Gaussian 09 GINC-KIMIK2030 CBGUSER 000245101 EM64L-G09RevD.01 22-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 184.15249999999997 0 1 AuxInfo=1/0/N:15,14,11,10,13,9,8,12,7,6,5,4,3,2,1/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/rA:27NNCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5s6;s4;s6;s5;s7;s2s8;s9s12;s10;s11s14;s3;s8;s9;s10;s11;s1;s1;s13;s14;s15;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18869.inp" -scrdir="/scratch/" chk=000245101.chk nprocshared=4 mem=7GB #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 000245101 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 1 2 2 2 3 3 3 4 4 5 5 6 6 7 8 8 9 9 10 10 11 11 12 13 14 14 15 3 21 22 12 26 27 4 5 16 6 8 7 10 7 9 11 12 17 13 18 14 19 15 20 13 23 15 24 25 1.4832 1.0169 1.0176 1.4115 1.0085 1.009 1.529 1.5292 1.1227 1.4286 1.3772 1.4286 1.3817 1.4666 1.3882 1.3875 1.4226 1.0871 1.4009 1.0888 1.4092 1.0869 1.4073 1.0863 1.4096 1.0859 1.3938 1.0881 1.0892 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 21 12 12 26 1 1 1 4 4 5 3 3 6 3 3 7 4 4 7 5 5 6 4 4 12 6 6 13 5 5 14 7 7 15 2 2 8 9 9 12 10 10 15 11 11 14 1 1 1 2 2 2 3 3 3 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 21 22 22 26 27 27 4 5 16 5 16 16 6 8 8 7 10 10 7 9 9 6 11 11 12 17 17 13 18 18 14 19 19 15 20 20 8 13 13 12 23 23 15 24 24 14 25 25 110.3381 110.6789 106.9593 117.0687 116.9716 112.782 111.189 115.4896 107.9741 102.1866 109.8568 110.0152 110.2506 128.144 121.6038 110.2622 128.934 120.7999 108.6524 120.1047 131.2427 108.6259 120.4741 130.8999 117.8527 120.8423 121.3046 119.2472 120.7334 120.0193 118.5181 121.3973 120.0838 118.4265 121.1009 120.4725 119.1188 119.9132 120.8667 120.3207 119.4648 120.2086 120.768 119.2788 119.9529 121.0127 119.171 119.8162 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 21 21 21 22 22 22 26 26 27 27 1 1 5 5 16 16 1 1 4 4 16 16 3 3 8 8 3 3 6 6 3 3 10 10 3 3 7 7 4 4 9 9 4 4 7 7 5 5 6 6 4 4 17 17 6 6 18 18 5 5 19 19 7 7 20 20 2 2 8 8 10 10 24 24 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 3 3 3 3 3 3 12 12 12 12 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 8 8 8 8 7 7 7 7 10 10 10 10 7 7 7 7 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 13 13 13 13 15 15 15 15 4 5 16 4 5 16 8 13 8 13 6 8 6 8 6 8 7 10 7 10 7 10 7 9 7 9 12 17 12 17 6 11 6 11 14 19 14 19 5 11 5 11 13 18 13 18 15 20 15 20 2 13 2 13 12 23 12 23 15 24 15 24 14 25 14 25 9 23 9 23 11 25 11 25 169.275 53.4496 -70.1441 51.0838 -64.7416 171.6647 -160.8406 22.7869 -22.4234 161.2042 -125.2819 55.1893 -1.5085 178.9628 115.2538 -64.275 122.1188 -58.604 1.2807 -179.4421 -115.3673 63.9099 1.2198 -178.9267 -179.2153 0.6382 178.8464 -0.9392 -0.6345 179.5799 -0.6289 179.4845 -179.9743 0.139 -179.5071 0.1564 -0.2965 179.3669 -0.3663 179.5045 179.8023 -0.3269 -0.4929 179.6381 179.3224 -0.5465 0.076 -179.8448 -179.7819 0.2973 -175.8166 0.5203 3.968 -179.6952 0.3857 179.5053 -179.7444 -0.6247 0.2461 -179.9344 -179.422 0.3976 -0.1269 179.9715 179.7944 -0.1072 175.9053 -3.2077 -0.4026 -179.5157 -0.0343 179.8667 -179.8526 0.0483 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 161 162 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= 6555 NPrTT= 33762 LenC2= 6117 LenP2D= 21055. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 3.15D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 161 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00340 0.00621 0.00901 0.01245 0.01482 0.01533 0.01574 0.01708 0.01819 0.01927 0.01971 0.02021 0.02045 0.02083 0.02088 0.02113 0.02141 0.02165 0.02177 0.02196 0.02281 0.02895 0.05219 0.05440 0.07118 0.13361 0.14726 0.15935 0.15983 0.15999 0.16000 0.16000 0.16000 0.16001 0.16027 0.16069 0.16219 0.21993 0.22129 0.22405 0.22743 0.23558 0.23977 0.24542 0.24825 0.25011 0.28629 0.29065 0.31500 0.33778 0.34917 0.34972 0.35025 0.35127 0.35175 0.35209 0.35257 0.35708 0.36284 0.38485 0.40530 0.41484 0.42222 0.43241 0.43676 0.44063 0.44783 0.44987 0.45524 0.46190 0.46241 0.46829 0.47406 0.48538 0.55125 RFO step: Lambda=-6.52749148D-08. 1 2 0.00074954 0.00000098 0.00000541 0.00000532 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 2.79258 1.93752 1.93907 2.64042 1.91897 1.91900 2.89723 2.91993 2.09883 2.69560 2.64109 2.70001 2.65177 2.78807 2.66855 2.67011 2.70046 2.07159 2.66498 2.07135 2.68391 2.07369 2.67637 2.07144 2.70054 2.07354 2.67706 2.07104 2.07164 1.98801 1.97219 1.95165 2.11026 2.10717 2.06570 1.96894 2.06595 1.85535 1.77630 1.90021 1.89225 1.92948 2.22814 2.12556 1.92428 2.25061 2.10824 1.89859 2.08264 2.30169 1.89403 2.09757 2.29149 2.07742 2.09611 2.10952 2.08683 2.11091 2.08544 2.07829 2.10955 2.09534 2.07491 2.11153 2.09674 2.10089 2.10005 2.08225 2.11152 2.09211 2.07953 2.09835 2.09479 2.09005 2.10897 2.08861 2.08560 -2.96371 1.24947 -0.88236 1.06736 -1.00264 -3.13448 -3.13506 0.00690 -0.00448 3.13749 -2.29210 0.85288 -0.05989 3.08510 1.93593 -1.20227 2.22351 -0.92912 0.05511 -3.09752 -1.94659 1.18396 0.04451 -3.11903 -3.10024 0.01940 3.12426 -0.03477 -0.01360 3.11056 -0.03206 3.12335 3.11953 -0.00825 -3.12834 0.01425 0.00119 -3.13940 -0.00750 3.11820 -3.12339 0.00231 -0.00934 3.13730 3.10434 -0.03221 0.00799 -3.13713 -3.11617 0.02190 3.14009 -0.00187 0.01607 -3.12589 -0.00587 -3.13927 3.13076 -0.00264 0.00593 -3.13810 -3.13665 0.00250 -0.00089 3.13829 -3.13899 0.00019 -3.13035 0.00311 0.01161 -3.13812 -0.00615 3.13786 3.13788 -0.00130 0.00002 0.00000 0.00000 -0.00005 -0.00002 -0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00004 0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00002 -0.00003 0.00003 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00002 -0.00003 0.00000 0.00001 -0.00001 0.00001 0.00002 -0.00002 0.00000 0.00002 -0.00002 -0.00003 0.00003 -0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00002 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00002 -0.00002 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 0.00000 -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 0.00000 0.00000 0.00000 -0.00001 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 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00007 0.00004 0.00003 0.00006 0.00004 -0.00004 0.00001 -0.00007 0.00007 0.00006 0.00006 0.00002 0.00006 0.00002 0.00000 0.00007 0.00003 0.00018 0.00003 0.00014 0.00006 0.00015 0.00004 -0.00018 0.00002 -0.00004 0.00005 0.00003 0.00013 -0.00015 0.00009 -0.00003 -0.00007 -0.00001 -0.00014 0.00011 0.00010 0.00008 -0.00018 0.00000 -0.00005 0.00013 -0.00008 -0.00002 0.00004 -0.00002 0.00004 0.00002 -0.00005 -0.00003 0.00000 0.00003 0.00000 0.00020 -0.00020 0.00005 0.00004 -0.00009 0.00003 0.00014 -0.00017 0.00003 0.00010 -0.00013 -0.00020 0.00008 0.00012 -0.00011 -0.00004 0.00015 -0.00002 -0.00012 0.00013 -0.00002 -0.00009 0.00011 -0.00136 -0.00144 -0.00160 -0.00149 -0.00156 -0.00172 -0.00016 -0.00003 -0.00026 -0.00014 0.00021 0.00020 0.00032 0.00031 0.00029 0.00029 -0.00033 -0.00018 -0.00027 -0.00012 -0.00011 0.00004 -0.00026 0.00005 -0.00025 0.00006 0.00005 0.00015 0.00004 0.00014 0.00014 0.00018 0.00000 0.00004 -0.00016 -0.00016 0.00000 0.00000 0.00007 0.00003 -0.00029 -0.00034 -0.00009 -0.00010 0.00030 0.00030 -0.00006 -0.00007 -0.00001 -0.00002 0.00002 -0.00011 -0.00009 -0.00021 0.00003 -0.00002 0.00003 -0.00002 -0.00003 -0.00003 -0.00003 -0.00003 0.00003 0.00004 0.00004 0.00005 -0.00005 -0.00001 0.00007 0.00012 0.00002 0.00001 0.00001 0.00000 0.00005 -0.00005 -0.00003 -0.00007 -0.00008 -0.00006 0.00001 -0.00001 0.00006 0.00000 -0.00006 0.00001 -0.00005 -0.00005 -0.00005 -0.00002 0.00009 -0.00001 -0.00005 0.00000 -0.00002 -0.00002 -0.00006 -0.00001 0.00007 -0.00001 0.00000 -0.00003 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00006 0.00006 -0.00025 0.00004 0.00012 -0.00011 0.00026 -0.00005 0.00009 0.00000 -0.00009 0.00007 -0.00004 -0.00003 -0.00006 0.00010 -0.00005 0.00000 0.00002 -0.00002 0.00009 0.00007 -0.00015 -0.00004 0.00006 -0.00002 0.00001 0.00008 -0.00009 0.00000 0.00007 -0.00007 -0.00003 0.00013 -0.00010 0.00004 -0.00013 0.00008 0.00000 -0.00008 0.00008 -0.00001 -0.00008 0.00009 -0.00174 -0.00141 -0.00147 -0.00173 -0.00140 -0.00147 -0.00031 -0.00113 0.00071 -0.00011 0.00005 0.00013 -0.00012 -0.00005 -0.00012 -0.00005 -0.00037 -0.00038 0.00001 0.00000 -0.00022 -0.00023 0.00018 0.00002 0.00012 -0.00005 -0.00012 0.00004 -0.00005 0.00012 0.00009 0.00005 0.00010 0.00006 -0.00010 0.00003 -0.00011 0.00002 -0.00017 -0.00012 0.00002 0.00007 0.00000 0.00018 -0.00021 -0.00003 0.00000 0.00004 -0.00006 -0.00001 -0.00063 0.00019 -0.00079 0.00002 0.00014 0.00021 -0.00004 0.00003 0.00012 0.00009 -0.00002 -0.00004 0.00000 -0.00004 -0.00004 -0.00008 0.00058 0.00051 -0.00023 -0.00030 -0.00006 -0.00002 -0.00004 0.00000 0.00002 0.00002 0.00001 -0.00004 -0.00002 -0.00002 -0.00003 0.00000 -0.00001 0.00007 0.00000 0.00007 -0.00003 0.00001 -0.00004 -0.00002 0.00016 0.00002 0.00013 0.00002 0.00012 0.00004 0.00009 0.00003 -0.00010 0.00001 -0.00004 0.00002 0.00002 0.00012 -0.00015 0.00010 0.00002 -0.00010 0.00009 -0.00039 0.00015 0.00022 -0.00003 0.00009 -0.00004 0.00005 0.00013 -0.00018 0.00005 0.00000 -0.00005 -0.00002 0.00012 -0.00010 -0.00003 0.00002 0.00001 0.00009 0.00026 -0.00035 0.00001 0.00010 -0.00011 0.00004 0.00021 -0.00026 0.00003 0.00017 -0.00020 -0.00024 0.00021 0.00002 -0.00006 -0.00017 0.00023 -0.00001 -0.00020 0.00021 -0.00003 -0.00017 0.00020 -0.00310 -0.00285 -0.00307 -0.00321 -0.00296 -0.00319 -0.00047 -0.00117 0.00045 -0.00024 0.00026 0.00033 0.00020 0.00027 0.00017 0.00024 -0.00070 -0.00056 -0.00026 -0.00012 -0.00033 -0.00019 -0.00007 0.00007 -0.00013 0.00001 -0.00008 0.00019 0.00000 0.00026 0.00023 0.00023 0.00010 0.00010 -0.00026 -0.00013 -0.00011 0.00002 -0.00010 -0.00009 -0.00027 -0.00026 -0.00009 0.00009 0.00009 0.00027 -0.00006 -0.00003 -0.00007 -0.00003 -0.00061 0.00008 -0.00088 -0.00019 0.00017 0.00018 -0.00001 0.00001 0.00008 0.00006 -0.00005 -0.00006 0.00003 0.00000 0.00000 -0.00003 0.00052 0.00050 -0.00016 -0.00018 -0.00005 -0.00001 -0.00003 0.00001 2.79261 1.93753 1.93908 2.64037 1.91894 1.91898 2.89720 2.91992 2.09882 2.69567 2.64109 2.70008 2.65174 2.78808 2.66851 2.67009 2.70062 2.07161 2.66511 2.07138 2.68403 2.07373 2.67647 2.07148 2.70043 2.07355 2.67701 2.07105 2.07165 1.98813 1.97203 1.95175 2.11028 2.10707 2.06579 1.96854 2.06610 1.85557 1.77627 1.90029 1.89221 1.92953 2.22827 2.12538 1.92433 2.25061 2.10819 1.89857 2.08276 2.30158 1.89399 2.09759 2.29150 2.07751 2.09638 2.10917 2.08683 2.11101 2.08533 2.07834 2.10977 2.09508 2.07494 2.11170 2.09654 2.10066 2.10026 2.08227 2.11145 2.09194 2.07977 2.09833 2.09459 2.09026 2.10894 2.08844 2.08580 -2.96681 1.24662 -0.88544 1.06415 -1.00560 -3.13767 -3.13554 0.00573 -0.00403 3.13724 -2.29184 0.85321 -0.05969 3.08536 1.93610 -1.20204 2.22281 -0.92968 0.05485 -3.09764 -1.94692 1.18377 0.04444 -3.11897 -3.10037 0.01941 3.12418 -0.03458 -0.01360 3.11082 -0.03183 3.12357 3.11964 -0.00815 -3.12861 0.01411 0.00108 -3.13938 -0.00760 3.11811 -3.12365 0.00205 -0.00943 3.13739 3.10443 -0.03194 0.00793 -3.13715 -3.11624 0.02187 3.13949 -0.00179 0.01520 -3.12608 -0.00570 -3.13908 3.13075 -0.00263 0.00602 -3.13804 -3.13669 0.00244 -0.00085 3.13829 -3.13899 0.00016 -3.12983 0.00361 0.01145 -3.13830 -0.00619 3.13784 3.13786 -0.00129 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000051 0.000012 0.006143 0.000750 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.988299e-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 1 1 1 2 2 2 3 3 3 4 4 5 5 6 6 7 8 8 9 9 10 10 11 11 12 13 14 14 15 3 21 22 12 26 27 4 5 16 6 8 7 10 7 9 11 12 17 13 18 14 19 15 20 13 23 15 24 25 1.4778 1.0253 1.0261 1.3972 1.0155 1.0155 1.5331 1.5452 1.1107 1.4265 1.3976 1.4288 1.4033 1.4754 1.4121 1.413 1.429 1.0962 1.4102 1.0961 1.4203 1.0974 1.4163 1.0962 1.4291 1.0973 1.4166 1.0959 1.0963 -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 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 3 3 21 12 12 26 1 1 1 4 4 5 3 3 6 3 3 7 4 4 7 5 5 6 4 4 12 6 6 13 5 5 14 7 7 15 2 2 8 9 9 12 10 10 15 11 11 14 1 1 1 2 2 2 3 3 3 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 21 22 22 26 27 27 4 5 16 5 16 16 6 8 8 7 10 10 7 9 9 6 11 11 12 17 17 13 18 18 14 19 19 15 20 20 8 13 13 12 23 23 15 24 24 14 25 25 113.9046 112.998 111.8211 120.9093 120.7318 118.356 112.8118 118.3699 106.3035 101.7746 108.8738 108.4181 110.551 127.6631 121.7856 110.2533 128.9505 120.7932 108.7814 119.3264 131.8769 108.5197 120.1818 131.2925 119.0272 120.0984 120.8667 119.5663 120.9464 119.4866 119.0774 120.8684 120.0541 118.8837 120.9819 120.1342 120.3723 120.3238 119.3039 120.9809 119.869 119.1485 120.2264 120.0225 119.7509 120.8349 119.6686 119.4963 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 21 21 21 22 22 22 26 26 27 27 1 1 5 5 16 16 1 1 4 4 16 16 3 3 8 8 3 3 6 6 3 3 10 10 3 3 7 7 4 4 9 9 4 4 7 7 5 5 6 6 4 4 17 17 6 6 18 18 5 5 19 19 7 7 20 20 2 2 8 8 10 10 24 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 3 3 3 3 3 3 12 12 12 12 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 8 8 8 8 7 7 7 7 10 10 10 10 7 7 7 7 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 13 13 13 13 15 15 15 4 5 16 4 5 16 8 13 8 13 6 8 6 8 6 8 7 10 7 10 7 10 7 9 7 9 12 17 12 17 6 11 6 11 14 19 14 19 5 11 5 11 13 18 13 18 15 20 15 20 2 13 2 13 12 23 12 23 15 24 15 24 14 25 14 25 9 23 9 23 11 25 11 -169.8081 71.5895 -50.5557 61.1553 -57.4472 -179.5924 -179.6258 0.3955 -0.2564 179.7649 -131.3277 48.8666 -3.4312 176.7631 110.9206 -68.8851 127.3977 -53.2349 3.1576 -177.475 -111.5314 67.836 2.5504 -178.7074 -177.6305 1.1116 179.0068 -1.9923 -0.7791 178.2218 -1.8368 178.9546 178.7359 -0.4727 -179.2409 0.8163 0.0682 -179.8746 -0.4298 178.6597 -178.9569 0.1326 -0.535 179.7539 177.8655 -1.8456 0.4578 -179.744 -178.5435 1.2547 179.914 -0.1071 0.921 -179.1001 -0.3363 -179.8668 179.3791 -0.1515 0.34 -179.8 -179.7167 0.1432 -0.0509 179.8108 -179.8508 0.0109 -179.356 0.1779 0.6651 -179.801 -0.3522 179.7859 179.7875 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 184.15249999999997 AuxInfo=1/0/N:15,14,11,10,13,9,8,12,7,6,5,4,3,2,1/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/rA:27NNCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5s6;s4;s6;s5;s7;s2s8;s9s12;s10;s11s14;s3;s8;s9;s10;s11;s1;s1;s13;s14;s15;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.474930 0.000000 1.483221 5.052604 0.000000 2.485384 3.684595 1.528985 0.000000 2.547678 6.051639 1.529221 2.379803 0.000000 3.521540 4.200589 2.427055 1.428550 2.351635 0.000000 3.547416 5.643516 2.427441 2.352007 1.428574 1.466631 0.000000 3.142724 2.443402 2.614482 1.377176 3.734670 2.449354 3.664296 0.000000 4.732452 3.723847 3.740155 2.440727 3.715214 1.388177 2.600469 2.846701 0.000000 3.265647 7.423406 2.627375 3.741779 1.381670 3.663633 2.443602 5.072525 4.977460 0.000000 4.776370 6.762421 3.742225 3.713588 2.444670 2.596311 1.387488 4.977083 3.290240 2.839725 0.000000 4.468735 1.411499 3.869022 2.398100 4.714584 2.790752 4.235914 1.422558 2.437879 6.094974 5.358910 0.000000 5.114505 2.442087 4.302669 2.789201 4.706068 2.406182 3.826790 2.463382 1.400871 6.054008 4.669847 1.409615 0.000000 4.571326 8.306815 3.871269 4.713608 2.398731 4.231746 2.785977 6.088755 5.358336 1.409168 2.438062 6.920879 6.612658 0.000000 5.180851 8.022702 4.295821 4.700332 2.781891 3.822371 2.400922 6.047645 4.673845 2.436780 1.407252 6.612860 6.034484 1.393786 0.000000 2.118543 5.326842 1.122731 2.182774 2.185024 3.146748 3.149586 2.986321 4.383418 3.001497 4.391236 4.278315 4.838379 4.286484 4.837043 0.000000 3.057287 2.692544 2.891476 2.147908 4.272410 3.438294 4.497662 1.087106 3.933801 5.507750 5.860855 2.193747 3.452794 6.670958 6.814751 3.040540 0.000000 5.610538 4.600657 4.584297 3.434802 4.247423 2.158068 2.916263 3.935473 1.088773 5.357825 3.128003 3.424067 2.161940 5.460021 4.528501 5.238526 5.022574 0.000000 3.223533 7.947462 2.920676 4.295472 2.157577 4.508131 3.438384 5.523426 5.871414 1.086915 3.926540 6.693414 6.836160 2.168563 3.418235 3.067604 5.764460 6.347303 0.000000 5.637748 6.820705 4.585788 4.246563 3.437596 2.914343 2.159227 5.361967 3.131629 3.925992 1.086295 5.463358 4.524432 3.420911 2.170454 5.245778 6.343688 2.617773 5.012764 0.000000 1.016944 6.482004 2.069446 3.364780 2.733276 4.258370 3.968559 4.129354 5.549781 2.997029 5.046053 5.465815 6.054754 4.324345 5.174277 2.474679 4.005586 6.352539 2.651974 6.006595 0.000000 1.017586 5.422840 2.073979 2.640187 2.818433 3.464718 3.547399 3.252432 4.553317 3.573502 4.693107 4.401049 4.937872 4.710776 5.168751 2.974995 3.309213 5.376906 3.690455 5.467599 1.635040 0.000000 6.177690 2.675801 5.387250 3.875068 5.727678 3.388282 4.737540 3.446346 2.153675 7.051720 5.404374 2.169494 1.085947 7.509038 6.803351 5.903418 4.351374 2.479763 7.873589 5.070127 7.124569 5.950950 0.000000 5.331985 9.368541 4.775215 5.743270 3.382941 5.318176 3.874063 7.111252 6.441181 2.160916 3.421197 7.990144 7.700772 1.088120 2.154320 5.094015 7.633176 6.505089 2.486182 4.315557 4.913796 5.497567 8.593291 0.000000 6.246385 8.919301 5.383817 5.725657 3.871003 4.736667 3.386291 7.050451 5.412570 3.420959 2.158882 7.513835 6.806112 2.153722 1.089158 5.907681 7.857662 5.077956 4.313001 2.489058 6.206098 6.187439 7.477306 2.478624 0.000000 6.314475 1.008478 5.896641 4.460614 6.779994 4.752000 6.216658 3.320621 4.015708 8.160326 7.221739 2.074819 2.626475 8.949589 8.542264 6.247087 3.657823 4.727950 8.752099 7.142669 7.329702 6.156626 2.450442 10.026354 9.375146 0.000000 5.357162 1.008971 5.169502 3.977444 6.345883 4.758929 6.141186 2.616791 4.499974 7.682087 7.352097 2.074176 3.316211 8.683833 8.540158 5.390212 2.454339 5.445634 8.087159 7.519695 6.345795 5.331784 3.642922 9.716315 9.489093 1.680200 0.000000 1.3724096 0.4159214 0.3257318 -9.90032 -9.89747 -9.89651 -9.89593 -9.89548 -9.89461 -9.89452 -9.89345 -9.89330 -9.89238 -0.84281 -0.82377 -0.78200 -0.76063 -0.70756 -0.68518 -0.67228 -0.63660 -0.60668 -0.56847 -0.53340 -0.52166 -0.51721 -0.46860 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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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 H 1S|2S|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 1.15942 0.83095 0.84785 0.78259 1.10504 1.00399 0.94441 0.41380 0.28562 0.16495 1.15915 0.83121 0.82465 0.77915 0.94808 0.98442 1.19588 0.19385 0.18251 0.55067 1.17432 0.81399 0.72362 0.65508 0.87712 0.84760 0.88515 0.12064 0.10660 0.19578 1.17437 0.81369 0.75564 0.39696 0.92916 0.90315 0.76554 -0.09671 -0.12575 0.19660 1.17436 0.81369 0.75496 0.39566 0.92801 0.90117 0.77208 -0.08832 -0.10179 0.18001 1.17427 0.81374 0.74921 0.43952 0.91096 0.91887 0.81124 -0.05087 -0.12765 0.21077 1.17433 0.81369 0.75617 0.43067 0.92056 0.92415 0.77633 -0.05368 -0.12535 0.20791 1.17424 0.81400 0.74071 0.57722 0.92879 0.92599 0.81090 0.18353 0.20964 0.24762 1.17433 0.81400 0.74985 0.53599 0.92564 0.94219 0.76897 0.07235 0.16488 0.23958 1.17432 0.81400 0.74868 0.54841 0.93345 0.93381 0.77636 0.04279 0.20875 0.25008 1.17432 0.81402 0.74908 0.53374 0.92351 0.93950 0.77932 0.07116 0.18574 0.24528 1.17443 0.81405 0.76934 0.31370 0.82906 0.94609 0.78568 -0.06237 -0.19386 0.17777 1.17429 0.81412 0.74446 0.53244 0.92719 0.90503 0.81679 0.15844 0.09110 0.26548 1.17437 0.81414 0.75428 0.50952 0.93794 0.91222 0.77313 0.15258 -0.01845 0.24160 1.17439 0.81411 0.75525 0.51118 0.92758 0.92640 0.76513 0.05754 0.06691 0.23934 0.50597 0.25120 0.51682 0.21606 0.52002 0.23955 0.52145 0.23902 0.52094 0.23690 0.51140 0.22300 0.50690 0.22664 0.51963 0.25283 0.51995 0.25301 0.51967 0.25353 0.50549 0.20717 0.50478 0.20354 -1.2841 -0.0224 1.4176 1.9128 -66.8277 -80.8440 -91.7654 3.0487 -4.7991 -1.7171 12.9847 -1.0316 -11.9531 3.0487 -4.7991 -1.7171 -63.7293 -37.1449 15.6994 13.7426 2.6594 30.7332 6.0539 5.5865 8.8414 2.2637 -2564.2857 -1045.7798 -147.6747 -40.3040 -136.3719 38.3926 14.0675 3.6538 33.8417 -612.3321 -647.5348 -194.9414 -18.5940 8.1368 -3.1372 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 0 184.15249999999997 AuxInfo=1/0/N:15,14,11,10,13,9,8,12,7,6,5,4,3,2,1/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/rA:27NNCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5s6;s4;s6;s5;s7;s2s8;s9s12;s10;s11s14;s3;s8;s9;s10;s11;s1;s1;s13;s14;s15;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.463562 0.000000 1.477771 5.080067 0.000000 2.508218 3.716122 1.533149 0.000000 2.596398 6.092804 1.545158 2.388491 0.000000 3.583031 4.239839 2.433256 1.426450 2.357394 0.000000 3.622561 5.690391 2.440782 2.359379 1.428783 1.475381 0.000000 3.139863 2.452254 2.631035 1.397605 3.762572 2.467449 3.692643 0.000000 4.809088 3.743646 3.763840 2.449913 3.746608 1.412136 2.636741 2.854692 0.000000 3.313121 7.484318 2.661349 3.771576 1.403257 3.691136 2.462394 5.120304 5.031419 0.000000 4.882119 6.836056 3.779457 3.746676 2.463287 2.631454 1.412961 5.030906 3.350462 2.857590 0.000000 4.496472 1.397249 3.903118 2.435899 4.766101 2.842665 4.295370 1.429024 2.470995 6.166898 5.445532 0.000000 5.170128 2.451692 4.327181 2.806724 4.742324 2.438899 3.869142 2.466449 1.410249 6.112449 4.738050 1.429063 0.000000 4.651127 8.387846 3.919296 4.759246 2.433810 4.278976 2.824979 6.153374 5.433822 1.420263 2.463630 7.014768 6.693023 0.000000 5.288277 8.103412 4.345818 4.743877 2.815404 3.865773 2.436294 6.111154 4.742539 2.459626 1.416275 6.706736 6.110546 1.416637 0.000000 2.082994 5.372663 1.110654 2.164660 2.169213 3.101324 3.107945 3.005570 4.355895 3.025259 4.371231 4.298888 4.826937 4.309723 4.843024 0.000000 2.994326 2.710904 2.896544 2.166032 4.292014 3.457121 4.521814 1.096236 3.950713 5.543969 5.911247 2.202557 3.467599 6.724307 6.872226 3.082190 0.000000 5.711780 4.620224 4.621016 3.452723 4.291919 2.188041 2.965080 3.950729 1.096113 5.425656 3.199833 3.458417 2.170716 5.550673 4.609684 5.216400 5.046753 0.000000 3.229359 8.001501 2.949134 4.323121 2.180234 4.536179 3.461707 5.565970 5.925704 1.097351 3.954921 6.757978 6.891910 2.186870 3.453124 3.115845 5.791696 6.417851 0.000000 5.758288 6.901442 4.629163 4.285249 3.463517 2.955743 2.189201 5.420795 3.195830 3.953723 1.096161 5.556467 4.598562 3.454748 2.183154 5.226024 6.402451 2.693552 5.051036 0.000000 1.025289 6.405619 2.112568 3.416396 2.970778 4.428207 4.226491 4.080885 5.725096 3.276185 5.374745 5.470623 6.150932 4.658691 5.537634 2.368003 3.826391 6.587589 2.853915 6.343063 0.000000 1.026111 5.540260 2.102757 2.778048 2.861075 3.647374 3.685835 3.378907 4.774400 3.547404 4.846985 4.577896 5.151843 4.734544 5.271731 2.973274 3.349005 5.617216 3.575746 5.662756 1.698895 0.000000 6.244566 2.680444 5.423542 3.903941 5.777479 3.434014 4.794614 3.457011 2.175797 7.124313 5.487662 2.184891 1.097269 7.605143 6.894629 5.903618 4.372703 2.496241 7.943478 5.159741 7.234337 6.179350 0.000000 5.414008 9.456944 4.833972 5.798078 3.428917 5.373298 3.920867 7.184509 6.524292 2.185368 3.451836 8.091415 7.788709 1.095945 2.179176 5.139160 7.694587 6.603548 2.518182 4.352888 5.252277 5.495639 8.697004 0.000000 6.364656 9.010767 5.441026 5.777561 3.911611 4.790432 3.431035 7.122586 5.492667 3.448846 2.178224 7.618559 6.894061 2.176683 1.096263 5.919465 7.923870 5.171860 4.352830 2.509213 6.589487 6.301658 7.581827 2.500244 0.000000 6.415023 1.015473 5.973364 4.538833 6.870212 4.835151 6.309402 3.377058 4.068136 8.271620 7.338335 2.107410 2.665139 9.080342 8.668191 6.288985 3.723445 4.770669 8.858029 7.261528 7.376069 6.434853 2.459389 10.164954 9.510885 0.000000 5.404446 1.015491 5.226445 4.049186 6.425175 4.843473 6.232240 2.663174 4.570588 7.778797 7.473023 2.105633 3.375572 8.804367 8.666597 5.425855 2.490572 5.517847 8.170319 7.650335 6.277934 5.540950 3.693245 9.843362 9.627349 1.744117 0.000000 1.3415047 0.4081809 0.3179008 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= 170 170 170 170 170 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 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= 6555 NPrTT= 33762 LenC2= 6102 LenP2D= 20933. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 3.06D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 170 170 170 170 170 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -611.032943732982 -611.119472394990 -0.086528662008 -611.262026659537 -0.142554264547 -611.265699954776 -0.003673295239 -611.269989357655 -0.004289402879 -611.270610117652 -0.000620759997 -611.270622614321 -0.000012496669 -611.270627997530 -0.000005383209 -611.270592084341 0.000035913188 -611.270592064634 0.000000019707 -611.270592261487 -0.000000196853 -611.270592337464 -0.000000075977 -611.270592346661 -0.000000009197 -611.270592346851 -0.000000000190 -611.270592346920 -0.000000000069 -611.270592346902 0.000000000018 -611.270592347 16 6.087093311566e+02 -3.234563154214e+03 1.108020278914e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699045. IVT= 111520 IEndB= 111520 NGot= 939524096 MDV= 823504652 LenX= 823504652 LenY= 823473935 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.05190501e-01 -8.81292108e-03 5.57726712e-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 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.002710453 0.001985737 -0.004684692 0.007614889 -0.000565083 0.006136976 -0.004253941 0.000696820 -0.005884547 0.016809404 -0.002367278 -0.001542938 -0.014190082 -0.005618284 -0.002118704 0.009303261 0.013276320 -0.003139161 -0.009736246 0.011422085 -0.002120960 -0.007806672 -0.001793344 0.000463050 -0.002646339 -0.010063229 0.002709062 0.006639523 0.003946706 -0.000643630 0.005769839 -0.008694246 0.001823268 -0.016227850 0.007771155 -0.005245600 0.001550275 -0.003848539 0.000257849 0.010884967 0.008894293 -0.001230843 0.002179153 -0.013356782 0.002385142 0.000619785 -0.001634789 0.007899693 -0.002699104 0.004991179 -0.001008000 0.000877084 -0.004823738 0.000961557 0.002266654 0.006563281 -0.001398878 -0.001214799 -0.006388935 0.001147945 0.008230387 0.010808531 -0.003697400 -0.005373040 -0.005124201 0.010057755 -0.005886628 -0.004412616 0.000602925 0.005507179 0.000432590 -0.000122127 0.003859005 -0.002973315 0.000501865 -0.006828629 -0.010496503 0.000926900 -0.002537622 0.011372184 -0.003036510 0.016809404 0.006387805 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -611.278078784256 -611.278084496860 -0.000005712604 -611.278084413279 0.000000083581 -611.278084564548 -0.000000151269 -611.278084571113 -0.000000006565 -611.278084572779 -0.000000001666 -611.278084572907 -0.000000000129 -611.278084572901 0.000000000006 -611.278084572912 -0.000000000010 -611.278084573 9 6.081110178631e+02 -3.217250873098e+03 1.099876278433e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699045. IVT= 111520 IEndB= 111520 NGot= 939524096 MDV= 823504652 LenX= 823504652 LenY= 823473935 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 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 -14.005388 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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 H 1S 2S 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 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 H 1S|2S|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 1.15933 0.83114 0.83613 0.76342 1.17407 0.95295 0.94289 0.51926 0.22082 0.16501 1.15902 0.83142 0.80999 0.75742 0.94924 0.98345 1.22251 0.19727 0.22873 0.56615 1.17433 0.81399 0.72458 0.63933 0.87260 0.84179 0.89213 0.17985 0.09551 0.18964 1.17439 0.81371 0.75468 0.41840 0.92140 0.90373 0.76109 -0.09287 -0.17454 0.20235 1.17439 0.81371 0.75331 0.43074 0.91841 0.89886 0.76710 -0.07858 -0.14426 0.19349 1.17429 0.81378 0.74668 0.46375 0.90308 0.91512 0.81045 -0.06126 -0.12979 0.21952 1.17436 0.81373 0.75436 0.45470 0.91335 0.92070 0.77046 -0.05843 -0.14870 0.21556 1.17427 0.81403 0.73879 0.58860 0.91713 0.92058 0.81263 0.21396 0.20885 0.25745 1.17437 0.81403 0.74934 0.54758 0.91608 0.93609 0.76388 0.06886 0.16445 0.24517 1.17436 0.81403 0.74828 0.56271 0.92242 0.92931 0.76861 0.05268 0.20706 0.25490 1.17436 0.81405 0.74842 0.54618 0.91384 0.93180 0.77418 0.06821 0.18347 0.25136 1.17444 0.81409 0.76859 0.30584 0.82833 0.94350 0.78040 -0.06576 -0.27026 0.17810 1.17432 0.81415 0.74325 0.54709 0.91996 0.89513 0.81566 0.17442 0.09132 0.27322 1.17441 0.81417 0.75390 0.52185 0.93074 0.90417 0.76818 0.14565 -0.01595 0.25021 1.17442 0.81414 0.75513 0.52230 0.92147 0.91918 0.75907 0.05490 0.06470 0.24719 0.51000 0.24656 0.51299 0.22713 0.51676 0.24945 0.51685 0.25039 0.51662 0.24830 0.50409 0.22040 0.50007 0.22906 0.51536 0.27009 0.51633 0.26180 0.51648 0.26206 0.49602 0.20009 0.49559 0.19627 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 N N C C C C C C C C C C C C C H H H H H H H H H H H H -0.565021 -0.705211 -0.423750 0.317650 0.272834 0.144377 0.189902 -0.646276 -0.379855 -0.434366 -0.405877 0.542711 -0.448528 -0.247336 -0.232500 0.243439 0.259878 0.233795 0.232755 0.235082 0.275506 0.270872 0.214558 0.221864 0.221464 0.303891 0.308142 0.00000 -7.53612638e-01 2.11107792e-01 1.51337027e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.9155 0.5366 0.3847 2.0261 -64.1652 -77.3973 -92.4260 3.6267 -0.1100 -1.8240 13.8310 0.5989 -14.4299 3.6267 -0.1100 -1.8240 -92.5636 -16.7557 10.8566 12.9997 -2.1031 6.2139 4.6697 6.8079 6.5209 2.2876 -2473.4222 -998.2670 -137.6659 -18.6572 2.7090 48.5531 9.6585 21.4143 28.9080 -629.5670 -661.7394 -200.9546 -21.8177 10.4532 0.0220 0 -611.2780846 3.006E-9 2.124E-5 10.2830042,0.4452528,-10.728257,2.6963329,-0.081793,-1.3560754 C01 [X(C13H12N2)] -0.7536126 0.2111078 0.151337 @ -0.000005506 0.000029611 0.000008650 0.000016516 0.000018216 0.000045162 0.000020215 0.000003721 -0.000003464 0.000027507 0.000034546 0.000016756 -0.000004366 -0.000004428 -0.000030271 -0.000035565 0.000000605 0.000002276 0.000004812 -0.000007937 0.000005434 0.000060068 0.000010814 0.000018433 0.000033520 -0.000007945 -0.000003949 -0.000041546 0.000004219 -0.000015837 -0.000021108 0.000007535 0.000002815 -0.000097240 -0.000035760 -0.000051934 -0.000013264 0.000025273 0.000010306 0.000020110 -0.000019636 0.000008480 0.000012378 0.000003292 -0.000008757 0.000003416 -0.000008286 0.000006426 -0.000026187 -0.000000138 -0.000006247 -0.000009464 -0.000008954 0.000000280 0.000022686 0.000003195 0.000003459 0.000011859 -0.000014291 -0.000002920 0.000006584 -0.000004405 0.000011080 -0.000021199 -0.000015325 -0.000000233 0.000009220 -0.000015101 -0.000000354 -0.000002127 0.000015213 -0.000002275 -0.000009847 -0.000015170 -0.000001703 0.000018609 0.000008334 -0.000012167 0.000019919 -0.000007198 0.000000555 184.15249999999997 AuxInfo=1/0/N:15,14,11,10,13,9,8,12,7,6,5,4,3,2,1/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/rA:27NNCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5s6;s4;s6;s5;s7;s2s8;s9s12;s10;s11s14;s3;s8;s9;s10;s11;s1;s1;s13;s14;s15;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000245101 EM64L-G09RevD.01 22-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C13H12N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 184.15249999999997 0 1 AuxInfo=1/0/N:15,14,11,10,13,9,8,12,7,6,5,4,3,2,1/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/rA:27NNCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5s6;s4;s6;s5;s7;s2s8;s9s12;s10;s11s14;s3;s8;s9;s10;s11;s1;s1;s13;s14;s15;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19368.inp" -scrdir="/scratch/" chk=000245101-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000245101 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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 0.000023 0.014062 0.002044 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.676290e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 897.9854652685 174 408 174 52 52 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 0 184.15249999999997 AuxInfo=1/0/N:15,14,11,10,13,9,8,12,7,6,5,4,3,2,1/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/rA:27NNCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5s6;s4;s6;s5;s7;s2s8;s9s12;s10;s11s14;s3;s8;s9;s10;s11;s1;s1;s13;s14;s15;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.463561 0.000000 1.477770 5.080067 0.000000 2.508218 3.716122 1.533150 0.000000 2.596398 6.092805 1.545158 2.388491 0.000000 3.583031 4.239839 2.433257 1.426451 2.357394 0.000000 3.622560 5.690391 2.440782 2.359380 1.428783 1.475381 0.000000 3.139863 2.452253 2.631035 1.397605 3.762573 2.467449 3.692643 0.000000 4.809088 3.743646 3.763840 2.449913 3.746609 1.412136 2.636741 2.854692 0.000000 3.313120 7.484318 2.661349 3.771576 1.403256 3.691136 2.462394 5.120304 5.031420 0.000000 4.882118 6.836055 3.779456 3.746676 2.463287 2.631454 1.412961 5.030905 3.350461 2.857591 0.000000 4.496472 1.397249 3.903118 2.435898 4.766101 2.842665 4.295370 1.429024 2.470996 6.166898 5.445531 0.000000 5.170128 2.451692 4.327181 2.806724 4.742324 2.438899 3.869142 2.466449 1.410248 6.112449 4.738049 1.429063 0.000000 4.651127 8.387846 3.919296 4.759247 2.433810 4.278976 2.824979 6.153374 5.433822 1.420263 2.463630 7.014768 6.693022 0.000000 5.288277 8.103412 4.345818 4.743878 2.815404 3.865773 2.436294 6.111154 4.742539 2.459626 1.416276 6.706737 6.110547 1.416637 0.000000 2.082994 5.372662 1.110654 2.164660 2.169213 3.101324 3.107945 3.005570 4.355895 3.025260 4.371230 4.298888 4.826937 4.309723 4.843024 0.000000 2.994326 2.710904 2.896545 2.166032 4.292015 3.457122 4.521814 1.096237 3.950714 5.543969 5.911246 2.202557 3.467600 6.724307 6.872227 3.082190 0.000000 5.711780 4.620225 4.621016 3.452724 4.291920 2.188041 2.965080 3.950730 1.096113 5.425656 3.199833 3.458417 2.170715 5.550673 4.609685 5.216401 5.046753 0.000000 3.229358 8.001501 2.949133 4.323121 2.180233 4.536179 3.461707 5.565970 5.925704 1.097351 3.954921 6.757977 6.891910 2.186871 3.453124 3.115845 5.791695 6.417852 0.000000 5.758287 6.901442 4.629163 4.285249 3.463517 2.955743 2.189202 5.420795 3.195830 3.953723 1.096160 5.556467 4.598562 3.454747 2.183154 5.226024 6.402452 2.693552 5.051036 0.000000 1.025290 6.405619 2.112568 3.416397 2.970778 4.428208 4.226491 4.080886 5.725097 3.276185 5.374746 5.470623 6.150932 4.658691 5.537634 2.368004 3.826391 6.587589 2.853915 6.343064 0.000000 1.026111 5.540259 2.102757 2.778048 2.861075 3.647374 3.685834 3.378907 4.774400 3.547404 4.846984 4.577896 5.151844 4.734544 5.271731 2.973275 3.349004 5.617217 3.575745 5.662756 1.698896 0.000000 6.244566 2.680444 5.423543 3.903941 5.777480 3.434014 4.794614 3.457011 2.175797 7.124313 5.487662 2.184891 1.097269 7.605143 6.894630 5.903618 4.372704 2.496241 7.943478 5.159741 7.234338 6.179350 0.000000 5.414007 9.456944 4.833972 5.798078 3.428916 5.373298 3.920867 7.184509 6.524292 2.185368 3.451836 8.091415 7.788709 1.095946 2.179176 5.139160 7.694587 6.603549 2.518183 4.352888 5.252277 5.495638 8.697004 0.000000 6.364656 9.010768 5.441026 5.777562 3.911611 4.790432 3.431035 7.122586 5.492667 3.448847 2.178225 7.618559 6.894061 2.176683 1.096263 5.919465 7.923870 5.171861 4.352831 2.509213 6.589488 6.301658 7.581827 2.500244 0.000000 6.415022 1.015473 5.973364 4.538832 6.870212 4.835151 6.309402 3.377057 4.068136 8.271619 7.338334 2.107410 2.665139 9.080341 8.668191 6.288985 3.723445 4.770669 8.858028 7.261527 7.376070 6.434853 2.459389 10.164954 9.510884 0.000000 5.404446 1.015490 5.226446 4.049186 6.425176 4.843473 6.232241 2.663175 4.570588 7.778797 7.473023 2.105633 3.375573 8.804367 8.666597 5.425855 2.490572 5.517848 8.170319 7.650336 6.277935 5.540950 3.693245 9.843362 9.627349 1.744117 0.000000 C13H12N2 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 0 184.15249999999997 AuxInfo=1/0/N:15,14,11,10,13,9,8,12,7,6,5,4,3,2,1/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/rA:27NNCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5s6;s4;s6;s5;s7;s2s8;s9s12;s10;s11s14;s3;s8;s9;s10;s11;s1;s1;s13;s14;s15;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3415046 0.4081808 0.3179008 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= 6555 NPrTT= 33762 LenC2= 6102 LenP2D= 20933. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 3.06D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 170 170 170 170 170 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -611.050769519945 -611.132356883074 -0.081587363129 -611.269140869009 -0.136783985935 -611.272167530720 -0.003026661711 -611.277181967429 -0.005014436709 -611.278044385364 -0.000862417935 -611.278062157814 -0.000017772450 -611.278070676396 -0.000008518582 -611.278089465290 -0.000018788895 -611.278089470022 -0.000000004732 -611.278089687131 -0.000000217109 -611.278089810847 -0.000000123716 -611.278089820081 -0.000000009233 -611.278089820367 -0.000000000287 -611.278089820471 -0.000000000103 -611.278089820471 0.000000000000 -611.278089820 16 6.081109542946e+02 -3.217250661100e+03 1.099876151716e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=118699333. IVT= 111808 IEndB= 111808 NGot= 939524096 MDV= 823504364 LenX= 823504364 LenY= 823473647 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= 15225 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= 939523648 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=118595571. 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= 15225 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= 7.55D-15 1.19D-09 XBig12= 8.12D+02 2.38D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 7.55D-15 1.19D-09 XBig12= 1.01D+02 2.54D+00. 81 vectors produced by pass 2 Test12= 7.55D-15 1.19D-09 XBig12= 5.61D-01 8.96D-02. 81 vectors produced by pass 3 Test12= 7.55D-15 1.19D-09 XBig12= 2.44D-04 1.69D-03. 59 vectors produced by pass 4 Test12= 7.55D-15 1.19D-09 XBig12= 3.90D-08 1.91D-05. 8 vectors produced by pass 5 Test12= 7.55D-15 1.19D-09 XBig12= 5.66D-12 1.95D-07. 2 vectors produced by pass 6 Test12= 7.55D-15 1.19D-09 XBig12= 1.91D-15 4.24D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 393 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 163.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 263.217 -1.879 158.923 -0.858 -6.629 69.628 520.929 -7.039 335.721 -2.884 -22.590 109.930 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1393.500S 2018-01-22T22:56:20.000+01:00 -14.00539 -13.97364 -9.94657 -9.93290 -9.90157 -9.89849 -9.89812 -9.89729 -9.89705 -9.89567 -9.89528 -9.89486 -9.89484 -9.89266 -9.89054 -0.83707 -0.81445 -0.77353 -0.75024 -0.70120 -0.67575 -0.66333 -0.63125 -0.60181 -0.56360 -0.52975 -0.51756 -0.51181 -0.46964 -0.46329 -0.45209 -0.43821 -0.41657 -0.39982 -0.38493 -0.38331 -0.37413 -0.37031 -0.35696 -0.34766 -0.33129 -0.31848 -0.31532 -0.30338 -0.28710 -0.28238 -0.27265 -0.21873 -0.21678 -0.21313 -0.17618 -0.15773 -0.04486 -0.03902 -0.01762 0.01768 0.05979 0.07065 0.09452 0.10340 0.10566 0.10932 0.12518 0.13456 0.13611 0.14722 0.14842 0.15810 0.16466 0.17616 0.18485 0.19700 0.20491 0.22258 0.22969 0.23285 0.23880 0.25468 0.26403 0.27359 0.27863 0.28414 0.29370 0.29664 0.30392 0.32505 0.32973 0.33817 0.33991 0.34104 0.35555 0.36415 0.36962 0.37477 0.38660 0.39082 0.39828 0.40164 0.40657 0.41550 0.41952 0.42749 0.43415 0.43901 0.44909 0.45775 0.46180 0.46724 0.48373 0.48787 0.49727 0.51446 0.53712 0.54795 0.55259 0.57177 0.57932 0.60620 0.60865 0.62032 0.63227 0.64786 0.65968 0.68109 0.69932 0.72825 0.74630 0.75041 0.77630 0.82506 0.84445 0.84526 0.88634 0.91083 0.92243 0.93918 0.96035 0.96925 0.97926 0.99480 1.00726 1.01703 1.02441 1.04280 1.04853 1.14532 1.15689 1.17185 1.19054 1.20732 1.22039 1.24805 1.28328 1.33356 1.38167 1.42110 1.45334 1.46956 1.49038 22.28218 22.45964 22.53879 22.58844 22.60178 22.63336 22.67072 22.68633 22.72335 22.74232 22.74973 22.80304 22.83283 31.47739 31.49733 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 N N C C C C C C C C C C C C C H H H H H H H H H H H H -0.565029 -0.705196 -0.423725 0.317665 0.272739 0.144424 0.189911 -0.646318 -0.379882 -0.434344 -0.405895 0.542682 -0.448506 -0.247326 -0.232493 0.243441 0.259894 0.233804 0.232767 0.235089 0.275514 0.270877 0.214549 0.221862 0.221461 0.303891 0.308144 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 N N C C C C C C C C C C C C C -0.018637 -0.093161 -0.180284 0.317665 0.272739 0.144424 0.189911 -0.386424 -0.146079 -0.201577 -0.170806 0.542682 -0.233957 -0.025464 -0.011032 0.00000 -7.53619190e-01 2.12539988e-01 1.49802516e-01 2.63217050e+02 -1.87889169e+00 1.58923458e+02 -8.57592538e-01 -6.62875114e+00 6.96280281e+01 -5.9489 -0.0009 0.0000 0.0005 3.4427 9.7646 66.7666 111.7516 129.0906 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 66.7633 111.7476 129.0898 173.9942 180.7286 235.9301 270.7797 331.9188 340.3090 356.7354 369.7629 378.5975 397.7639 442.2198 463.9737 520.5400 545.4242 557.3222 583.1552 597.9496 655.1894 663.5760 717.7852 723.0489 743.7707 765.1854 782.6339 817.9575 833.5726 873.4304 887.0355 925.9674 939.1332 940.5011 978.4929 992.7704 1023.3892 1033.8231 1042.7745 1099.9645 1131.6896 1137.3262 1155.0822 1167.1452 1183.7848 1203.4578 1227.6565 1276.4324 1300.8434 1323.6522 1348.9096 1377.6879 1397.5414 1442.9847 1459.6885 1473.2115 1498.5655 1588.6786 1593.4159 1614.7755 1631.8408 1640.1030 1646.0035 2963.5867 3109.9107 3115.0461 3121.0644 3130.9685 3136.1764 3140.8440 3156.8460 3442.7574 3566.7844 3573.6193 3707.9383 4.3597 3.5004 3.4279 4.1865 3.7964 2.9780 1.3289 3.7259 3.5069 1.3436 2.6801 1.1490 3.8907 2.8448 3.4862 4.3916 4.6241 3.1745 3.3563 3.3027 2.6659 3.1078 4.4212 4.7746 1.6343 3.4420 2.3936 1.6008 3.2267 1.5327 1.5819 2.8342 1.4276 1.3860 1.3205 6.4712 2.0017 1.5028 2.8326 1.7964 1.3974 1.6808 1.4441 1.1955 2.2576 1.5976 1.6157 1.5992 1.8333 2.1340 1.6454 7.5810 3.3822 2.6032 2.9958 4.8261 4.3320 7.3270 6.6226 6.9916 1.5508 1.1936 2.3460 1.0820 1.0872 1.0869 1.0876 1.0919 1.0937 1.0964 1.1000 1.0446 1.0448 1.0977 1.1040 0.0114 0.0258 0.0337 0.0747 0.0731 0.0977 0.0574 0.2418 0.2393 0.1007 0.2159 0.0970 0.3627 0.3278 0.4422 0.7011 0.8105 0.5810 0.6725 0.6957 0.6743 0.8063 1.3421 1.4707 0.5327 1.1874 0.8638 0.6310 1.3210 0.6889 0.7334 1.4318 0.7418 0.7223 0.7449 3.7578 1.2352 0.9463 1.8147 1.2806 1.0544 1.2810 1.1352 0.9595 1.8640 1.3633 1.4347 1.5352 1.8278 2.2029 1.7639 8.4777 3.8920 3.1937 3.7608 6.1712 5.7318 10.8955 9.9069 10.7412 2.4331 1.8917 3.7449 5.5990 6.1950 6.2141 6.2420 6.3066 6.3378 6.3726 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