C C C C C C C C C C C -0.317792 -0.316359 -0.000866 0.076206 0.330886 -0.045235 -0.176354 0.202386 0.388250 -0.033945 0.030721 -0.153797 -0.015203 0.033694 0.017555 -0.020146 0.00000 5.17569319e-01 4.73637616e-02 4.67556171e-03 2.61085646e+02 -1.61636801e+00 1.72074942e+02 8.79189004e-03 -6.37771544e-02 5.96306784e+01 -10.6115 -3.2129 -0.0005 0.0004 0.0004 1.5967 7.9789 40.6557 88.1954 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 6.9148 40.6420 88.1944 89.9237 139.8746 215.2732 223.4872 256.6007 260.6724 367.0786 408.7663 424.3669 425.9278 441.7931 472.6583 501.0700 523.0157 555.0742 569.9160 608.8970 663.1764 667.6603 692.9355 723.1342 758.2682 760.2484 764.0656 776.1687 786.2270 842.0065 855.1650 855.2662 921.3943 962.7629 975.8560 984.3695 985.8036 993.9412 1010.7391 1021.0594 1031.2845 1057.2002 1079.7027 1152.3235 1155.8876 1169.6474 1175.8359 1194.0376 1253.8717 1284.6738 1307.9773 1332.0179 1382.8428 1403.9684 1439.8453 1446.8852 1467.8850 1486.0054 1540.8736 1577.1821 1591.1797 1606.9828 1621.9264 1635.7384 3121.0826 3131.1238 3141.9227 3142.1325 3158.7245 3160.5094 3171.9799 3184.5360 3217.2391 3419.6908 3649.9356 3.9920 5.6765 7.3584 5.1840 5.3563 6.1328 4.5032 4.9753 4.7309 9.1630 2.9429 2.8609 5.5450 3.8532 1.2257 3.0747 3.0853 6.9140 6.9951 6.4924 6.7830 4.8215 2.2552 1.2454 1.8147 8.6313 1.5300 1.8197 6.3835 1.2541 5.7786 1.5376 1.4037 1.3637 1.3580 1.3287 6.2698 1.3013 5.3265 2.0929 2.2458 1.7294 1.5030 1.6018 1.5931 1.0596 1.0587 1.5785 4.4787 1.8081 1.3541 1.9297 9.1745 6.1734 2.4598 2.7698 2.2360 2.5416 3.5220 6.9961 6.6417 5.6639 1.6079 6.7591 1.0865 1.0853 1.0902 1.0922 1.0948 1.0939 1.0999 1.0969 1.0941 1.0546 1.0957 0.0001 0.0055 0.0337 0.0247 0.0617 0.1675 0.1325 0.1930 0.1894 0.7275 0.2897 0.3035 0.5927 0.4431 0.1613 0.4548 0.4973 1.2551 1.3386 1.4182 1.7576 1.2663 0.6380 0.3837 0.6147 2.9393 0.5263 0.6459 2.3249 0.5238 2.4898 0.6626 0.7021 0.7447 0.7620 0.7586 3.5899 0.7574 3.2061 1.2856 1.4072 1.1388 1.0323 1.2532 1.2541 0.8541 0.8624 1.3259 4.1487 1.7581 1.3649 2.0173 10.3366 7.1696 3.0046 3.4164 2.8386 3.3067 4.9269 10.2535 9.9076 8.6177 2.4921 10.6553 6.2359 6.2689 6.3409 6.3532 6.4360 6.4381 6.5202 6.5539 6.6726 7.2664 8.6005 0.0297 2.2624 0.0964 0.7208 0.0518 0.8707 2.5301 1.3594 4.8225 9.3266 0.2937 18.6338 2.9568 3.2863 118.5776 8.4872 22.1096 1.6206 18.1268 1.3915 13.5493 9.6102 28.6371 106.3905 98.1382 2.6858 128.8012 0.0028 5.0188 0.0429 5.4291 1.8720 12.1420 2.2683 0.1204 0.0299 15.7971 2.2159 86.2266 7.1789 182.2448 48.8865 16.2383 118.4473 195.7332 4.1358 44.6453 197.9877 597.4978 1.9779 11.8890 10.9912 18.5775 11.3609 13.6732 1.3258 172.8995 24.8199 205.4327 133.1564 26.5977 34.2915 96.3687 192.1707 7.8420 0.6596 16.0645 24.4069 32.8621 17.3724 14.0199 10.9092 5.4660 100.2371 64.6785 8 8 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 0.00 0.00 0.00 0.00 0.00 0.10 0.00 0.00 0.14 0.00 0.00 0.00 0.00 0.00 0.05 0.00 0.00 -0.09 0.00 0.00 0.01 0.00 0.00 0.04 0.00 0.00 0.00 0.00 0.00 -0.14 0.00 0.00 -0.08 0.00 0.00 0.21 0.00 0.00 -0.23 0.00 0.00 0.20 0.00 0.00 -0.24 0.00 0.00 -0.03 0.00 0.00 -0.13 0.00 0.00 0.05 0.00 0.00 -0.21 0.00 0.00 -0.11 0.00 0.00 0.38 0.00 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