Gaussian 09 GINC-KIMIK2024 CBGUSER 000252910 EM64L-G09RevD.01 15-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 238.1799999999999 0 1 AuxInfo=1/0/N:12,19,17,18,14,13,15,16,11,10,9,6,5,7,8,4,3,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,19.1/rA:32O1NNN2C3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s3;s5;s2s4s6;s1s2s3;s2;s5;s6;s3;s10;s11s13;s9;s9;s15;s16;s17s18;s10;s11;s12;s12;s12;s13;s14;s15;s16;s4;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1864.inp" -scrdir="/scratch/" chk=000252910.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 000252910 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 2 2 3 3 3 4 4 5 5 6 6 9 9 10 10 11 11 12 12 12 13 13 14 15 15 16 16 17 17 18 18 19 8 7 8 9 5 8 12 7 29 6 10 7 11 15 16 13 20 14 21 22 23 24 14 25 26 17 27 18 28 19 30 19 31 32 1.2167 1.4417 1.4164 1.4668 1.4098 1.4306 1.4861 1.2945 1.0137 1.415 1.417 1.4816 1.4087 1.4022 1.4021 1.3875 1.0874 1.3887 1.0925 1.1112 1.1026 1.1026 1.4051 1.0916 1.0879 1.3973 1.0882 1.3975 1.088 1.3991 1.089 1.3989 1.0891 1.0882 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 7 7 8 5 5 8 7 3 3 6 5 5 7 2 2 4 1 1 2 2 2 15 5 5 13 6 6 14 3 3 3 22 22 23 10 10 14 11 11 13 9 9 17 9 9 18 15 15 19 16 16 19 17 17 18 2 2 2 3 3 3 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 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 8 9 9 8 12 12 29 6 10 10 7 11 11 4 6 6 2 3 3 15 16 16 13 20 20 14 21 21 22 23 24 23 24 24 14 25 25 13 26 26 17 27 27 18 28 28 19 30 30 19 31 31 18 32 32 124.1268 118.9926 116.8806 122.9166 120.6412 116.4422 119.9874 118.8326 121.1212 120.0462 121.9115 118.6838 119.4047 116.3234 115.101 128.5756 122.5682 120.3264 117.1054 119.2279 119.0518 121.7194 119.7342 120.6569 119.6088 121.1813 119.532 119.2866 110.0841 110.7354 110.7231 107.6574 107.653 109.8898 120.6818 119.7846 119.5336 119.6725 120.4059 119.9215 118.6468 120.5539 120.7912 118.6513 120.6839 120.6639 120.4013 119.6165 119.9822 120.3946 119.6076 119.9978 120.1858 119.9038 119.9103 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D75 D76 D77 D78 D79 D80 8 8 9 9 7 7 9 9 7 7 8 8 8 8 12 12 5 5 12 12 5 5 5 8 8 8 29 29 3 3 10 10 3 3 6 6 5 5 11 11 5 5 7 7 2 2 16 16 2 2 15 15 5 5 20 20 6 6 21 21 10 10 25 25 9 9 27 27 9 9 28 28 15 15 30 30 16 16 31 31 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 7 7 7 7 8 8 8 8 9 9 9 9 5 5 5 5 8 8 8 8 12 12 12 12 12 12 7 7 6 6 6 6 10 10 10 10 7 7 7 7 11 11 11 11 15 15 15 15 16 16 16 16 13 13 13 13 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 4 6 4 6 1 3 1 3 15 16 15 16 6 10 6 10 1 2 1 2 22 23 24 22 23 24 2 6 7 11 7 11 13 20 13 20 2 4 2 4 14 21 14 21 17 27 17 27 18 28 18 28 14 25 14 25 13 26 13 26 11 26 11 26 19 30 19 30 19 31 19 31 18 32 18 32 17 32 17 32 179.3147 -0.711 -0.6885 179.2858 -179.897 0.0971 0.1063 -179.8997 74.4643 -105.8632 -105.5387 74.1337 -0.4228 179.5192 179.5972 -0.4607 -179.4961 0.5097 0.4846 -179.5096 -179.7246 61.3447 -60.807 0.2943 -118.6364 119.2118 179.6219 -0.3484 -0.264 179.7836 179.7933 -0.1591 -179.8416 0.1229 0.0998 -179.9357 0.7929 -179.2366 -179.255 0.7156 0.1142 -179.8737 -179.8395 0.1726 179.5714 -1.4617 -0.0919 178.8749 -179.3852 0.2759 0.2787 179.9398 0.0082 179.9873 -179.9566 0.0225 -0.0083 179.9985 179.9797 -0.0136 -0.0543 179.939 179.9665 -0.0402 -0.1619 179.7796 -179.1262 0.8153 -0.2136 179.8275 -179.8748 0.1663 0.2252 -179.8612 -179.7162 0.1975 -0.0332 -179.9469 179.9255 0.0119 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 179 192 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9870 NPrTT= 51159 LenC2= 8881 LenP2D= 29349. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 5.85D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 179 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00101 0.00309 0.00601 0.01117 0.01184 0.01379 0.01595 0.01621 0.01704 0.01811 0.02007 0.02042 0.02064 0.02082 0.02087 0.02098 0.02102 0.02106 0.02113 0.02115 0.02118 0.02125 0.02138 0.02179 0.02507 0.03705 0.04626 0.07156 0.07586 0.14465 0.15034 0.15903 0.15997 0.16000 0.16000 0.16001 0.16002 0.16005 0.16017 0.16035 0.16066 0.16718 0.19455 0.21994 0.22043 0.22079 0.22653 0.24031 0.24563 0.24775 0.24958 0.25064 0.25380 0.26204 0.29096 0.31830 0.32513 0.33278 0.33388 0.33449 0.34514 0.34621 0.34713 0.34921 0.34983 0.35025 0.35041 0.35079 0.35118 0.35307 0.36308 0.39016 0.39497 0.41269 0.41526 0.41739 0.41970 0.42508 0.44335 0.44995 0.45391 0.45831 0.45929 0.46345 0.46624 0.48351 0.50484 0.59846 0.68571 0.89635 RFO step: Lambda=-2.86026260D-08. 1 2 0.00124363 0.00000093 0.00000035 0.00000008 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 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 D75 D76 D77 D78 D79 D80 2.38517 2.70164 2.66647 2.76425 2.66364 2.67833 2.78841 2.48092 1.95819 2.69931 2.68973 2.81461 2.67747 2.66273 2.66275 2.65781 2.06402 2.65710 2.07182 2.07729 2.08802 2.08796 2.67523 2.06986 2.06762 2.66815 2.06905 2.66819 2.06907 2.67251 2.07023 2.67246 2.07023 2.07071 2.19765 2.06060 2.02493 2.14448 2.10181 2.03690 1.97245 2.09083 2.10702 2.08534 2.09962 2.07544 2.10813 2.03800 2.00307 2.24212 2.12778 2.12470 2.03071 2.08639 2.08577 2.11101 2.10105 2.09917 2.08296 2.12228 2.08109 2.07982 1.87413 1.93350 1.93320 1.90622 1.90660 1.90961 2.10300 2.08360 2.09658 2.07926 2.10021 2.10371 2.08475 2.08953 2.10890 2.08478 2.08953 2.10888 2.09646 2.09026 2.09646 2.09643 2.09027 2.09648 2.09293 2.09512 2.09513 3.13625 -0.00561 -0.00338 3.13794 -3.13914 0.00235 0.00053 -3.14117 1.56928 -1.57551 -1.57054 1.56785 -0.00314 3.13864 3.14012 -0.00129 -3.13937 0.00233 0.00062 -3.14087 -3.14070 1.06225 -1.06017 0.00246 -2.07778 2.08299 -3.14145 0.00045 -0.00052 3.14087 3.14089 -0.00091 -3.14125 0.00015 0.00054 -3.14125 0.00452 -3.13738 -3.13686 0.00442 0.00069 -3.14070 -3.14111 0.00069 3.13707 -0.00725 -0.00128 3.13759 -3.13706 0.00710 0.00129 -3.13774 0.00008 3.14151 -3.14132 0.00011 -0.00007 -3.14150 3.14131 -0.00012 -0.00032 3.14111 3.14144 -0.00031 0.00073 -3.14037 -3.13811 0.00398 -0.00074 3.14027 3.13825 -0.00392 -0.00020 -3.14074 3.14090 0.00036 0.00021 3.14075 -3.14080 -0.00026 0.00002 0.00000 0.00005 0.00004 0.00003 -0.00002 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00003 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00003 0.00002 0.00001 0.00002 -0.00002 0.00000 -0.00001 -0.00002 0.00000 0.00002 0.00001 -0.00002 0.00001 0.00002 0.00002 -0.00004 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00006 -0.00008 0.00005 0.00003 -0.00001 0.00002 0.00004 -0.00003 0.00001 -0.00003 -0.00007 -0.00001 -0.00003 -0.00003 -0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 -0.00006 0.00005 -0.00001 -0.00002 0.00003 0.00008 -0.00002 0.00000 0.00002 -0.00001 -0.00001 0.00002 -0.00007 0.00003 0.00004 0.00000 -0.00001 0.00000 -0.00008 0.00001 0.00007 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00002 -0.00004 0.00001 0.00004 -0.00004 0.00005 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00003 0.00000 0.00003 -0.00006 0.00005 0.00001 -0.00002 0.00002 -0.00001 0.00001 0.00002 -0.00003 0.00002 -0.00001 -0.00001 0.00073 0.00093 0.00039 0.00058 -0.00030 -0.00038 0.00004 -0.00004 0.00049 0.00052 0.00017 0.00021 0.00048 0.00050 0.00015 0.00016 -0.00046 -0.00037 -0.00013 -0.00005 -0.00009 -0.00010 -0.00014 -0.00040 -0.00041 -0.00046 0.00016 -0.00006 0.00012 0.00013 0.00011 0.00012 -0.00006 -0.00002 -0.00005 -0.00001 -0.00077 -0.00055 -0.00077 -0.00055 -0.00011 -0.00013 -0.00010 -0.00013 0.00003 0.00010 0.00000 0.00007 -0.00004 0.00001 0.00000 0.00005 -0.00003 0.00002 -0.00007 -0.00003 0.00003 0.00000 0.00006 0.00003 0.00004 0.00007 -0.00001 0.00002 -0.00001 0.00000 -0.00007 -0.00007 0.00001 -0.00001 -0.00004 -0.00007 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00004 0.00002 0.00003 0.00004 0.00002 0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 0.00004 0.00002 0.00002 0.00001 0.00003 -0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00000 0.00003 0.00000 0.00001 -0.00003 0.00005 -0.00002 0.00002 0.00001 -0.00003 -0.00014 -0.00002 0.00002 0.00000 0.00000 -0.00002 0.00002 0.00004 0.00002 -0.00006 -0.00001 0.00000 0.00001 -0.00006 0.00006 0.00000 0.00001 0.00001 -0.00002 0.00002 0.00000 -0.00002 0.00000 -0.00003 0.00002 0.00003 -0.00003 0.00000 -0.00001 0.00001 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 0.00001 0.00000 0.00000 0.00000 0.00119 0.00104 0.00078 0.00063 -0.00050 -0.00041 -0.00010 0.00000 0.00040 0.00038 0.00003 0.00001 0.00062 0.00054 0.00031 0.00023 -0.00039 -0.00048 -0.00009 -0.00018 -0.00012 -0.00015 -0.00015 -0.00041 -0.00044 -0.00044 -0.00020 -0.00003 0.00009 0.00011 0.00017 0.00019 -0.00004 -0.00002 -0.00012 -0.00010 -0.00085 -0.00102 -0.00088 -0.00104 -0.00013 -0.00018 -0.00011 -0.00016 0.00001 0.00000 0.00003 0.00002 0.00001 -0.00003 -0.00001 -0.00005 -0.00002 0.00001 -0.00004 -0.00001 -0.00001 -0.00002 0.00005 0.00003 0.00008 0.00010 0.00006 0.00008 -0.00001 -0.00001 0.00000 0.00000 -0.00003 0.00003 0.00001 0.00007 -0.00004 -0.00002 -0.00004 -0.00002 0.00006 0.00004 -0.00001 -0.00003 0.00002 -0.00004 -0.00005 0.00008 0.00005 -0.00001 0.00002 0.00004 -0.00001 0.00003 -0.00001 -0.00004 0.00001 -0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00003 0.00001 -0.00001 0.00000 -0.00006 -0.00004 0.00002 0.00002 -0.00001 -0.00003 0.00004 -0.00003 0.00005 -0.00002 0.00000 -0.00001 0.00002 -0.00014 0.00006 0.00007 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00002 -0.00002 -0.00006 0.00003 0.00007 -0.00008 0.00005 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00003 0.00000 0.00003 -0.00006 0.00004 0.00001 -0.00002 0.00002 0.00000 0.00001 0.00001 -0.00002 0.00002 -0.00001 -0.00001 0.00192 0.00197 0.00116 0.00121 -0.00080 -0.00079 -0.00005 -0.00004 0.00089 0.00090 0.00020 0.00022 0.00111 0.00104 0.00046 0.00039 -0.00084 -0.00085 -0.00022 -0.00023 -0.00021 -0.00024 -0.00029 -0.00081 -0.00085 -0.00090 -0.00004 -0.00009 0.00021 0.00024 0.00028 0.00031 -0.00011 -0.00004 -0.00017 -0.00011 -0.00162 -0.00157 -0.00165 -0.00160 -0.00024 -0.00032 -0.00021 -0.00029 0.00005 0.00010 0.00003 0.00009 -0.00003 -0.00002 -0.00001 0.00000 -0.00004 0.00002 -0.00011 -0.00004 0.00003 -0.00002 0.00010 0.00006 0.00011 0.00016 0.00005 0.00010 -0.00001 -0.00001 -0.00007 -0.00007 -0.00002 0.00002 -0.00004 0.00001 -0.00003 -0.00001 -0.00003 -0.00001 0.00004 0.00003 0.00000 -0.00002 2.38519 2.70160 2.66642 2.76434 2.66370 2.67832 2.78843 2.48096 1.95819 2.69933 2.68972 2.81457 2.67748 2.66272 2.66273 2.65782 2.06401 2.65710 2.07181 2.07730 2.08799 2.08796 2.67522 2.06986 2.06762 2.66816 2.06904 2.66820 2.06905 2.67250 2.07022 2.67247 2.07023 2.07072 2.19763 2.06059 2.02496 2.14449 2.10179 2.03690 1.97239 2.09079 2.10704 2.08536 2.09961 2.07541 2.10817 2.03797 2.00312 2.24210 2.12778 2.12469 2.03072 2.08626 2.08584 2.11109 2.10105 2.09918 2.08295 2.12229 2.08109 2.07981 1.87411 1.93344 1.93323 1.90629 1.90652 1.90966 2.10299 2.08361 2.09658 2.07927 2.10020 2.10371 2.08472 2.08953 2.10893 2.08472 2.08957 2.10889 2.09645 2.09028 2.09646 2.09644 2.09029 2.09646 2.09295 2.09511 2.09512 3.13818 -0.00364 -0.00222 3.13915 -3.13994 0.00156 0.00047 -3.14121 1.57017 -1.57461 -1.57034 1.56807 -0.00204 3.13968 3.14057 -0.00090 -3.14021 0.00148 0.00040 -3.14110 -3.14091 1.06200 -1.06046 0.00164 -2.07863 2.08209 -3.14149 0.00036 -0.00030 3.14112 3.14117 -0.00060 -3.14135 0.00011 0.00036 -3.14136 0.00290 -3.13895 -3.13851 0.00282 0.00045 -3.14101 -3.14132 0.00041 3.13711 -0.00715 -0.00125 3.13767 -3.13709 0.00708 0.00127 -3.13774 0.00004 3.14153 -3.14143 0.00006 -0.00005 -3.14153 3.14141 -0.00007 -0.00020 3.14128 3.14149 -0.00021 0.00072 -3.14038 -3.13818 0.00391 -0.00077 3.14029 3.13822 -0.00392 -0.00023 -3.14075 3.14087 0.00034 0.00025 3.14078 -3.14080 -0.00027 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000047 0.000010 0.009112 0.001244 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.238173e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 2 2 3 3 3 4 4 5 5 6 6 9 9 10 10 11 11 12 12 12 13 13 14 15 15 16 16 17 17 18 18 19 8 7 8 9 5 8 12 7 29 6 10 7 11 15 16 13 20 14 21 22 23 24 14 25 26 17 27 18 28 19 30 19 31 32 1.2622 1.4296 1.411 1.4628 1.4095 1.4173 1.4756 1.3128 1.0362 1.4284 1.4233 1.4894 1.4169 1.4091 1.4091 1.4065 1.0922 1.4061 1.0964 1.0993 1.1049 1.1049 1.4157 1.0953 1.0941 1.4119 1.0949 1.4119 1.0949 1.4142 1.0955 1.4142 1.0955 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 7 7 8 5 5 8 7 3 3 6 5 5 7 2 2 4 1 1 2 2 2 15 5 5 13 6 6 14 3 3 3 22 22 23 10 10 14 11 11 13 9 9 17 9 9 18 15 15 19 16 16 19 17 17 18 2 2 2 3 3 3 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 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 8 9 9 8 12 12 29 6 10 10 7 11 11 4 6 6 2 3 3 15 16 16 13 20 20 14 21 21 22 23 24 23 24 24 14 25 25 13 26 26 17 27 27 18 28 28 19 30 30 19 31 31 18 32 32 125.9162 118.0638 116.02 122.8694 120.4246 116.706 113.0131 119.7958 120.7231 119.4811 120.2994 118.9139 120.7868 116.7686 114.7674 128.4639 121.913 121.7361 116.3509 119.5416 119.5059 120.9522 120.3815 120.2735 119.345 121.5975 119.2376 119.165 107.3795 110.7814 110.7639 109.2181 109.2402 109.4124 120.4929 119.3816 120.1255 119.1331 120.3334 120.5335 119.4476 119.7212 120.8309 119.4489 119.7212 120.8297 120.1185 119.763 120.1185 120.1165 119.7639 120.1196 119.9162 120.0415 120.0423 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D74 D75 D76 D77 D78 D79 8 8 9 9 7 7 9 9 7 7 8 8 8 8 12 12 5 5 12 12 5 5 5 8 8 8 29 29 3 3 10 10 3 3 6 6 5 5 11 11 5 5 7 7 2 2 16 16 2 2 15 15 5 5 20 20 6 6 21 21 10 10 25 25 9 9 27 27 9 9 28 28 15 15 30 30 16 16 31 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 7 7 7 7 8 8 8 8 9 9 9 9 5 5 5 5 8 8 8 8 12 12 12 12 12 12 7 7 6 6 6 6 10 10 10 10 7 7 7 7 11 11 11 11 15 15 15 15 16 16 16 16 13 13 13 13 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 4 6 4 6 1 3 1 3 15 16 15 16 6 10 6 10 1 2 1 2 22 23 24 22 23 24 2 6 7 11 7 11 13 20 13 20 2 4 2 4 14 21 14 21 17 27 17 27 18 28 18 28 14 25 14 25 13 26 13 26 11 26 11 26 19 30 19 30 19 31 19 31 18 32 18 32 17 32 17 179.694 -0.3215 -0.1936 179.7909 -179.8593 0.1345 0.0303 -179.9758 89.9132 -90.27 -89.9855 89.8313 -0.18 179.8309 179.9153 -0.0737 -179.8726 0.1335 0.0354 -179.9585 -179.949 60.8623 -60.7434 0.1407 -119.0481 119.3463 -179.9921 0.0259 -0.0296 179.9588 179.9597 -0.052 -179.9802 0.0087 0.0307 -179.9804 0.2591 -179.7586 -179.7291 0.2532 0.0393 -179.9486 -179.9724 0.0397 179.7407 -0.4154 -0.0734 179.7705 -179.7404 0.4068 0.0738 -179.7791 0.0047 179.9951 -179.9843 0.0061 -0.0042 -179.9949 179.9836 -0.007 -0.0181 179.9725 179.9915 -0.0179 0.0417 -179.9302 -179.8004 0.2278 -0.0426 179.924 179.8086 -0.2248 -0.0116 -179.9514 179.9602 0.0204 0.012 179.9518 -179.9545 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 238.1799999999999 AuxInfo=1/0/N:12,19,17,18,14,13,15,16,11,10,9,6,5,7,8,4,3,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,19.1/rA:32O1NNN2C3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s3;s5;s2s4s6;s1s2s3;s2;s5;s6;s3;s10;s11s13;s9;s9;s15;s16;s17s18;s10;s11;s12;s12;s12;s13;s14;s15;s16;s4;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.311217 0.000000 2.298869 2.428858 0.000000 4.636964 2.325801 4.167380 0.000000 3.590411 2.843141 1.409759 3.757655 0.000000 4.086099 2.466948 2.431810 2.502549 1.415012 0.000000 3.635682 1.441682 2.878154 1.294509 2.532556 1.481601 0.000000 1.216678 1.416378 1.430636 3.652334 2.495221 2.869859 2.525028 0.000000 2.749121 1.466822 3.758528 2.729480 4.309480 3.824077 2.505989 2.456903 0.000000 4.760538 4.260101 2.461735 4.952271 1.416973 2.453142 3.824397 3.788285 5.726323 0.000000 5.494462 3.764313 3.712640 2.988235 2.429062 1.408735 2.495834 4.278454 4.997597 2.800664 0.000000 2.721235 3.769712 1.486110 5.650502 2.516242 3.802803 4.363469 2.479660 4.935990 2.900290 4.945302 0.000000 5.991733 5.095630 3.721119 5.187544 2.425565 2.813727 4.295011 4.920748 6.538339 1.387540 2.415558 4.287828 0.000000 6.306293 4.903844 4.217044 4.376121 2.807414 2.436967 3.781070 5.126025 6.238962 2.426816 1.388708 5.147563 1.405144 0.000000 3.615664 2.475113 4.666285 3.133013 5.150790 4.567029 3.222558 3.422885 1.402168 6.538332 5.615851 5.810146 7.278198 6.888402 0.000000 3.163310 2.472848 4.478218 3.599045 5.129352 4.721179 3.469860 3.166251 1.402129 6.511220 5.868821 5.506305 7.355488 7.086414 2.449357 0.000000 4.583227 3.749151 5.954774 4.207039 6.511449 5.907598 4.505480 4.626413 2.407721 7.910346 6.911559 7.017419 8.652506 8.219379 1.397308 2.809434 0.000000 4.237090 3.747838 5.809338 4.563438 6.494772 6.027294 4.685015 4.440826 2.407880 7.888256 7.118047 6.769143 8.717596 8.385606 2.809594 1.397468 2.425405 0.000000 4.841681 4.244434 6.437334 4.817232 7.086431 6.529236 5.106929 5.040047 2.777642 8.502986 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6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.13242 0.85924 0.96932 0.83819 1.21865 1.14126 1.06012 0.34046 0.27966 0.37961 1.15919 0.83094 0.81502 0.78581 0.95997 0.95455 1.16994 0.17183 0.06483 0.46240 1.15915 0.83107 0.81543 0.73801 0.95240 0.95672 1.17986 0.08063 0.09065 0.43591 1.15965 0.83049 0.87648 0.75656 1.14129 0.92323 0.90021 0.33834 0.04276 0.34588 1.17435 0.81385 0.76348 0.34175 0.91179 0.87533 0.79979 -0.07884 -0.08834 0.19428 1.17423 0.81384 0.74695 0.45365 0.90234 0.91694 0.82948 -0.06708 -0.21315 0.23154 1.17444 0.81395 0.77326 0.28283 0.89072 0.86291 0.78500 0.18061 0.03605 0.20231 1.17438 0.81432 0.78764 0.14884 0.85912 0.87120 0.79913 0.10703 0.10764 0.15460 1.17438 0.81397 0.76620 0.32648 0.77982 0.84134 0.94684 -0.16436 0.15851 -0.18376 1.17429 0.81406 0.74880 0.52102 0.90281 0.95210 0.79608 0.04238 0.13993 0.26407 1.17435 0.81399 0.75319 0.53659 0.93419 0.93791 0.75518 0.03955 0.12293 0.23490 1.17423 0.81436 0.73074 0.72166 0.96017 0.77886 0.95221 0.21494 0.11307 0.19814 1.17440 0.81408 0.75695 0.52780 0.94902 0.92234 0.74423 0.13831 -0.03396 0.23167 1.17434 0.81413 0.75088 0.53239 0.92954 0.93049 0.77552 0.05294 0.08245 0.24270 1.17437 0.81402 0.75813 0.51535 0.93048 0.76862 0.92594 0.06597 0.21656 0.17127 1.17437 0.81402 0.75678 0.51972 0.92936 0.77377 0.92409 0.06750 0.22449 0.15919 1.17438 0.81412 0.75604 0.51299 0.92127 0.77082 0.93129 0.00577 0.24130 0.08964 1.17438 0.81413 0.75605 0.51295 0.92175 0.76946 0.93178 0.01564 0.23110 0.09270 1.17439 0.81415 0.75625 0.52236 0.94291 0.76638 0.91041 0.14389 0.22747 -0.01666 0.51850 0.22499 0.51750 0.27020 0.49738 0.21307 0.51162 0.25285 0.51155 0.25228 0.51733 0.24781 0.51844 0.24416 0.51694 0.23538 0.51678 0.23903 0.50983 0.25046 0.51915 0.25280 0.51907 0.25289 0.51950 0.25074 3.9758 0.3967 -0.0483 3.9958 -90.9518 -108.0381 -107.0177 -4.2001 -0.1058 -2.3708 11.0507 -6.0355 -5.0152 -4.2001 -0.1058 -2.3708 -1.2446 15.5589 2.5062 58.7390 5.3953 1.8830 -31.4610 -3.1527 -2.8365 3.0158 -4594.5368 -1315.5608 -341.1381 -10.3217 6.1897 30.2180 59.5045 18.3225 55.9679 -1107.6382 -936.6637 -311.1945 -10.8305 8.6998 -8.0187 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 238.1799999999999 AuxInfo=1/0/N:12,19,17,18,14,13,15,16,11,10,9,6,5,7,8,4,3,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,19.1/rA:32O1NNN2C3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s3;s5;s2s4s6;s1s2s3;s2;s5;s6;s3;s10;s11s13;s9;s9;s15;s16;s17s18;s10;s11;s12;s12;s12;s13;s14;s15;s16;s4;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.338176 0.000000 2.341753 2.403154 0.000000 4.672494 2.336266 4.187229 0.000000 3.632704 2.809772 1.409538 3.778120 0.000000 4.151137 2.458946 2.455223 2.524788 1.428412 0.000000 3.671208 1.429648 2.880953 1.312848 2.530907 1.489427 0.000000 1.262177 1.411035 1.417310 3.670645 2.482747 2.888963 2.530137 0.000000 2.730802 1.462778 3.724532 2.711709 4.271979 3.808410 2.480180 2.437552 0.000000 4.803994 4.233077 2.462245 4.982304 1.423342 2.463210 3.830409 3.777787 5.695093 0.000000 5.567405 3.773992 3.739838 3.037161 2.450485 1.416855 2.527086 4.305317 5.002341 2.813931 0.000000 2.755249 3.741155 1.475564 5.660076 2.504114 3.811440 4.355992 2.462884 4.900098 2.884353 4.954496 0.000000 6.061347 5.096965 3.745728 5.243508 2.455384 2.837796 4.327216 4.937936 6.536565 1.406450 2.432967 4.290746 0.000000 6.390858 4.922553 4.254216 4.442117 2.844683 2.464172 3.826082 5.160483 6.254725 2.450082 1.406074 5.162961 1.415673 0.000000 3.376592 2.481464 4.551921 3.352134 5.116525 4.640076 3.331530 3.289210 1.409055 6.507593 5.758823 5.636177 7.328806 7.016016 0.000000 3.374404 2.481022 4.550126 3.360033 5.114007 4.638812 3.333938 3.287461 1.409064 6.503903 5.756574 5.634278 7.324755 7.012502 2.452187 0.000000 4.394469 3.773323 5.876750 4.371170 6.495199 5.976773 4.592679 4.542361 2.436210 7.897616 7.043482 6.886148 8.712229 8.344886 1.411922 2.827988 0.000000 4.392815 3.773066 5.875389 4.377254 6.493247 5.975825 4.594456 4.541124 2.436254 7.894607 7.041676 6.884620 8.708855 8.341965 2.828032 1.411944 2.448462 0.000000 4.824482 4.277073 6.439032 4.804603 7.085693 6.544974 5.110413 5.055050 2.814301 8.508462 7.605851 7.433882 9.327686 8.936028 2.448979 2.448953 1.414229 1.414207 0.000000 4.941774 4.871024 2.707424 5.935329 2.187768 3.456566 4.715153 4.122953 6.303341 1.092232 3.906084 2.522828 2.162574 3.434151 7.096126 7.092084 8.473847 8.470494 9.085103 0.000000 6.198619 4.140076 4.624804 2.732197 3.443308 2.174148 2.733836 4.952450 5.145916 3.910278 1.096357 5.931686 3.424614 2.163684 5.825638 5.823969 7.000390 6.999034 7.520318 5.002405 0.000000 2.200041 3.857504 2.086779 6.028067 3.386275 4.541853 4.779634 2.450500 4.751018 3.959847 5.804605 1.099256 5.364651 6.159597 5.405111 5.404399 6.528187 6.527619 7.024191 3.614603 6.711112 0.000000 3.506931 4.386662 2.134267 6.164834 2.825831 4.169026 4.869599 3.195803 5.575007 2.870317 5.167860 1.104930 4.204441 5.200157 6.474297 6.120751 7.702157 7.407928 8.113923 2.323481 6.181512 1.796898 0.000000 3.510290 4.387376 2.134028 6.161511 2.824744 4.167393 4.867709 3.197455 5.576826 2.869481 5.166364 1.104901 4.203439 5.198898 6.125469 6.474120 7.412826 7.703021 8.117038 2.323422 6.180049 1.797120 1.803665 0.000000 6.965850 6.161254 4.624971 6.322135 3.443520 3.933099 5.422524 5.902815 7.609677 2.165516 3.428600 4.915424 1.095322 2.181824 8.391585 8.387004 9.782472 9.778576 10.408583 2.479109 4.332496 6.013779 4.694966 4.694217 0.000000 7.468406 5.899664 5.348346 5.110033 3.938816 3.452958 4.700611 6.229194 7.171536 3.442615 2.174420 6.230272 2.185206 1.094138 7.897242 7.893422 9.190419 9.187170 9.773350 4.337612 2.492964 7.241581 6.220477 6.219329 2.521284 0.000000 3.546840 2.692419 4.421597 3.517881 4.912843 4.493843 3.378881 3.351788 2.171169 6.222772 5.561663 5.466188 7.015887 6.740120 1.094894 3.438980 2.185609 3.922845 3.446371 6.795057 5.678406 5.312245 6.405741 5.765258 8.044451 7.609304 0.000000 3.543065 2.691699 4.418284 3.531268 4.908198 4.491569 3.383126 3.348698 2.171186 6.215939 5.557601 5.462654 7.008420 6.733695 3.438989 1.094905 3.922813 2.185625 3.446351 6.787564 5.675459 5.310871 5.758691 6.403229 8.036011 7.602348 4.334012 0.000000 5.576610 3.248405 4.759123 1.036232 4.058350 2.652931 1.964951 4.486004 3.747762 5.057066 2.637001 6.226117 5.032954 4.004280 4.322646 4.330175 5.301714 5.307877 5.733206 6.092917 2.001776 6.728446 6.654509 6.650107 6.060364 4.488552 4.381557 4.394780 0.000000 5.163962 4.653665 6.646300 5.140612 7.257836 6.745724 5.407802 5.359406 3.429023 8.626670 7.763441 7.600367 9.422989 9.046417 2.174711 3.923503 1.095517 3.442170 2.180610 9.187319 7.689732 7.217253 8.489139 8.016866 10.477828 9.865093 2.516917 5.018315 6.001884 0.000000 5.161404 4.653279 6.644125 5.149829 7.254712 6.744228 5.410489 5.357506 3.429069 8.621755 7.760541 7.597857 9.417437 9.041635 3.923549 2.174742 3.442183 1.095518 2.180603 9.181792 7.687562 7.216280 8.010484 8.488863 10.471352 9.859727 5.018348 2.516940 6.011588 4.349024 0.000000 5.806360 5.372846 7.515634 5.787840 8.181333 7.625977 6.178782 6.121373 3.910076 9.604000 8.655626 8.468132 10.417920 10.000069 3.441531 3.441522 2.179997 2.179986 1.095775 10.172920 8.518055 8.002379 9.145832 9.149234 11.500488 10.815550 4.353287 4.353287 6.670148 2.512524 2.512534 0.000000 0.8439093 0.2483709 0.2064243 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= 212 212 212 212 212 MxSgAt= 32 MxSgA2= 32. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9870 NPrTT= 51159 LenC2= 8888 LenP2D= 29328. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 6.13D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 212 212 212 212 212 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -817.420598137224 -817.157463408916 0.263134728308 -817.712668440196 -0.555205031280 -817.792132443741 -0.079464003544 -817.805451343713 -0.013318899973 -817.812718849290 -0.007267505577 -817.813381908592 -0.000663059302 -817.813395883901 -0.000013975309 -817.813405143049 -0.000009259149 -817.813517892482 -0.000112749433 -817.813517752772 0.000000139710 -817.813518194013 -0.000000441240 -817.813518275014 -0.000000081001 -817.813518310014 -0.000000035000 -817.813518312978 -0.000000002964 -817.813518313121 -0.000000000143 -817.813518313137 -0.000000000016 -817.813518313125 0.000000000012 -817.813518313 18 8.142891810268e+02 -4.596819495318e+03 1.618241561828e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904988. IVT= 161174 IEndB= 161174 NGot= 939524096 MDV= 664728157 LenX= 664728157 LenY= 664681060 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.56418866e+00 1.56055366e-01 -1.90132107e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.041495132 -0.048502571 0.003516259 0.008913535 0.002916157 -0.000291467 -0.001315533 -0.003104324 -0.000076809 -0.022039353 0.000679943 0.000014648 -0.007650940 -0.011439429 0.000815699 -0.002329853 0.005618991 -0.000339520 -0.002352106 -0.010531212 0.000544725 0.036411235 0.040249736 -0.002766373 0.016540270 -0.002116523 -0.000077738 -0.005185708 -0.009205094 0.000555253 -0.006334349 0.005255355 -0.000340068 -0.005784367 -0.001473464 0.000111316 0.012331099 0.003472713 -0.000239262 0.009847975 0.006233461 -0.000328796 0.004592797 -0.000389130 -0.000193390 0.004810060 -0.000643092 -0.000308978 -0.004333023 0.002349696 -0.009309242 -0.005503106 -0.001255129 0.009113800 -0.009450431 0.001084452 0.000390916 0.000419771 -0.003293875 0.000198466 -0.001321133 0.001840753 -0.000112852 0.002516520 0.009461513 -0.000503994 0.002132473 0.000885954 0.000780796 0.002151021 0.000959043 -0.000861275 0.002507978 -0.000965616 0.000051066 0.002556205 0.003660225 -0.000207047 0.003022682 0.000101774 -0.002440626 0.003194987 -0.000936854 0.002850362 0.013088777 0.008146854 -0.000542228 -0.002299084 0.001014292 -0.003783095 -0.002485497 -0.000618853 0.003740880 -0.005157771 0.000544254 0.000038570 0.048502571 0.010008797 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -817.820637688958 -817.820717362851 -0.000079673893 -817.820717267986 0.000000094865 -817.820731482094 -0.000014214108 -817.820730919481 0.000000562613 -817.820731922111 -0.000001002631 -817.820732028592 -0.000000106480 -817.820732092142 -0.000000063550 -817.820732092315 -0.000000000172 -817.820732092722 -0.000000000407 -817.820732092758 -0.000000000035 -817.820732092705 0.000000000053 -817.820732093 12 8.137562177034e+02 -4.586276557039e+03 1.613207948499e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904988. IVT= 161174 IEndB= 161174 NGot= 939524096 MDV= 664728157 LenX= 664728157 LenY= 664681060 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.741376 -14.062534 -14.054947 -13.976731 -10.038475 -9.992355 -9.976972 -9.943382 -9.939500 -9.937137 -9.929224 -9.928752 -9.925754 -9.921609 -9.903002 -9.902968 -9.902573 -9.902336 -9.902152 -0.980041 -0.900720 -0.883926 -0.814913 -0.788893 -0.767846 -0.713354 -0.699828 -0.678126 -0.672252 -0.653653 -0.609786 -0.598284 -0.557828 -0.548690 -0.546339 -0.527960 -0.496409 -0.461866 -0.461061 -0.442178 -0.439689 -0.432498 -0.416686 -0.409479 -0.406291 -0.405193 -0.383204 -0.376339 -0.374873 -0.370081 -0.355611 -0.352490 -0.339077 -0.328577 -0.324643 -0.317708 -0.311770 -0.301327 -0.281528 -0.245580 -0.230419 -0.225565 -0.220782 -0.218059 -0.205315 -0.200102 -0.081514 -0.055971 -0.035330 -0.031099 -0.017126 0.020161 0.060280 0.067322 0.084286 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1.224963 1.267475 1.288385 1.328948 1.331693 1.458231 1.470493 1.507126 1.522043 1.556168 1.723421 22.256902 22.365228 22.416441 22.512270 22.542789 22.552454 22.565863 22.566108 22.619044 22.643936 22.659069 22.675425 22.689091 22.767036 22.780700 31.509752 31.540704 31.571657 41.567690 29.117122 22.045162 22.044065 22.046759 15.958275 15.956106 15.954782 15.955973 15.952724 15.956789 15.954390 15.955627 15.954204 15.955459 15.953366 15.955632 15.955617 15.956229 15.956393 2.244880 2.177039 1.943488 1.934704 1.639176 1.558371 1.607623 1.696195 1.676379 1.612690 1.669371 1.632791 1.747867 1.592243 1.577223 1.450006 1.344481 1.392342 1.220643 1.518348 1.595739 1.148435 1.334230 1.419988 1.272019 1.333251 1.515524 1.327811 1.193979 1.832793 1.177131 1.610084 1.237781 1.587308 1.423868 1.333729 1.051310 1.452728 1.338796 1.369195 1.308670 1.896873 1.791102 1.169558 1.896902 1.786173 1.652595 1.539582 1.670484 1.488947 1.404990 2.002692 1.935648 1.480101 1.669809 1.376852 1.293636 1.636767 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2.777322 3.049776 2.683685 3.039934 3.701953 3.243493 3.790360 4.329914 5.191842 57.409186 57.406556 57.396997 57.409086 57.406126 57.395529 57.406006 57.402136 57.405445 57.393512 57.398304 57.396190 57.395251 57.382663 57.382882 80.072119 80.069457 80.069717 105.843574 8.137562177034D+02 PT3592.900S 2018-02-15T15:01:49.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 O N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.218932 -0.374478 -0.239831 -0.314886 0.292563 0.211253 -0.002084 0.176087 0.540592 -0.355529 -0.302803 -0.658381 -0.224843 -0.285389 -0.340715 -0.343268 -0.217627 -0.219929 -0.241561 0.256509 0.212304 0.289552 0.235530 0.236165 0.234858 0.237407 0.247680 0.244189 0.239709 0.228056 0.228042 0.229760 0.00000 -9.99235 -9.97697 -9.94338 -9.93950 -9.93714 -9.92922 -9.92875 -9.92575 -9.92161 -9.90300 -9.90297 -9.90257 -9.90234 -9.90215 -0.98004 -0.90072 -0.88393 -0.81491 -0.78889 -0.76785 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.13251 0.85917 0.97284 0.85992 1.19505 1.12570 1.06180 0.34991 0.30193 0.39490 1.15917 0.83096 0.81428 0.78290 0.96602 0.95806 1.17025 0.16936 0.05791 0.45930 1.15913 0.83108 0.81640 0.72725 0.95687 0.96402 1.17686 0.07398 0.08283 0.43186 1.15980 0.83032 0.88687 0.79406 1.11207 0.91066 0.89445 0.30813 0.06597 0.34366 1.17436 0.81387 0.76208 0.35650 0.90781 0.87226 0.79968 -0.07618 -0.09303 0.19873 1.17426 0.81386 0.74586 0.46757 0.89830 0.91049 0.82426 -0.07554 -0.20992 0.23404 1.17445 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0.75468 0.90914 0.14038 0.24235 -0.02663 0.51658 0.22975 0.51576 0.27401 0.50140 0.20713 0.51062 0.25425 0.51063 0.25425 0.51525 0.25123 0.51512 0.24911 0.51411 0.24970 0.51410 0.24972 0.50602 0.26602 0.51593 0.25975 0.51593 0.25975 0.51600 0.25812 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 O N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.253739 -0.368202 -0.220277 -0.305986 0.283916 0.216825 -0.013918 0.185457 0.536585 -0.350293 -0.289441 -0.655461 -0.226973 -0.282415 -0.322413 -0.322968 -0.222249 -0.222125 -0.236086 0.253666 0.210229 0.291470 0.235129 0.235124 0.233523 0.235766 0.236189 0.236180 0.227957 0.224325 0.224327 0.225876 0.00000 1.70418863e+00 1.55346784e-01 -2.79360992e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.3316 0.3949 -0.0071 4.3496 -89.9987 -110.2183 -106.9409 -4.0403 -0.0233 0.0430 12.3873 -7.8324 -4.5549 -4.0403 -0.0233 0.0430 1.4823 15.1270 0.8779 64.1066 7.1147 0.0946 -33.2736 -3.4025 -0.1398 -0.5998 -4573.5574 -1341.4222 -345.0779 -19.0498 5.3232 29.5153 2.4229 6.4141 3.9710 -1115.7890 -936.3629 -318.2121 1.2580 1.5851 -12.6411 0 -817.8207321 5.168E-9 1.826E-5 9.2096658,-5.8231745,-3.3864913,-3.0038723,-0.017352,0.0319942 C01 [X(C15H13N3O1)] 1.7041886 0.1553468 -0.0027936 @ -0.000003191 -0.000021792 -0.000001101 -0.000001958 0.000051691 -0.000016821 -0.000059343 -0.000002575 0.000007467 0.000014303 0.000033337 0.000012051 0.000073607 0.000011185 -0.000006493 -0.000034299 0.000023968 0.000005240 -0.000001754 -0.000055610 -0.000008805 0.000046869 -0.000018286 0.000004373 -0.000045829 -0.000001295 0.000008587 -0.000034261 -0.000029582 -0.000001223 -0.000011180 0.000005018 -0.000003090 0.000020279 -0.000011264 0.000002382 0.000018504 0.000024842 -0.000001518 0.000020460 -0.000012296 0.000001814 0.000030646 -0.000001975 -0.000029983 0.000022249 0.000004287 0.000023213 -0.000009592 0.000001261 -0.000001858 -0.000005853 -0.000002300 0.000005347 -0.000012031 0.000001634 -0.000003095 0.000001486 0.000001201 0.000001013 0.000005876 -0.000000471 -0.000002649 0.000000067 0.000000576 -0.000001592 -0.000006666 0.000003603 -0.000000453 -0.000007672 0.000000808 -0.000002804 0.000001080 -0.000000499 0.000001467 -0.000000307 0.000004036 -0.000001585 -0.000007080 0.000000259 0.000013067 -0.000005126 -0.000004489 -0.000010126 -0.000000961 -0.000010427 0.000006465 -0.000002436 0.000000884 0.000000522 -0.000001877 0.000002221 -0.000000531 -0.000004013 0.000002050 0.000000721 238.1799999999999 AuxInfo=1/0/N:12,19,17,18,14,13,15,16,11,10,9,6,5,7,8,4,3,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,19.1/rA:32O1NNN2C3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s3;s5;s2s4s6;s1s2s3;s2;s5;s6;s3;s10;s11s13;s9;s9;s15;s16;s17s18;s10;s11;s12;s12;s12;s13;s14;s15;s16;s4;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000252910 EM64L-G09RevD.01 15-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C15H13N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 238.1799999999999 0 1 AuxInfo=1/0/N:12,19,17,18,14,13,15,16,11,10,9,6,5,7,8,4,3,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,19.1/rA:32O1NNN2C3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s3;s5;s2s4s6;s1s2s3;s2;s5;s6;s3;s10;s11s13;s9;s9;s15;s16;s17s18;s10;s11;s12;s12;s12;s13;s14;s15;s16;s4;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2625.inp" -scrdir="/scratch/" chk=000252910-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 000252910 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000105 0.000022 0.027447 0.005012 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.556575e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1341.4916292479 216 508 216 66 66 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 238.1799999999999 AuxInfo=1/0/N:12,19,17,18,14,13,15,16,11,10,9,6,5,7,8,4,3,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,19.1/rA:32O1NNN2C3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s3;s5;s2s4s6;s1s2s3;s2;s5;s6;s3;s10;s11s13;s9;s9;s15;s16;s17s18;s10;s11;s12;s12;s12;s13;s14;s15;s16;s4;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.338177 0.000000 2.341753 2.403154 0.000000 4.672494 2.336267 4.187229 0.000000 3.632705 2.809772 1.409538 3.778120 0.000000 4.151137 2.458946 2.455223 2.524787 1.428412 0.000000 3.671207 1.429647 2.880953 1.312848 2.530907 1.489427 0.000000 1.262177 1.411035 1.417311 3.670645 2.482747 2.888963 2.530136 0.000000 2.730802 1.462778 3.724532 2.711710 4.271979 3.808409 2.480179 2.437551 0.000000 4.803994 4.233077 2.462245 4.982304 1.423342 2.463211 3.830410 3.777787 5.695093 0.000000 5.567406 3.773992 3.739838 3.037160 2.450485 1.416855 2.527086 4.305317 5.002341 2.813932 0.000000 2.755249 3.741155 1.475564 5.660077 2.504114 3.811441 4.355992 2.462884 4.900099 2.884353 4.954496 0.000000 6.061347 5.096965 3.745727 5.243508 2.455383 2.837796 4.327216 4.937936 6.536564 1.406450 2.432967 4.290746 0.000000 6.390858 4.922553 4.254216 4.442117 2.844682 2.464172 3.826082 5.160482 6.254725 2.450082 1.406075 5.162960 1.415673 0.000000 3.376592 2.481463 4.551922 3.352134 5.116525 4.640076 3.331529 3.289210 1.409055 6.507593 5.758822 5.636177 7.328805 7.016015 0.000000 3.374404 2.481022 4.550127 3.360033 5.114007 4.638813 3.333938 3.287461 1.409064 6.503904 5.756574 5.634278 7.324755 7.012502 2.452187 0.000000 4.394470 3.773323 5.876751 4.371171 6.495200 5.976774 4.592678 4.542361 2.436211 7.897616 7.043482 6.886149 8.712229 8.344886 1.411922 2.827988 0.000000 4.392814 3.773066 5.875389 4.377254 6.493247 5.975824 4.594455 4.541124 2.436253 7.894607 7.041676 6.884620 8.708855 8.341965 2.828032 1.411943 2.448462 0.000000 4.824482 4.277073 6.439032 4.804603 7.085694 6.544974 5.110413 5.055050 2.814302 8.508462 7.605851 7.433883 9.327686 8.936028 2.448979 2.448954 1.414229 1.414207 0.000000 4.941773 4.871024 2.707424 5.935329 2.187768 3.456566 4.715153 4.122953 6.303341 1.092231 3.906083 2.522828 2.162573 3.434150 7.096125 7.092084 8.473847 8.470493 9.085102 0.000000 6.198619 4.140076 4.624804 2.732196 3.443308 2.174147 2.733836 4.952449 5.145916 3.910279 1.096358 5.931687 3.424614 2.163685 5.825637 5.823969 7.000390 6.999033 7.520318 5.002405 0.000000 2.200041 3.857504 2.086779 6.028067 3.386275 4.541853 4.779633 2.450500 4.751018 3.959847 5.804605 1.099256 5.364651 6.159597 5.405111 5.404398 6.528187 6.527618 7.024191 3.614603 6.711112 0.000000 3.506931 4.386663 2.134267 6.164835 2.825831 4.169027 4.869600 3.195804 5.575007 2.870317 5.167861 1.104930 4.204441 5.200157 6.474298 6.120751 7.702158 7.407929 8.113924 2.323481 6.181513 1.796898 0.000000 3.510290 4.387376 2.134027 6.161512 2.824744 4.167393 4.867708 3.197455 5.576825 2.869481 5.166364 1.104900 4.203440 5.198898 6.125469 6.474120 7.412826 7.703020 8.117038 2.323422 6.180049 1.797120 1.803664 0.000000 6.965850 6.161254 4.624971 6.322135 3.443520 3.933099 5.422524 5.902815 7.609677 2.165516 3.428600 4.915424 1.095322 2.181823 8.391584 8.387004 9.782472 9.778575 10.408583 2.479110 4.332496 6.013780 4.694966 4.694218 0.000000 7.468406 5.899664 5.348345 5.110033 3.938816 3.452958 4.700611 6.229194 7.171536 3.442615 2.174420 6.230272 2.185207 1.094139 7.897242 7.893422 9.190419 9.187170 9.773350 4.337612 2.492965 7.241581 6.220477 6.219329 2.521283 0.000000 3.546841 2.692419 4.421597 3.517882 4.912843 4.493843 3.378880 3.351788 2.171169 6.222772 5.561663 5.466188 7.015886 6.740120 1.094894 3.438980 2.185610 3.922845 3.446371 6.795056 5.678406 5.312245 6.405741 5.765258 8.044451 7.609304 0.000000 3.543065 2.691699 4.418284 3.531268 4.908198 4.491569 3.383126 3.348697 2.171186 6.215939 5.557601 5.462654 7.008419 6.733695 3.438989 1.094905 3.922813 2.185625 3.446352 6.787563 5.675458 5.310870 5.758691 6.403228 8.036011 7.602348 4.334012 0.000000 5.576611 3.248405 4.759123 1.036232 4.058350 2.652931 1.964952 4.486004 3.747763 5.057066 2.637001 6.226117 5.032954 4.004280 4.322646 4.330176 5.301715 5.307877 5.733206 6.092916 2.001775 6.728446 6.654509 6.650107 6.060363 4.488551 4.381557 4.394780 0.000000 5.163962 4.653665 6.646301 5.140613 7.257836 6.745724 5.407801 5.359406 3.429024 8.626670 7.763441 7.600368 9.422989 9.046417 2.174711 3.923503 1.095517 3.442170 2.180610 9.187319 7.689732 7.217253 8.489140 8.016866 10.477827 9.865093 2.516917 5.018315 6.001885 0.000000 5.161404 4.653279 6.644126 5.149829 7.254712 6.744228 5.410488 5.357506 3.429069 8.621755 7.760541 7.597857 9.417437 9.041635 3.923549 2.174742 3.442183 1.095519 2.180604 9.181792 7.687562 7.216279 8.010484 8.488863 10.471352 9.859727 5.018349 2.516940 6.011589 4.349025 0.000000 5.806360 5.372846 7.515634 5.787841 8.181333 7.625977 6.178782 6.121374 3.910077 9.604000 8.655626 8.468133 10.417920 10.000070 3.441531 3.441522 2.179997 2.179986 1.095775 10.172920 8.518056 8.002378 9.145833 9.149234 11.500489 10.815551 4.353288 4.353287 6.670149 2.512524 2.512534 0.000000 C15H13N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 238.1799999999999 AuxInfo=1/0/N:12,19,17,18,14,13,15,16,11,10,9,6,5,7,8,4,3,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,19.1/rA:32O1NNN2C3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s3;s5;s2s4s6;s1s2s3;s2;s5;s6;s3;s10;s11s13;s9;s9;s15;s16;s17s18;s10;s11;s12;s12;s12;s13;s14;s15;s16;s4;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8439093 0.2483709 0.2064243 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9870 NPrTT= 51159 LenC2= 8888 LenP2D= 29328. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 6.13D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 212 212 212 212 212 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -817.436414898485 -817.109742425857 0.326672472628 -817.712654230643 -0.602911804786 -817.793674856128 -0.081020625485 -817.807475141202 -0.013800285074 -817.819909886968 -0.012434745766 -817.820648173251 -0.000738286283 -817.820669246541 -0.000021073290 -817.820684212474 -0.000014965933 -817.820731733079 -0.000047520605 -817.820731406669 0.000000326410 -817.820732199616 -0.000000792947 -817.820732338751 -0.000000139135 -817.820732411200 -0.000000072449 -817.820732415684 -0.000000004484 -817.820732415938 -0.000000000254 -817.820732415984 -0.000000000046 -817.820732416002 -0.000000000018 -817.820732416 18 8.137562416739e+02 -4.586276598507e+03 1.613207995170e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=279905344. IVT= 161530 IEndB= 161530 NGot= 939524096 MDV= 664727801 LenX= 664727801 LenY= 664680704 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523556 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=279753399. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.00D-14 1.01D-09 XBig12= 5.61D+02 1.05D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.00D-14 1.01D-09 XBig12= 1.42D+02 2.46D+00. 96 vectors produced by pass 2 Test12= 1.00D-14 1.01D-09 XBig12= 7.71D-01 8.36D-02. 96 vectors produced by pass 3 Test12= 1.00D-14 1.01D-09 XBig12= 3.27D-04 2.11D-03. 78 vectors produced by pass 4 Test12= 1.00D-14 1.01D-09 XBig12= 1.21D-07 2.99D-05. 17 vectors produced by pass 5 Test12= 1.00D-14 1.01D-09 XBig12= 1.22D-11 4.93D-07. 2 vectors produced by pass 6 Test12= 1.00D-14 1.01D-09 XBig12= 1.90D-15 4.01D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 481 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 185.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 267.825 2.540 173.427 -0.126 0.063 116.547 482.637 -2.696 376.220 -0.409 0.286 224.435 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2381.300S 2018-02-15T15:11:51.000+01:00 -18.74138 -14.06253 -14.05495 -13.97673 -10.03847 -9.99235 -9.97697 -9.94338 -9.93950 -9.93714 -9.92922 -9.92875 -9.92575 -9.92161 -9.90300 -9.90297 -9.90257 -9.90234 -9.90215 -0.98004 -0.90072 -0.88393 -0.81491 -0.78889 -0.76785 -0.71335 -0.69983 -0.67813 -0.67225 -0.65365 -0.60979 -0.59828 -0.55783 -0.54869 -0.54634 -0.52796 -0.49641 -0.46187 -0.46106 -0.44218 -0.43969 -0.43250 -0.41668 -0.40948 -0.40629 -0.40519 -0.38320 -0.37634 -0.37487 -0.37008 -0.35561 -0.35249 -0.33908 -0.32858 -0.32464 -0.31771 -0.31177 -0.30133 -0.28153 -0.24558 -0.23042 -0.22556 -0.22078 -0.21806 -0.20531 -0.20010 -0.08151 -0.05597 -0.03533 -0.03110 -0.01712 0.02016 0.06028 0.06732 0.08429 0.08892 0.09876 0.10343 0.10986 0.11483 0.12715 0.12969 0.13577 0.14364 0.15064 0.15172 0.16351 0.16508 0.16918 0.17372 0.17950 0.19420 0.20712 0.20798 0.21601 0.22658 0.22823 0.23494 0.24894 0.25511 0.25692 0.26758 0.26837 0.27293 0.28830 0.29033 0.30136 0.30995 0.31648 0.31698 0.32751 0.33259 0.33780 0.33916 0.35294 0.36011 0.36109 0.36122 0.36587 0.37598 0.38013 0.38264 0.38834 0.39773 0.39975 0.40902 0.41384 0.41553 0.42377 0.43104 0.44406 0.45830 0.46637 0.46749 0.47343 0.47357 0.48335 0.48551 0.51484 0.52437 0.52462 0.54313 0.56309 0.58681 0.58708 0.60884 0.61496 0.61527 0.62020 0.62934 0.64457 0.65682 0.66235 0.69443 0.69942 0.71235 0.72747 0.74994 0.75484 0.80735 0.81434 0.85078 0.86012 0.89844 0.90257 0.91332 0.92768 0.92780 0.94619 0.95149 0.96175 0.96397 0.98802 0.99109 1.02227 1.04939 1.05301 1.06961 1.07325 1.10754 1.12078 1.13938 1.16331 1.17341 1.17517 1.18875 1.22497 1.26748 1.28839 1.32895 1.33169 1.45823 1.47050 1.50713 1.52204 1.55617 1.72343 22.25690 22.36523 22.41644 22.51227 22.54279 22.55246 22.56586 22.56611 22.61905 22.64394 22.65907 22.67542 22.68909 22.76704 22.78070 31.50975 31.54071 31.57166 41.56769 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 O N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.253747 -0.368228 -0.220291 -0.305973 0.283923 0.216752 -0.013884 0.185515 0.536568 -0.350278 -0.289413 -0.655470 -0.226978 -0.282416 -0.322418 -0.322953 -0.222249 -0.222123 -0.236089 0.253662 0.210224 0.291470 0.235129 0.235128 0.233524 0.235765 0.236189 0.236181 0.227952 0.224325 0.224328 0.225878 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O N N N C C C C C C C C C C C C C C C -0.253747 -0.368228 -0.220291 -0.078021 0.283923 0.216752 -0.013884 0.185515 0.536568 -0.096616 -0.079189 0.106257 0.006546 -0.046651 -0.086229 -0.086772 0.002076 0.002204 -0.010211 0.00000 -1.70226401e+00 -1.75023771e-01 2.52395462e-03 2.67825472e+02 2.54048643e+00 1.73427266e+02 -1.26151153e-01 6.31920079e-02 1.16546607e+02 -8.3901 -7.7846 0.0002 0.0003 0.0006 9.7938 20.4106 28.6735 66.2825 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.3234 28.5006 66.2710 70.5551 113.0217 130.8496 185.7045 232.4354 242.1665 256.3455 302.3431 307.9739 369.6103 405.5944 407.2386 410.2782 429.3277 446.6193 478.9937 501.1220 531.4961 545.2686 612.6535 645.9793 655.0708 661.0552 667.8852 694.7517 709.7784 733.6210 756.7703 765.3460 788.0248 815.4264 840.3096 854.3502 861.5449 915.6260 939.7099 946.9839 969.8686 984.0358 990.4312 991.5876 1022.1295 1043.1326 1054.2021 1077.1905 1092.8641 1127.2565 1129.9567 1148.1746 1170.9503 1177.3450 1180.9700 1185.7438 1234.7407 1275.3640 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0.2017 0.0393 0.1699 0.2279 0.1996 0.3025 0.4216 0.2799 0.6617 0.8009 0.4630 0.8340 0.5396 0.6108 1.3676 1.4137 1.2588 1.1836 1.4646 1.5623 0.5105 2.5942 0.6458 0.6463 0.4576 0.6494 1.8085 0.5207 1.7001 0.6475 0.7706 1.5824 0.7321 0.7704 0.7556 2.3118 0.8705 1.4317 1.5001 2.3146 1.0399 1.3305 0.9700 1.4988 1.5163 0.8506 1.0004 0.9329 2.4710 2.0007 3.1627 2.2179 1.3262 3.3294 3.5265 11.3678 8.8727 1.5470 2.7058 2.8140 3.1503 2.0468 2.3715 1.3839 10.3811 11.2030 10.2490 11.2884 11.4168 11.4343 5.4416 6.1210 6.2579 6.2495 6.3325 6.3133 6.3329 6.3888 6.4519 6.4744 6.5212 6.5434 7.2802 0.0014 1.0549 2.2905 2.6688 1.2224 1.4067 0.8693 3.8669 0.1521 0.2500 3.3199 0.4381 11.5697 0.1997 0.0186 10.5062 7.4707 0.2135 10.9712 3.7992 6.6947 8.6067 0.2914 28.4338 12.8000 6.8252 14.8836 47.8104 11.4245 0.0231 42.6683 110.2018 33.1883 17.7523 0.0086 7.4519 0.3673 3.5289 50.9498 1.6899 0.0124 0.0527 3.8464 1.2057 8.7833 16.0671 15.0635 11.7401 83.8930 0.0916 52.6651 18.3022 0.0006 6.3484 0.3045 21.0080 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