Gaussian 09 GINC-KIMIK2070 CBGUSER 000256203 EM64L-G09RevD.01 24-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 230.16129999999987 0 1 AuxInfo=1/0/N:17,15,12,10,18,11,14,7,13,9,8,16,6,3,5,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.2,16.2,18.1/rA:29O1NNN2N2NC3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;s2;s2s3;s4s8;s7;s2s4;s7;s6s10;s13;s12s14;s1s5s9;s14;s3s5;s10;s11;s12;s3;s15;s17;s17;s17;s18;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1198.inp" -scrdir="/scratch/" chk=000256203.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000256203 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 16 14 14 14 14 14 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 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 2 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 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 1 2 2 2 3 3 3 4 4 5 5 6 6 6 7 7 8 9 10 10 11 12 12 13 14 14 15 17 17 17 18 16 7 8 11 8 18 22 9 11 16 18 13 28 29 10 12 9 16 13 19 20 15 21 14 15 17 23 24 25 26 27 1.2005 1.4378 1.4018 1.4443 1.3946 1.4339 1.0141 1.3977 1.3337 1.4615 1.2939 1.4051 1.0082 1.0092 1.4011 1.3984 1.4193 1.4711 1.4089 1.088 1.08 1.402 1.0866 1.4289 1.3932 1.4932 1.0923 1.0986 1.0994 1.1012 1.1021 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 8 8 8 18 9 16 13 13 28 2 2 10 2 2 3 4 4 8 7 7 13 2 2 4 7 7 15 6 6 10 13 13 15 12 12 14 1 1 5 14 14 14 24 24 25 3 3 5 2 2 2 3 3 3 4 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 17 17 17 17 17 17 18 18 18 8 11 11 18 22 22 11 18 28 29 29 10 12 12 3 9 9 8 16 16 13 19 19 4 20 20 15 21 21 10 14 14 15 17 17 14 23 23 5 9 9 24 25 26 25 26 26 5 27 27 127.6402 127.1542 105.2054 115.0233 121.3544 123.5494 106.8152 124.8887 117.9551 117.4701 113.2847 118.5055 119.8661 121.6282 130.4122 106.895 122.6813 109.6337 129.1618 121.2035 119.1481 120.4205 120.4306 111.4499 121.2309 127.3102 118.6094 121.4412 119.8899 118.9383 120.9581 120.0041 118.7985 120.8721 120.325 121.8002 118.6189 119.5793 119.2167 128.7742 112.0089 111.9422 112.3226 111.3119 106.516 108.1258 106.3036 124.1888 114.0637 121.7463 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 11 11 7 7 11 11 7 7 8 8 18 18 22 22 8 8 22 22 11 11 9 9 18 18 16 16 28 28 29 29 2 2 12 12 2 2 10 10 2 2 3 3 4 4 8 8 7 7 19 19 7 7 21 21 6 6 10 10 13 13 17 17 13 13 13 15 15 15 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 7 7 7 7 8 8 8 8 11 11 11 11 8 8 8 8 18 18 18 18 9 9 11 11 16 16 18 18 13 13 13 13 10 10 10 10 12 12 12 12 9 9 9 9 16 16 16 16 13 13 13 13 15 15 15 15 14 14 14 14 15 15 15 15 17 17 17 17 17 17 10 12 10 12 3 9 3 9 4 20 4 20 2 9 2 9 5 27 5 27 8 16 2 20 1 9 3 27 10 14 10 14 13 19 13 19 15 21 15 21 4 16 4 16 1 5 1 5 6 14 6 14 14 23 14 23 15 17 15 17 12 23 12 23 24 25 26 24 25 26 -135.6807 44.2176 44.5314 -135.5704 1.3129 -179.9187 -178.8623 -0.0938 179.7455 0.759 -0.0805 -179.067 178.5506 -0.0493 1.5486 -177.0514 0.6478 -179.7543 177.5759 -2.8262 -0.2807 179.3703 0.2219 179.1324 -179.8997 -0.0239 -0.6188 179.813 160.6433 -22.9833 19.3549 -164.2717 -179.3853 0.2826 0.7184 -179.6137 -179.8704 2.9415 0.0245 -177.1635 0.2319 -179.4517 179.1179 -0.5658 0.8354 -179.0256 -179.5488 0.5901 175.1215 -1.2874 -4.5464 179.0448 -0.1962 -179.7428 177.0367 -2.5099 -175.2151 4.0186 1.12 -179.6463 -0.3729 179.1695 -179.6109 -0.0686 61.86 -178.3567 -59.2835 -118.9179 0.8654 119.9386 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 161 174 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 29 29 29 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8515 NPrTT= 44367 LenC2= 7520 LenP2D= 25048. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 4.62D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 161 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00659 0.00753 0.01156 0.01192 0.01216 0.01326 0.01481 0.01508 0.01593 0.01663 0.01694 0.01781 0.01831 0.01859 0.01869 0.02021 0.02068 0.02101 0.02118 0.02127 0.02159 0.03340 0.05021 0.05797 0.07132 0.07215 0.14975 0.15853 0.15934 0.15983 0.15993 0.15997 0.15999 0.16002 0.16007 0.16071 0.16096 0.21807 0.22440 0.22488 0.23514 0.24511 0.24565 0.24791 0.24965 0.24984 0.25007 0.25087 0.25523 0.27096 0.33264 0.33397 0.33554 0.33768 0.33877 0.34274 0.34565 0.34696 0.35089 0.35314 0.36048 0.36418 0.38504 0.39570 0.39730 0.40055 0.41338 0.42809 0.43878 0.44384 0.45195 0.45389 0.45454 0.45697 0.46169 0.46325 0.46876 0.52873 0.56235 0.62414 0.98777 RFO step: Lambda=-4.24170722D-07. 1 2 0.00099203 0.00000069 0.00000174 0.00000168 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 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 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 2.37336 2.71992 2.62779 2.68599 2.61326 2.65881 1.93324 2.66534 2.52572 2.76666 2.48013 2.63123 1.91833 1.92013 2.66290 2.67432 2.66381 2.78272 2.68798 2.07100 2.05451 2.67199 2.06871 2.71507 2.66503 2.86495 2.07163 2.09569 2.08286 2.09554 2.07370 2.21912 2.23092 1.83308 2.01650 2.13534 2.13121 1.84082 2.13269 2.11397 2.10844 2.06077 2.07825 2.09192 2.11302 2.25823 1.87881 2.14536 1.90617 2.27342 2.10345 2.09626 2.08800 2.09868 1.96586 2.11474 2.20176 2.06426 2.10814 2.10845 2.09564 2.09839 2.08909 2.06660 2.09612 2.12045 2.13691 2.07694 2.06913 2.10168 2.20367 1.97783 1.95249 1.93909 1.95120 1.87129 1.87468 1.87078 2.19040 1.99981 2.09296 -2.28341 0.85944 0.84444 -2.29588 0.03105 3.13019 -3.09931 -0.00017 -3.13463 0.04790 -0.00437 -3.10503 3.10294 0.00955 -0.02104 -3.11443 0.00471 -3.14010 3.12873 -0.01608 -0.00685 3.11652 0.00694 3.10515 -3.13817 0.00019 -0.00942 3.13555 3.12808 -0.00103 -0.01772 3.13636 -3.12847 0.03637 0.01184 -3.10650 -3.13672 0.07765 0.00616 -3.06265 0.00433 -3.12113 3.10683 -0.01862 0.02954 -3.10860 -3.13202 0.01303 3.13130 -0.02271 -0.03369 3.09549 -0.01359 -3.13294 3.05520 -0.06414 -3.13863 -0.00261 0.01541 -3.13176 0.00281 3.12225 -3.13312 -0.01368 1.05521 -3.13732 -1.04817 -2.09214 -0.00148 2.08767 0.00026 -0.00004 0.00003 -0.00002 -0.00002 0.00000 -0.00002 0.00011 0.00002 0.00004 0.00006 -0.00012 -0.00009 -0.00007 -0.00001 0.00001 -0.00001 -0.00008 -0.00002 0.00000 0.00000 -0.00006 -0.00001 0.00007 -0.00002 -0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00001 -0.00002 -0.00002 0.00004 0.00002 0.00002 -0.00003 0.00001 -0.00007 -0.00002 -0.00001 0.00002 0.00002 -0.00004 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00003 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00005 -0.00003 0.00001 0.00002 -0.00003 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00006 0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00002 0.00000 0.00001 -0.00002 -0.00003 -0.00002 0.00001 0.00002 -0.00001 -0.00005 -0.00004 -0.00008 0.00004 0.00000 0.00007 0.00003 -0.00005 0.00000 -0.00003 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00002 0.00001 -0.00003 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00007 0.00004 0.00003 0.00000 -0.00003 -0.00004 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00018 0.00002 0.00002 -0.00004 0.00008 -0.00017 -0.00003 0.00009 0.00005 -0.00027 0.00024 -0.00002 -0.00004 -0.00004 -0.00005 -0.00004 -0.00002 -0.00008 -0.00001 -0.00002 -0.00002 -0.00006 -0.00003 0.00001 -0.00007 -0.00005 -0.00001 -0.00003 -0.00002 -0.00005 -0.00002 -0.00005 0.00008 -0.00003 0.00006 -0.00005 -0.00001 -0.00006 -0.00020 0.00000 0.00001 -0.00006 0.00001 -0.00007 0.00006 0.00004 0.00003 -0.00009 0.00000 0.00007 -0.00007 0.00000 0.00002 -0.00001 0.00006 0.00012 -0.00015 -0.00003 -0.00002 0.00005 0.00000 0.00009 -0.00008 0.00008 -0.00001 -0.00007 -0.00002 0.00001 0.00000 -0.00008 -0.00017 0.00024 0.00006 0.00002 -0.00008 -0.00009 0.00006 0.00004 0.00005 0.00020 -0.00024 -0.00012 -0.00026 0.00027 0.00013 -0.00034 -0.00077 -0.00067 -0.00110 0.00094 0.00013 0.00126 0.00046 -0.00051 -0.00002 -0.00065 -0.00016 0.00005 -0.00004 0.00019 0.00010 0.00014 0.00042 -0.00087 -0.00001 0.00004 0.00000 -0.00004 0.00005 -0.00036 -0.00055 -0.00177 -0.00195 0.00004 0.00004 0.00018 0.00018 -0.00001 0.00004 -0.00016 -0.00011 0.00063 0.00038 0.00024 -0.00001 -0.00033 -0.00029 -0.00002 0.00002 -0.00027 -0.00008 -0.00026 -0.00008 0.00003 0.00006 -0.00002 0.00000 0.00015 0.00010 -0.00004 -0.00008 0.00006 0.00004 0.00011 0.00008 0.00064 0.00057 0.00058 0.00059 0.00053 0.00054 0.00010 -0.00012 0.00006 -0.00003 -0.00014 0.00019 0.00002 0.00015 -0.00003 0.00048 -0.00020 -0.00023 -0.00011 -0.00008 0.00006 0.00011 -0.00003 -0.00009 0.00000 0.00004 0.00006 -0.00001 0.00004 0.00014 0.00008 0.00010 0.00003 0.00007 -0.00002 0.00004 0.00003 0.00004 -0.00021 0.00017 0.00001 0.00019 -0.00021 0.00015 -0.00002 -0.00011 -0.00008 0.00020 0.00004 0.00002 -0.00007 -0.00003 -0.00006 0.00006 -0.00008 0.00004 0.00005 0.00005 -0.00005 0.00000 -0.00019 -0.00003 0.00021 0.00003 0.00000 -0.00003 -0.00003 0.00001 0.00002 -0.00008 0.00007 0.00001 0.00005 -0.00001 -0.00004 -0.00006 0.00015 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0.00009 -0.00022 -0.00009 -0.00006 0.00016 0.00005 -0.00004 -0.00001 0.00001 -0.00003 -0.00003 -0.00008 0.00012 -0.00001 0.00005 -0.00004 -0.00001 -0.00013 0.00009 0.00007 0.00000 -0.00002 0.00003 -0.00003 0.00010 -0.00007 0.00000 0.00006 -0.00006 0.00003 0.00000 -0.00003 -0.00014 -0.00002 0.00015 -0.00003 -0.00008 -0.00008 0.00000 0.00003 0.00018 0.00004 0.00001 -0.00005 -0.00083 -0.00055 0.00038 0.00066 -0.00017 -0.00141 -0.00116 -0.00240 0.00088 0.00018 0.00188 0.00117 -0.00151 -0.00010 -0.00075 0.00066 0.00006 0.00050 -0.00069 -0.00025 -0.00102 0.00032 -0.00054 0.00021 -0.00016 -0.00040 0.00021 -0.00026 -0.00082 -0.00078 0.00165 0.00168 0.00015 0.00013 -0.00014 -0.00016 -0.00004 -0.00009 0.00024 0.00020 0.00220 0.00101 0.00106 -0.00013 -0.00136 -0.00111 0.00010 0.00036 -0.00001 -0.00004 0.00001 -0.00002 -0.00018 -0.00008 -0.00014 -0.00004 0.00008 -0.00016 0.00011 -0.00013 0.00000 -0.00009 0.00024 0.00015 -0.00066 -0.00074 -0.00062 -0.00090 -0.00098 -0.00086 2.37364 2.71982 2.62787 2.68592 2.61320 2.65882 1.93323 2.66557 2.52575 2.76687 2.48018 2.63099 1.91818 1.92001 2.66291 2.67439 2.66375 2.78254 2.68797 2.07102 2.05454 2.67191 2.06871 2.71521 2.66505 2.86500 2.07166 2.09574 2.08282 2.09553 2.07371 2.21911 2.23080 1.83323 2.01657 2.13548 2.13099 1.84092 2.13247 2.11387 2.10838 2.06093 2.07830 2.09187 2.11301 2.25825 1.87877 2.14533 1.90609 2.27354 2.10344 2.09631 2.08796 2.09868 1.96573 2.11483 2.20183 2.06426 2.10812 2.10848 2.09561 2.09849 2.08902 2.06660 2.09619 2.12038 2.13694 2.07694 2.06910 2.10154 2.20366 1.97798 1.95245 1.93901 1.95112 1.87129 1.87471 1.87096 2.19044 1.99983 2.09292 -2.28424 0.85890 0.84482 -2.29522 0.03088 3.12878 -3.10046 -0.00257 -3.13374 0.04807 -0.00249 -3.10386 3.10144 0.00945 -0.02178 -3.11377 0.00477 -3.13960 3.12804 -0.01633 -0.00787 3.11685 0.00639 3.10536 -3.13833 -0.00021 -0.00921 3.13529 3.12726 -0.00181 -0.01607 3.13804 -3.12832 0.03650 0.01171 -3.10666 -3.13677 0.07757 0.00640 -3.06245 0.00653 -3.12011 3.10789 -0.01875 0.02818 -3.10970 -3.13191 0.01339 3.13129 -0.02276 -0.03368 3.09546 -0.01377 -3.13302 3.05507 -0.06418 -3.13855 -0.00277 0.01551 -3.13189 0.00282 3.12216 -3.13288 -0.01354 1.05455 -3.13806 -1.04879 -2.09304 -0.00246 2.08680 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000264 0.000036 0.005849 0.000992 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.054404e-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 1 2 2 2 3 3 3 4 4 5 5 6 6 6 7 7 8 9 10 10 11 12 12 13 14 14 15 17 17 17 18 16 7 8 11 8 18 22 9 11 16 18 13 28 29 10 12 9 16 13 19 20 15 21 14 15 17 23 24 25 26 27 1.2559 1.4393 1.3906 1.4214 1.3829 1.407 1.023 1.4104 1.3366 1.4641 1.3124 1.3924 1.0151 1.0161 1.4091 1.4152 1.4096 1.4725 1.4224 1.0959 1.0872 1.414 1.0947 1.4368 1.4103 1.5161 1.0963 1.109 1.1022 1.1089 1.0974 -DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 7 7 8 8 8 18 9 16 13 13 28 2 2 10 2 2 3 4 4 8 7 7 13 2 2 4 7 7 15 6 6 10 13 13 15 12 12 14 1 1 5 14 14 14 24 24 25 3 3 5 2 2 2 3 3 3 4 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 17 17 17 17 17 17 18 18 18 8 11 11 18 22 22 11 18 28 29 29 10 12 12 3 9 9 8 16 16 13 19 19 4 20 20 15 21 21 10 14 14 15 17 17 14 23 23 5 9 9 24 25 26 25 26 26 5 27 27 127.146 127.8225 105.028 115.537 122.3457 122.1093 105.4714 122.1942 121.1214 120.8045 118.0737 119.0749 119.858 121.067 129.3872 107.6477 122.9198 109.2157 130.2575 120.5188 120.107 119.6338 120.2457 112.6356 121.1658 126.1517 118.2734 120.7875 120.8053 120.0712 120.2291 119.6958 118.4075 120.099 121.4927 122.4358 118.9997 118.5526 120.4174 126.2611 113.3213 111.8694 111.1016 111.7955 107.2171 107.4114 107.1879 125.5008 114.5809 119.918 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 8 8 11 11 7 7 11 11 7 7 8 8 18 18 22 22 8 8 22 22 11 11 9 9 18 18 16 16 28 28 29 29 2 2 12 12 2 2 10 10 2 2 3 3 4 4 8 8 7 7 19 19 7 7 21 21 6 6 10 10 13 13 17 17 13 13 13 15 15 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 7 7 7 7 8 8 8 8 11 11 11 11 8 8 8 8 18 18 18 18 9 9 11 11 16 16 18 18 13 13 13 13 10 10 10 10 12 12 12 12 9 9 9 9 16 16 16 16 13 13 13 13 15 15 15 15 14 14 14 14 15 15 15 15 17 17 17 17 17 10 12 10 12 3 9 3 9 4 20 4 20 2 9 2 9 5 27 5 27 8 16 2 20 1 9 3 27 10 14 10 14 13 19 13 19 15 21 15 21 4 16 4 16 1 5 1 5 6 14 6 14 14 23 14 23 15 17 15 17 12 23 12 23 24 25 26 24 25 -130.83 49.2425 48.3831 -131.5445 1.7792 179.3466 -177.5772 -0.0097 -179.601 2.7442 -0.2505 -177.9053 177.7855 0.5472 -1.2053 -178.4436 0.2697 -179.9146 179.2631 -0.9211 -0.3925 178.5637 0.3974 177.912 -179.8039 0.0112 -0.5395 179.6539 179.2258 -0.0587 -1.0152 179.7003 -179.2481 2.0841 0.6785 -177.9893 -179.721 4.4491 0.3529 -175.4769 0.248 -178.8274 178.0084 -1.067 1.6927 -178.1095 -179.4514 0.7464 179.4103 -1.3013 -1.9301 177.3583 -0.7789 -179.5041 175.0502 -3.675 -179.8301 -0.1496 0.8827 -179.4368 0.1611 178.8919 -179.5146 -0.7839 60.4589 -179.7551 -60.0559 -119.8707 -0.0847 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-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 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 0 230.16129999999987 AuxInfo=1/0/N:17,15,12,10,18,11,14,7,13,9,8,16,6,3,5,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.2,16.2,18.1/rA:29O1NNN2N2NC3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;s2;s2s3;s4s8;s7;s2s4;s7;s6s10;s13;s12s14;s1s5s9;s14;s3s5;s10;s11;s12;s3;s15;s17;s17;s17;s18;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.678057 0.000000 4.131613 2.538668 0.000000 3.109088 2.296437 3.630587 0.000000 2.299997 4.141110 2.411520 3.790175 0.000000 9.372116 4.862229 6.628728 6.635952 8.721815 0.000000 6.076342 1.437781 3.184993 3.679831 5.259654 3.699684 0.000000 3.656848 1.401800 1.394636 2.302390 2.757706 6.073388 2.548326 0.000000 2.411859 2.266220 2.469191 1.397710 2.431355 7.020887 3.671684 1.419268 0.000000 7.001554 2.439905 4.371104 4.351223 6.368491 2.423865 1.401112 3.671572 4.621724 0.000000 4.353941 1.444310 3.638308 1.333700 4.563816 5.362789 2.581012 2.261220 2.193372 3.113418 0.000000 6.708914 2.454628 3.260811 4.675612 5.540979 4.223718 1.398403 3.116847 4.406942 2.444095 3.718635 0.000000 8.351099 3.729921 5.363448 5.738916 7.544155 1.405074 2.423065 4.888488 5.957866 1.408937 4.479178 2.821014 0.000000 8.843537 4.243853 5.415769 6.447213 7.756454 2.466096 2.806092 5.221850 6.456916 2.457723 5.241468 2.442368 1.428915 0.000000 8.097984 3.728108 4.493984 5.978967 6.850345 3.720593 2.408033 4.475798 5.782708 2.804726 4.909287 1.401980 2.429173 1.393213 0.000000 1.200475 3.668691 2.935691 2.591247 1.461518 8.404189 5.013566 2.518270 1.471064 6.011790 3.633305 5.579657 7.319737 7.737475 6.959479 0.000000 10.323807 5.737000 6.777042 7.931499 9.156354 2.920201 4.299225 6.687818 7.944473 3.829720 6.706793 3.805380 2.541863 1.493193 2.504278 9.206017 0.000000 3.495589 3.750676 1.433878 4.150366 1.293945 8.016397 4.589273 2.385946 2.769484 5.747425 4.565704 4.657090 6.779111 6.833540 5.873389 2.444117 8.168026 0.000000 6.834596 2.658164 4.778411 4.072686 6.495818 2.657284 2.165779 3.886468 4.563915 1.087998 2.881746 3.426847 2.172941 3.447590 3.892687 5.957986 4.711679 6.048543 0.000000 5.274418 2.206765 4.630476 2.165902 5.640028 4.954002 2.881254 3.287350 3.248205 3.010010 1.079958 4.078280 4.274097 5.182413 5.074504 4.656517 6.570967 5.629594 2.608964 0.000000 6.322452 2.700731 2.851403 4.679698 5.017187 5.308120 2.172865 2.941115 4.198206 3.432420 3.959558 1.086571 3.906642 3.418634 2.159736 5.193125 4.663277 4.111850 4.329242 4.492014 0.000000 5.144571 2.838333 1.014101 4.409737 3.327711 6.217894 3.001289 2.108368 3.387059 4.148123 4.158226 2.767221 4.918161 4.778937 3.814871 3.949184 6.048392 2.166019 4.732214 5.041020 2.403414 0.000000 8.723033 4.601965 4.978051 6.813981 7.314882 4.612034 3.393137 5.171399 6.501650 3.896902 5.820631 2.150699 3.423036 2.153231 1.092253 7.570768 2.707603 6.260647 4.984836 6.035900 2.467033 4.207616 0.000000 10.753604 6.236621 7.141325 8.433701 9.519276 2.967105 4.823894 7.128925 8.401687 4.205520 7.233175 4.458391 2.883938 2.159291 3.235281 9.626811 1.098610 8.498635 4.976127 7.124469 5.347335 6.370851 3.465603 0.000000 10.698863 6.232402 6.986641 8.470143 9.384292 4.005951 4.819089 7.054951 8.365192 4.621894 7.299147 4.021820 3.467367 2.164552 2.620834 9.554413 1.099382 8.327531 5.590878 7.249978 4.682841 6.185499 2.355657 1.761333 0.000000 10.882915 6.222688 7.555717 8.298934 9.888045 2.874472 4.810948 7.308225 8.477194 4.188031 7.014998 4.452862 2.858423 2.153520 3.236358 9.809155 1.101247 8.972533 4.957675 6.715525 5.329002 6.904456 3.472892 1.781141 1.761003 0.000000 4.394752 4.648380 2.135238 5.246325 2.095104 8.582373 5.281462 3.357005 3.870373 6.433377 5.593528 5.133309 7.325481 7.223144 6.205762 3.450421 8.453321 1.102067 6.827241 6.640458 4.523640 2.449426 6.443772 8.725730 8.507602 9.337337 0.000000 10.264871 5.733726 7.309087 7.596625 9.485662 1.008227 4.488126 6.884713 7.908363 3.307010 6.330184 4.800928 2.078204 2.666805 4.042146 9.263173 2.583742 8.698086 3.623220 5.952500 5.873376 6.794347 4.774463 2.366600 3.672895 2.470798 9.176135 0.000000 9.215645 4.936674 6.794924 6.469162 8.728921 1.009170 3.989491 6.138280 6.947793 2.598685 5.253114 4.775945 2.073843 3.347351 4.496828 8.316540 3.901219 8.124336 2.408740 4.790856 5.848841 6.489289 5.458282 3.833050 4.987188 3.865468 8.749014 1.685040 0.000000 1.1751054 0.2102822 0.1865712 -13.99110 -10.00409 -9.99394 -9.99121 -9.97795 -9.97674 -9.97120 -9.93706 -9.93501 -9.92869 -9.92844 -9.92502 -9.91562 -0.97137 -0.95905 -0.91442 -0.87531 -0.85010 -0.82314 -0.79141 -0.73394 -0.70984 -0.69830 -0.65712 -0.61182 -0.60445 -0.59444 -0.57567 -0.57033 -0.53885 -0.50706 -0.49916 -0.47963 -0.46508 -0.45746 -0.44051 -0.42867 -0.42213 -0.41557 -0.41323 -0.40746 -0.40311 -0.38051 -0.36836 -0.35440 -0.34745 -0.34519 -0.34034 -0.33913 -0.30812 -0.27437 -0.26638 -0.23635 -0.22701 -0.21768 -0.20439 -0.20237 -0.19105 -0.07057 -0.06231 -0.05401 -0.03107 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13245 0.85920 0.97696 0.83067 1.13996 1.24549 1.02209 0.23951 0.36323 0.34515 1.15921 0.83096 0.82644 0.74488 0.97296 0.98999 1.11745 0.09480 0.15232 0.40621 1.15914 0.83114 0.82770 0.72404 0.99499 0.98557 1.13922 0.14543 0.14885 0.42154 1.15983 0.83024 0.89295 0.76615 0.99410 1.04011 0.86947 0.01339 0.19660 0.25870 1.15974 0.83036 0.88904 0.70950 1.11210 0.95781 0.86742 0.18502 0.02100 0.27426 1.15913 0.83124 0.82276 0.78070 0.98625 1.01612 1.13314 0.20342 0.25377 0.45979 1.17434 0.81407 0.76253 0.32028 0.80648 0.92926 0.85801 -0.12198 -0.12006 0.06938 1.17427 0.81415 0.76090 0.23348 0.87900 0.84701 0.86114 -0.00610 -0.01630 0.17837 1.17426 0.81402 0.75439 0.43249 0.91529 0.83742 0.86976 -0.01862 0.12055 0.23133 1.17424 0.81405 0.74174 0.55621 0.90768 0.91454 0.84341 0.13449 0.23898 0.24153 1.17442 0.81418 0.77862 0.44768 0.88794 0.82980 0.84615 0.12570 0.12132 0.21848 1.17427 0.81409 0.74411 0.53670 0.93004 0.89540 0.83353 0.16569 0.15747 0.23361 1.17441 0.81393 0.76415 0.37112 0.89281 0.87287 0.80203 -0.05065 -0.08470 0.16589 1.17430 0.81401 0.75261 0.35459 0.90810 0.88466 0.82339 -0.08164 -0.13609 0.13558 1.17438 0.81400 0.75328 0.54490 0.91907 0.90921 0.79581 0.08795 0.19176 0.21367 1.17445 0.81400 0.79088 0.24138 0.91237 0.84464 0.77344 0.14494 0.10162 0.16324 1.17415 0.81431 0.72184 0.73196 0.89012 0.93507 0.92803 0.15189 0.27145 0.22763 1.17448 0.81426 0.78163 0.43082 0.80964 0.94907 0.79329 0.15768 0.12593 0.19123 0.51552 0.22825 0.51322 0.20877 0.51755 0.21282 0.49080 0.17957 0.51788 0.24033 0.51172 0.26168 0.51191 0.24305 0.50875 0.24858 0.50990 0.25511 0.50322 0.18501 0.50274 0.19595 13.4845 -3.2808 2.2550 14.0599 -132.0581 -94.8841 -102.7614 11.9201 6.3045 5.2524 -22.1569 15.0172 7.1398 11.9201 6.3045 5.2524 357.2735 -19.2953 11.2211 24.5213 -21.0905 37.7293 -1.6685 4.4428 15.4685 17.0622 -6758.2367 -981.4687 -284.9487 85.9989 234.1954 100.2905 31.4363 40.0618 28.3046 -1223.3559 -1015.1827 -201.1071 125.9697 3.2451 30.4444 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 0 230.16129999999987 AuxInfo=1/0/N:17,15,12,10,18,11,14,7,13,9,8,16,6,3,5,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.2,16.2,18.1/rA:29O1NNN2N2NC3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;s2;s2s3;s4s8;s7;s2s4;s7;s6s10;s13;s12s14;s1s5s9;s14;s3s5;s10;s11;s12;s3;s15;s17;s17;s17;s18;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.696026 0.000000 4.165219 2.507291 0.000000 3.127647 2.295421 3.619982 0.000000 2.362773 4.146750 2.417999 3.826451 0.000000 9.389538 4.893786 6.521535 6.698137 8.657437 0.000000 6.093040 1.439318 3.138381 3.682751 5.248486 3.723896 0.000000 3.681253 1.390564 1.382879 2.298936 2.771091 6.050421 2.534259 0.000000 2.435874 2.260357 2.453200 1.410438 2.453331 7.028739 3.663728 1.409625 0.000000 7.017319 2.455312 4.290032 4.381785 6.333666 2.438613 1.409146 3.648895 4.620436 0.000000 4.368655 1.421366 3.593095 1.336555 4.572185 5.439734 2.569232 2.231351 2.186655 3.148790 0.000000 6.749417 2.470337 3.277352 4.681124 5.566047 4.245404 1.415191 3.140112 4.417630 2.458993 3.699712 0.000000 8.383883 3.762496 5.305406 5.781895 7.522992 1.392390 2.453534 4.888229 5.973301 1.422415 4.522866 2.853045 0.000000 8.892971 4.280599 5.397339 6.486058 7.761833 2.453031 2.841312 5.242632 6.482193 2.472317 5.269289 2.475317 1.436751 0.000000 8.144653 3.750491 4.502171 5.996077 6.869857 3.722827 2.428521 4.499328 5.799517 2.812400 4.905845 1.413955 2.445614 1.410275 0.000000 1.255926 3.657536 2.911043 2.615736 1.464054 8.377850 4.993826 2.502730 1.472550 5.989743 3.634139 5.582050 7.312418 7.744459 6.964511 0.000000 10.396685 5.796643 6.785895 7.992347 9.182979 2.900099 4.357371 6.733501 7.993035 3.861116 6.756735 3.866014 2.558795 1.516065 2.553653 9.235399 0.000000 3.556358 3.706862 1.406980 4.146837 1.312430 7.872453 4.522349 2.359977 2.756874 5.644174 4.521405 4.640959 6.690328 6.780686 5.847447 2.431750 8.138466 0.000000 6.828573 2.668301 4.661790 4.110939 6.428659 2.684827 2.171160 3.840513 4.549582 1.095926 2.945642 3.445923 2.189691 3.468475 3.907841 5.916896 4.745421 5.909390 0.000000 5.290797 2.191283 4.590774 2.163982 5.655891 5.086612 2.874484 3.265454 3.247392 3.076794 1.087197 4.046081 4.340903 5.213597 5.060654 4.665901 6.622850 5.590719 2.743471 0.000000 6.371612 2.710942 2.950397 4.664273 5.087483 5.337725 2.187950 2.992234 4.212586 3.450959 3.911465 1.094713 3.945652 3.462527 2.187023 5.211321 4.739104 4.170234 4.349507 4.416015 0.000000 5.187290 2.820555 1.023029 4.412309 3.332255 6.088359 2.955041 2.114893 3.385541 4.058639 4.124281 2.784179 4.845789 4.746110 3.815389 3.933711 6.042950 2.134560 4.612130 5.009426 2.528365 0.000000 8.791603 4.634562 5.031534 6.837190 7.367477 4.607849 3.421250 5.219364 6.535323 3.908618 5.817580 2.168873 3.436619 2.160684 1.096260 7.597869 2.746149 6.279824 5.004094 6.012224 2.506863 4.258822 0.000000 10.809619 6.293439 7.126779 8.492875 9.516879 2.902389 4.879908 7.162462 8.439179 4.229407 7.286079 4.525468 2.891992 2.186519 3.293177 9.636593 1.108992 8.438760 4.992550 7.190841 5.436651 6.342252 3.522814 0.000000 10.769937 6.282381 7.005939 8.519422 9.414361 3.987210 4.866076 7.099208 8.407735 4.643580 7.332767 4.068140 3.477594 2.171750 2.655321 9.580470 1.102200 8.308402 5.617337 7.278823 4.748605 6.191437 2.383971 1.779975 0.000000 10.969298 6.290067 7.577070 8.368377 9.934325 2.898061 4.877358 7.363877 8.538226 4.231445 7.074850 4.519330 2.888109 2.185537 3.290844 9.856176 1.108912 8.960361 5.008533 6.773513 5.404063 6.911948 3.513130 1.787603 1.779577 0.000000 4.449616 4.600105 2.113830 5.238036 2.088848 8.394790 5.204408 3.330579 3.853311 6.306893 5.542918 5.112375 7.208698 7.148249 6.169391 3.429987 8.399772 1.097353 6.660064 6.594136 4.595470 2.410859 6.460957 8.634447 8.469846 9.303347 0.000000 10.352071 5.807647 7.312824 7.680613 9.523974 1.015138 4.552663 6.938607 7.975725 3.365362 6.409666 4.852230 2.104843 2.666537 4.063193 9.312887 2.535073 8.670734 3.697513 6.044035 5.930121 6.787238 4.777075 2.360011 3.627852 2.357641 9.119994 0.000000 9.276695 5.001891 6.774514 6.542170 8.745151 1.016087 4.050533 6.173752 6.998874 2.649867 5.332769 4.841328 2.102436 3.379112 4.544131 8.347712 3.915324 8.074990 2.461458 4.896211 5.918832 6.464613 5.499924 3.855845 5.003266 3.848809 8.671027 1.741772 0.000000 1.1652387 0.2086308 0.1871077 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 195 195 195 195 195 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8515 NPrTT= 44367 LenC2= 7517 LenP2D= 25013. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 4.78D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 195 195 195 195 195 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -811.447424381149 -810.619154712676 0.828269668473 -811.444959799017 -0.825805086341 -811.777937408732 -0.332977609716 -811.787941042451 -0.010003633719 -811.804024226957 -0.016083184505 -811.805416574775 -0.001392347818 -811.805809439171 -0.000392864396 -811.805934216940 -0.000124777768 -811.805959393265 -0.000025176326 -811.805963433746 -0.000004040481 -811.805940563652 0.000022870094 -811.805940499466 0.000000064186 -811.805940965274 -0.000000465808 -811.805941075387 -0.000000110114 -811.805941100568 -0.000000025180 -811.805941102285 -0.000000001718 -811.805941102405 -0.000000000120 -811.805941102448 -0.000000000043 -811.805941102455 -0.000000000007 -811.805941102 20 8.084970759613e+02 -4.319845108917e+03 1.485050758870e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522812. IVT= 143444 IEndB= 143444 NGot= 402653184 MDV= 192312985 LenX= 192312985 LenY= 192271740 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.30519772e+00 -1.29077661e+00 8.87180354e-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 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.068699959 0.044946011 -0.010469318 -0.008865217 0.003965714 -0.001210846 -0.011361790 0.011537325 -0.002401197 0.001503690 0.009000932 -0.002907947 -0.011136437 -0.005639893 0.002401568 -0.004283833 -0.010652919 0.002331718 -0.013751985 0.007760004 0.003019871 -0.001974267 0.002036658 -0.001459781 0.005255870 -0.005168808 0.000962756 0.000148141 -0.001273891 -0.001662350 -0.002511943 -0.019078954 0.007439906 -0.002626811 -0.007818869 -0.002972541 0.007053960 0.007979803 -0.001400813 0.002840331 0.003103257 0.001995581 -0.005016361 -0.007060960 -0.002119980 0.065309613 -0.039329735 0.009033340 0.009696977 -0.001660812 -0.002876883 0.023197915 -0.001422555 -0.001111406 -0.002047958 0.003823850 0.002299404 0.002769754 0.003462543 -0.002171446 -0.004485506 -0.001663378 -0.003382381 0.004524887 -0.006389295 0.002006787 0.001998428 -0.001692975 -0.000659968 0.003769152 0.000731245 0.006042817 -0.001899122 -0.002156521 -0.000680257 0.003750163 0.003542949 -0.000374963 0.000039248 0.002650224 -0.000756574 0.011304998 -0.003726632 -0.000913882 -0.004501937 0.010195682 0.001998787 0.068699959 0.013438652 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -811.816081189917 -811.816101091105 -0.000019901188 -811.816100604918 0.000000486187 -811.816101245349 -0.000000640430 -811.816101261266 -0.000000015917 -811.816101273730 -0.000000012464 -811.816101274357 -0.000000000627 -811.816101274415 -0.000000000059 -811.816101274436 -0.000000000021 -811.816101274 9 8.080757296736e+02 -4.312591483355e+03 1.481671845045e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522812. IVT= 143444 IEndB= 143444 NGot= 402653184 MDV= 192312985 LenX= 192312985 LenY= 192271740 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 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0.236215 0.229867 0.243988 0.231557 0.238015 0.332535 0.316639 0.00000 5.77257601e+00 -1.13136305e+00 6.77573431e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 14.6724 -2.8756 1.7222 15.0504 -132.0796 -94.1700 -104.1376 14.9882 4.1022 4.9528 -21.9505 15.9591 5.9914 14.9882 4.1022 4.9528 407.0898 -12.4616 7.0633 35.5408 -7.6527 26.0677 -5.6874 2.6041 15.0476 13.7067 -6726.9238 -951.2503 -332.1971 195.0474 196.3010 138.6112 35.7025 20.1650 28.7585 -1190.4047 -1062.2213 -200.3954 122.4737 -1.0808 30.8639 0 -811.8161013 5.546E-9 7.589E-5 -16.3196959,11.8652128,4.4544831,11.1433483,3.0498991,3.682276 C01 [X(C12H11N5O1)] 5.772576 -1.131363 0.6775734 @ -0.000238094 0.000113916 -0.000023970 0.000016964 0.000080797 0.000162476 0.000016856 0.000026205 -0.000064740 0.000033373 0.000071862 -0.000051211 -0.000135079 -0.000033836 0.000021651 -0.000005282 0.000020009 -0.000023950 -0.000015825 0.000051279 0.000056667 -0.000033727 -0.000104713 -0.000173692 -0.000116605 -0.000043542 0.000207388 0.000014372 -0.000023276 -0.000023954 0.000055090 -0.000041942 -0.000134184 0.000041360 -0.000036358 -0.000017867 0.000084500 0.000114520 0.000117659 -0.000022816 -0.000056655 -0.000020558 -0.000028502 0.000036995 -0.000006611 0.000389039 -0.000084502 -0.000009012 0.000031232 -0.000018114 -0.000036633 0.000091093 -0.000014270 0.000007637 -0.000001156 0.000004495 -0.000001895 -0.000006331 0.000002459 -0.000015889 0.000000714 0.000004692 0.000012662 -0.000029303 -0.000009277 0.000006790 0.000002881 -0.000008487 0.000003023 -0.000002912 0.000003675 0.000009627 -0.000015869 0.000004012 0.000026864 -0.000021940 0.000000021 0.000001230 -0.000013128 -0.000000637 0.000011336 -0.000093573 0.000010386 -0.000018734 0.000002668 -0.000069716 -0.000022111 230.16129999999987 AuxInfo=1/0/N:17,15,12,10,18,11,14,7,13,9,8,16,6,3,5,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.2,16.2,18.1/rA:29O1NNN2N2NC3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;s2;s2s3;s4s8;s7;s2s4;s7;s6s10;s13;s12s14;s1s5s9;s14;s3s5;s10;s11;s12;s3;s15;s17;s17;s17;s18;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000256203 EM64L-G09RevD.01 24-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C12H11N5O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 230.16129999999987 0 1 AuxInfo=1/0/N:17,15,12,10,18,11,14,7,13,9,8,16,6,3,5,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.2,16.2,18.1/rA:29O1NNN2N2NC3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;s2;s2s3;s4s8;s7;s2s4;s7;s6s10;s13;s12s14;s1s5s9;s14;s3s5;s10;s11;s12;s3;s15;s17;s17;s17;s18;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1794.inp" -scrdir="/scratch/" chk=000256203-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000256203 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 16 14 14 14 14 14 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 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 2 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 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| 0.000377 0.000076 0.012916 0.003640 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.203459e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1211.0277900240 202 476 202 63 63 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 29 29 29 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 0 230.16129999999987 AuxInfo=1/0/N:17,15,12,10,18,11,14,7,13,9,8,16,6,3,5,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.2,16.2,18.1/rA:29O1NNN2N2NC3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;s2;s2s3;s4s8;s7;s2s4;s7;s6s10;s13;s12s14;s1s5s9;s14;s3s5;s10;s11;s12;s3;s15;s17;s17;s17;s18;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.696026 0.000000 4.165219 2.507291 0.000000 3.127646 2.295422 3.619982 0.000000 2.362773 4.146750 2.418000 3.826452 0.000000 9.389538 4.893786 6.521535 6.698138 8.657438 0.000000 6.093040 1.439318 3.138381 3.682752 5.248487 3.723896 0.000000 3.681253 1.390564 1.382879 2.298937 2.771092 6.050421 2.534259 0.000000 2.435873 2.260358 2.453200 1.410438 2.453331 7.028740 3.663728 1.409626 0.000000 7.017319 2.455312 4.290032 4.381786 6.333666 2.438613 1.409147 3.648895 4.620437 0.000000 4.368655 1.421366 3.593095 1.336556 4.572186 5.439734 2.569232 2.231351 2.186656 3.148790 0.000000 6.749417 2.470337 3.277352 4.681125 5.566047 4.245404 1.415191 3.140112 4.417630 2.458994 3.699711 0.000000 8.383883 3.762496 5.305406 5.781895 7.522992 1.392390 2.453534 4.888229 5.973302 1.422415 4.522865 2.853045 0.000000 8.892970 4.280598 5.397338 6.486058 7.761833 2.453031 2.841311 5.242631 6.482193 2.472317 5.269288 2.475317 1.436751 0.000000 8.144653 3.750490 4.502170 5.996077 6.869857 3.722827 2.428521 4.499328 5.799517 2.812400 4.905844 1.413954 2.445614 1.410275 0.000000 1.255925 3.657537 2.911044 2.615736 1.464054 8.377850 4.993827 2.502730 1.472550 5.989743 3.634140 5.582050 7.312418 7.744459 6.964511 0.000000 10.396684 5.796643 6.785895 7.992348 9.182979 2.900098 4.357371 6.733500 7.993035 3.861116 6.756735 3.866014 2.558795 1.516066 2.553653 9.235399 0.000000 3.556358 3.706862 1.406980 4.146837 1.312431 7.872453 4.522349 2.359977 2.756874 5.644174 4.521405 4.640958 6.690328 6.780686 5.847447 2.431751 8.138466 0.000000 6.828573 2.668301 4.661790 4.110940 6.428659 2.684827 2.171161 3.840513 4.549582 1.095926 2.945641 3.445924 2.189691 3.468476 3.907841 5.916896 4.745421 5.909390 0.000000 5.290797 2.191283 4.590774 2.163983 5.655892 5.086612 2.874483 3.265453 3.247392 3.076793 1.087197 4.046081 4.340902 5.213596 5.060653 4.665901 6.622850 5.590719 2.743471 0.000000 6.371611 2.710942 2.950397 4.664274 5.087483 5.337725 2.187950 2.992233 4.212587 3.450960 3.911465 1.094713 3.945652 3.462526 2.187023 5.211321 4.739104 4.170233 4.349508 4.416014 0.000000 5.187290 2.820555 1.023028 4.412309 3.332255 6.088359 2.955041 2.114893 3.385541 4.058640 4.124280 2.784179 4.845789 4.746110 3.815389 3.933711 6.042951 2.134560 4.612130 5.009426 2.528365 0.000000 8.791602 4.634562 5.031533 6.837189 7.367477 4.607848 3.421249 5.219363 6.535323 3.908618 5.817579 2.168872 3.436618 2.160684 1.096260 7.597869 2.746149 6.279823 5.004094 6.012223 2.506862 4.258822 0.000000 10.809618 6.293439 7.126779 8.492876 9.516879 2.902388 4.879908 7.162461 8.439179 4.229407 7.286078 4.525468 2.891992 2.186519 3.293178 9.636593 1.108992 8.438759 4.992550 7.190841 5.436651 6.342252 3.522815 0.000000 10.769936 6.282380 7.005938 8.519422 9.414361 3.987209 4.866076 7.099207 8.407735 4.643580 7.332766 4.068139 3.477593 2.171750 2.655322 9.580470 1.102199 8.308402 5.617337 7.278822 4.748605 6.191437 2.383971 1.779975 0.000000 10.969297 6.290066 7.577070 8.368377 9.934324 2.898061 4.877357 7.363876 8.538226 4.231445 7.074849 4.519330 2.888109 2.185536 3.290844 9.856176 1.108912 8.960360 5.008533 6.773513 5.404062 6.911948 3.513130 1.787602 1.779576 0.000000 4.449616 4.600105 2.113830 5.238036 2.088848 8.394790 5.204408 3.330579 3.853311 6.306894 5.542918 5.112375 7.208698 7.148249 6.169391 3.429987 8.399772 1.097352 6.660064 6.594136 4.595470 2.410858 6.460956 8.634447 8.469846 9.303347 0.000000 10.352070 5.807646 7.312824 7.680614 9.523974 1.015138 4.552663 6.938607 7.975725 3.365362 6.409665 4.852230 2.104843 2.666537 4.063194 9.312887 2.535073 8.670734 3.697513 6.044035 5.930121 6.787238 4.777075 2.360011 3.627852 2.357641 9.119994 0.000000 9.276694 5.001891 6.774514 6.542170 8.745151 1.016087 4.050533 6.173751 6.998874 2.649866 5.332768 4.841328 2.102436 3.379113 4.544131 8.347712 3.915324 8.074989 2.461457 4.896210 5.918832 6.464612 5.499924 3.855845 5.003266 3.848809 8.671027 1.741772 0.000000 C12H11N5O 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 0 230.16129999999987 AuxInfo=1/0/N:17,15,12,10,18,11,14,7,13,9,8,16,6,3,5,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.2,16.2,18.1/rA:29O1NNN2N2NC3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;s2;s2s3;s4s8;s7;s2s4;s7;s6s10;s13;s12s14;s1s5s9;s14;s3s5;s10;s11;s12;s3;s15;s17;s17;s17;s18;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1652386 0.2086308 0.1871077 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8515 NPrTT= 44367 LenC2= 7517 LenP2D= 25013. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 4.78D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 195 195 195 195 195 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -811.460587359941 -810.591739108915 0.868848251025 -811.452321432352 -0.860582323436 -811.788602687701 -0.336281255349 -811.797036429400 -0.008433741699 -811.813581081214 -0.016544651814 -811.815463311611 -0.001882230397 -811.815936845206 -0.000473533595 -811.816107876142 -0.000171030936 -811.816145948800 -0.000038072658 -811.816150540457 -0.000004591657 -811.816098356930 0.000052183527 -811.816097757157 0.000000599773 -811.816098853991 -0.000001096834 -811.816098916259 -0.000000062268 -811.816098938000 -0.000000021741 -811.816098939504 -0.000000001504 -811.816098939567 -0.000000000063 -811.816098939586 -0.000000000019 -811.816098939604 -0.000000000018 -811.816098940 20 8.080757350856e+02 -4.312591506575e+03 1.481671882526e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=214523144. IVT= 143776 IEndB= 143776 NGot= 402653184 MDV= 192312653 LenX= 192312653 LenY= 192271408 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= 20503 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 402652688 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=214388129. 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 9.73D-15 1.11D-09 XBig12= 6.45D+02 1.25D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 9.73D-15 1.11D-09 XBig12= 3.15D+02 3.57D+00. 87 vectors produced by pass 2 Test12= 9.73D-15 1.11D-09 XBig12= 1.15D+00 7.41D-02. 87 vectors produced by pass 3 Test12= 9.73D-15 1.11D-09 XBig12= 7.70D-04 2.28D-03. 69 vectors produced by pass 4 Test12= 9.73D-15 1.11D-09 XBig12= 1.53D-07 3.41D-05. 16 vectors produced by pass 5 Test12= 9.73D-15 1.11D-09 XBig12= 2.37D-11 5.80D-07. 3 vectors produced by pass 6 Test12= 9.73D-15 1.11D-09 XBig12= 3.12D-15 1.16D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 436 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 173.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 267.105 -2.992 161.270 -5.947 -5.080 92.600 511.344 -29.155 344.723 -24.782 -20.890 163.648 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1722.300S 2018-02-24T18:47:21.000+01:00 -18.72015 -14.08983 -14.08187 -14.03730 -14.00552 -13.99589 -10.00323 -9.99397 -9.98956 -9.98194 -9.98110 -9.97146 -9.93922 -9.93885 -9.93264 -9.93215 -9.92874 -9.92180 -0.97584 -0.93179 -0.91677 -0.87336 -0.84876 -0.82090 -0.78706 -0.73220 -0.71231 -0.69537 -0.65746 -0.61285 -0.60831 -0.59510 -0.57797 -0.57337 -0.54132 -0.50888 -0.50138 -0.48096 -0.46679 -0.45756 -0.44423 -0.42851 -0.42207 -0.41584 -0.40955 -0.40573 -0.40076 -0.38093 -0.36768 -0.35498 -0.34739 -0.33881 -0.33727 -0.33277 -0.30904 -0.27086 -0.26313 -0.23819 -0.22775 -0.21792 -0.20310 -0.20100 -0.18322 -0.07180 -0.06541 -0.05451 -0.03530 -0.01696 0.02720 0.02890 0.05926 0.06994 0.07436 0.07732 0.09194 0.09725 0.10529 0.11675 0.11974 0.12792 0.13485 0.13827 0.14093 0.15252 0.15375 0.17380 0.18219 0.19085 0.20121 0.20608 0.20970 0.21757 0.22411 0.23600 0.24510 0.25630 0.26574 0.26682 0.27591 0.28433 0.28755 0.29480 0.29825 0.30657 0.31388 0.32198 0.33072 0.33630 0.34070 0.34646 0.35018 0.35824 0.36477 0.37963 0.38247 0.38569 0.39326 0.39601 0.40511 0.40784 0.42511 0.42857 0.44779 0.45724 0.46557 0.47594 0.48581 0.49999 0.50690 0.51706 0.52858 0.54371 0.54548 0.55763 0.58855 0.60008 0.60409 0.62270 0.62525 0.63202 0.64322 0.66011 0.67418 0.70064 0.71545 0.74016 0.74905 0.77387 0.78303 0.80002 0.81441 0.83007 0.83774 0.84932 0.86641 0.88602 0.89673 0.91084 0.93025 0.94549 0.95342 0.95755 0.99713 1.00553 1.03446 1.04451 1.05570 1.06040 1.06656 1.09635 1.13535 1.16403 1.17826 1.18274 1.20762 1.24876 1.29357 1.36015 1.38048 1.40321 1.43715 1.45784 1.50708 1.72984 22.27107 22.36853 22.43231 22.48482 22.51508 22.55506 22.56266 22.59439 22.64780 22.67193 22.68675 22.75902 31.43954 31.46717 31.49236 31.50361 31.54659 41.58167 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 O N N N N N C C C C C C C C C C C C H H H H H H H H H H H -0.201908 -0.279676 -0.355810 -0.024922 -0.006485 -0.699644 0.492342 0.277849 -0.110978 -0.575526 -0.248708 -0.483774 0.363533 0.318030 -0.381984 0.032543 -0.837614 -0.239398 0.250061 0.276492 0.268431 0.338293 0.236250 0.229866 0.243992 0.231556 0.238006 0.332540 0.316644 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 O N N N N N C C C C C C C C C C C C -0.201908 -0.279676 -0.017517 -0.024922 -0.006485 -0.050461 0.492342 0.277849 -0.110978 -0.325466 0.027784 -0.215343 0.363533 0.318030 -0.145733 0.032543 -0.132200 -0.001391 0.00000 -5.78138150e+00 1.11839366e+00 6.22322349e-01 2.67104745e+02 -2.99222852e+00 1.61269870e+02 -5.94679282e+00 -5.07952109e+00 9.26004311e+01 -11.6088 -6.8256 -2.3895 -0.0005 -0.0003 -0.0002 35.3321 43.8224 60.4796 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 35.2636 43.8154 60.4775 106.7104 145.6198 174.2074 181.8414 217.4447 245.5740 262.9301 292.4811 302.4911 349.2093 363.1685 393.1137 430.8619 452.6164 465.9742 486.5109 497.0217 522.6259 561.6801 577.0171 587.5984 625.7400 641.3034 649.5572 660.4236 692.9928 724.8141 745.0686 764.5641 790.2007 811.3523 857.0256 865.9204 879.0203 887.9529 929.7315 937.4531 975.9681 994.3907 1037.1725 1043.2087 1068.0483 1099.6078 1142.4806 1154.4844 1204.4271 1218.5205 1259.3056 1290.0247 1301.7621 1324.3445 1356.2056 1365.5241 1391.9022 1399.7317 1418.7451 1449.7885 1472.1696 1482.0442 1509.5712 1518.0576 1531.9559 1584.3643 1597.9419 1627.4790 1636.3798 1648.7520 2954.9818 3022.7212 3089.7494 3121.6046 3130.0706 3139.7080 3157.4437 3240.5470 3518.2541 3568.2343 3706.5430 5.2229 6.0780 5.0788 7.3439 4.2995 1.0634 5.8319 4.2751 5.3312 5.8988 4.1794 2.8243 3.1457 3.7916 1.3918 1.1946 3.0376 3.6726 7.7190 4.0155 5.4821 4.8744 1.2702 6.0930 5.1856 3.9318 6.6661 9.8911 6.8481 2.7231 4.3368 2.3946 2.7442 1.2994 5.9524 1.7245 6.5192 1.4579 6.8173 1.3515 1.9770 2.1851 2.0386 1.5177 1.9874 2.9846 1.4752 3.3565 2.9290 1.7658 2.5723 1.4308 3.2873 2.4103 1.4640 3.8534 2.2190 2.0413 4.2196 2.9496 1.0468 1.2867 3.9935 3.9128 6.6870 6.5891 7.4012 4.1799 7.4094 1.3974 1.0397 1.0975 1.0953 1.0925 1.0885 1.0921 1.0963 1.0986 1.0794 1.0454 1.1036 0.0038 0.0069 0.0109 0.0493 0.0537 0.0190 0.1136 0.1191 0.1894 0.2403 0.2106 0.1523 0.2260 0.2946 0.1267 0.1307 0.3666 0.4698 1.0765 0.5844 0.8822 0.9060 0.2492 1.2395 1.1963 0.9527 1.6571 2.5418 1.9377 0.8429 1.4184 0.8247 1.0096 0.5040 2.5759 0.7619 2.9678 0.6773 3.4720 0.6998 1.1095 1.2730 1.2921 0.9731 1.3357 2.1262 1.1345 2.6358 2.5034 1.5448 2.4035 1.4029 3.2821 2.4907 1.5865 4.2334 2.5330 2.3564 5.0042 3.6527 1.3367 1.6652 5.3618 5.3127 9.2464 9.7451 11.1345 6.5230 11.6897 2.2382 5.3491 5.9081 6.1607 6.2723 6.2833 6.3427 6.4396 6.7974 7.8720 7.8422 8.9330 0.1703 5.4507 2.5716 0.8150 2.5457 1.5145 0.6566 4.7072 7.8854 3.1841 0.3767 0.6139 3.6180 7.5723 152.0153 119.9100 0.6888 3.6916 2.2313 8.8036 1.3078 7.5049 92.2277 5.5176 2.7034 2.9915 1.8069 5.1663 26.9926 2.5929 0.6514 23.8907 3.9984 28.0873 1.9727 36.2560 38.9941 11.2482 46.9516 4.1697 15.4382 11.5214 0.3336 5.0458 33.5720 43.1300 14.1743 19.8265 3.0968 50.9713 3.8626 2.7985 34.8675 47.4517 19.5919 13.2993 6.2774 52.6771 5.7115 37.6628 15.7962 27.6372 33.9501 25.1985 545.0928 19.9772 64.4247 174.9047 360.0863 240.8217 42.7198 22.8432 12.9717 19.4645 16.9698 5.2999 3.5564 0.4705 58.1178 80.1444 26.9277 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.01 0.03 0.09 0.01 -0.01 -0.13 -0.06 -0.05 0.04 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