Gaussian 09 GINC-KIMIK2022 CBGUSER 000244854 EM64L-G09RevD.01 23-Jan-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 176.13049999999993 0 1 AuxInfo=1/0/N:6,7,14,12,13,10,11,5,4,9,8,3,2,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,14.1/rA:30O1NNCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;;s4;s4;s4;s1s2s5;s3;s9;s9;s10;s11;s12s13;s4;s5;s5;s6;s6;s6;s7;s7;s7;s2;s3;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5783.inp" -scrdir="/scratch/" chk=000244854.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 000244854 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 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 (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 1 2 2 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 9 9 10 10 11 11 12 12 13 13 14 8 3 8 24 9 25 5 6 7 15 8 16 17 18 19 20 21 22 23 10 11 12 26 13 27 14 28 14 29 30 1.2164 1.4106 1.4142 1.0217 1.4506 1.041 1.5464 1.5317 1.5326 1.1212 1.5102 1.1134 1.1061 1.103 1.097 1.0945 1.0953 1.096 1.0965 1.4112 1.4039 1.3936 1.0878 1.3975 1.0936 1.4005 1.0899 1.3967 1.0896 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 3 3 8 2 2 9 5 5 5 6 6 7 4 4 4 8 8 16 4 4 4 18 18 19 4 4 4 21 21 22 1 1 2 3 3 10 9 9 12 9 9 13 10 10 14 11 11 14 12 12 13 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 8 24 24 9 25 25 6 7 15 7 15 15 8 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 2 5 5 10 11 11 12 26 26 13 27 27 14 28 28 14 29 29 13 30 30 122.6729 112.8083 122.8118 116.7497 109.0494 111.3491 111.4227 109.5501 108.0194 110.6631 108.6263 108.4697 111.2837 109.3483 110.5479 107.6148 112.6042 105.177 111.7924 110.958 112.169 106.6415 108.0274 106.9666 112.0481 111.6408 111.0986 107.5752 107.1799 107.0358 119.9986 125.0686 114.8171 116.5584 123.0308 120.1229 119.4889 120.4978 120.0116 119.5194 120.9891 119.4871 120.5722 119.6259 119.8015 120.6184 119.4993 119.882 119.6718 120.069 120.2587 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 24 24 3 3 24 24 2 2 25 25 6 6 6 7 7 7 15 15 15 5 5 5 7 7 7 15 15 15 5 5 5 6 6 6 15 15 15 4 4 16 16 17 17 3 3 11 11 3 3 10 10 9 9 26 26 9 9 27 27 10 10 28 28 11 11 29 29 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 3 3 3 3 8 8 8 8 9 9 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 9 25 9 25 1 5 1 5 10 11 10 11 8 16 17 8 16 17 8 16 17 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 1 2 1 2 1 2 12 26 12 26 13 27 13 27 14 28 14 28 14 29 14 29 13 30 13 30 12 30 12 30 79.2802 -47.973 -86.1964 146.5505 7.1681 -176.5479 171.2031 -12.5129 -167.0201 19.1463 -40.9029 145.2635 -69.9956 171.2539 55.9165 167.2133 48.4628 -66.8746 49.2415 -69.509 175.1536 63.9455 -177.1459 -57.5751 -173.9037 -54.9951 64.5756 -54.9299 63.9787 -176.4505 61.3794 -59.3626 -178.7633 -61.8615 177.3966 57.9959 179.07 58.3281 -61.0727 -86.2648 97.6675 33.5196 -142.5481 148.9699 -27.0978 -173.078 6.4436 0.9458 -179.5327 172.8417 -7.9243 -0.7805 178.4535 -0.4933 179.7307 179.9828 0.2068 0.1617 179.9918 -179.0839 0.7462 -0.121 -179.856 179.6546 -0.0804 0.2899 -179.9756 -179.5396 0.1949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 160 180 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 30 30 30 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= 6786 NPrTT= 34272 LenC2= 6276 LenP2D= 21003. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 9.08D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 160 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00144 0.00216 0.00292 0.00330 0.00344 0.00826 0.00982 0.01740 0.01860 0.02000 0.02065 0.02094 0.02110 0.02121 0.02123 0.02130 0.02157 0.02379 0.03570 0.04209 0.04252 0.04795 0.04967 0.05428 0.05452 0.05496 0.05543 0.05582 0.09146 0.12832 0.14007 0.15443 0.15754 0.15970 0.15998 0.16000 0.16001 0.16004 0.16005 0.16006 0.16022 0.16118 0.16149 0.17071 0.17228 0.21697 0.21991 0.22009 0.22786 0.23425 0.24293 0.24987 0.25246 0.26837 0.28971 0.29336 0.29986 0.31452 0.32012 0.32367 0.33229 0.33718 0.34001 0.34049 0.34140 0.34203 0.34272 0.34709 0.34827 0.34874 0.35103 0.35168 0.38327 0.41017 0.41169 0.41615 0.41826 0.44236 0.44411 0.45226 0.45961 0.46543 0.47466 0.79444 RFO step: Lambda=-1.16783441D-08. 1 2 0.00157039 0.00000080 0.00000048 0.00000016 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 2.39001 2.65139 2.64363 1.93197 2.69206 1.93708 2.93952 2.92243 2.92011 2.09326 2.88813 2.09335 2.09606 2.08876 2.08871 2.09406 2.09284 2.09037 2.08893 2.68620 2.68089 2.66263 2.07326 2.66836 2.06863 2.67570 2.07114 2.67104 2.07152 2.06898 2.13032 2.03375 2.11062 2.08626 1.96931 2.02518 1.94207 1.92386 1.86175 1.94169 1.89041 1.90158 1.95078 1.90118 1.91505 1.87816 1.94275 1.87350 1.94620 1.93075 1.93499 1.87782 1.89236 1.87935 1.93811 1.94540 1.93281 1.88414 1.87834 1.88248 2.12040 2.15873 2.00379 2.06578 2.12966 2.08642 2.09507 2.09119 2.09693 2.09057 2.09211 2.10039 2.10627 2.08203 2.09488 2.11051 2.07972 2.09294 2.07751 2.10215 2.10352 1.64110 -0.83384 -1.63908 2.16917 -0.02058 3.09716 -3.01758 0.10016 -2.94229 0.25469 -0.48774 2.70923 -1.13685 3.07331 1.02705 2.98358 0.91055 -1.13571 0.92160 -1.15143 3.08550 1.03808 3.12718 -1.07230 -3.09250 -1.00340 1.08031 -1.00298 1.08612 -3.11336 1.08652 -1.01501 -3.11085 -1.07646 3.10519 1.00935 3.12385 1.02232 -1.07352 -0.91946 2.24658 1.16719 -1.94995 -3.06771 0.09833 -3.09155 0.05078 -0.00393 3.13840 3.08623 -0.07123 0.00066 3.12638 0.00629 -3.13525 -3.13605 0.00560 0.00031 3.13618 -3.12534 0.01054 -0.00527 3.14041 3.13627 -0.00124 0.00196 3.13946 -3.13387 0.00363 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00017 -0.00018 -0.00018 -0.00016 -0.00017 -0.00017 -0.00021 -0.00022 -0.00021 -0.00029 -0.00049 -0.00032 -0.00052 -0.00023 -0.00043 -0.00013 -0.00015 -0.00007 -0.00010 0.00010 0.00012 0.00005 0.00007 0.00006 0.00002 0.00008 0.00004 -0.00001 -0.00001 -0.00003 -0.00002 -0.00001 -0.00004 0.00003 0.00000 -0.00001 0.00002 -0.00001 0.00002 0.00002 0.00001 -0.00001 -0.00001 -0.00004 -0.00003 0.00008 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00006 0.00000 0.00000 -0.00002 0.00001 -0.00006 0.00010 0.00000 0.00001 -0.00002 -0.00004 -0.00005 -0.00002 0.00000 0.00006 -0.00003 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00005 0.00001 0.00001 0.00002 0.00002 0.00006 -0.00008 0.00002 0.00001 -0.00003 0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00004 -0.00003 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00060 -0.00048 -0.00013 -0.00001 0.00016 0.00017 -0.00033 -0.00032 0.00011 0.00012 0.00002 0.00003 0.00017 0.00023 0.00018 0.00013 0.00019 0.00014 0.00018 0.00024 0.00019 0.00013 0.00012 0.00010 0.00018 0.00017 0.00016 0.00008 0.00007 0.00006 0.00001 0.00005 0.00004 -0.00010 -0.00007 -0.00007 0.00000 0.00004 0.00003 -0.00055 -0.00056 -0.00058 -0.00059 -0.00059 -0.00061 -0.00003 -0.00007 -0.00004 -0.00008 0.00002 0.00009 0.00003 0.00010 -0.00001 0.00001 0.00003 0.00005 0.00004 0.00001 -0.00004 -0.00007 0.00007 0.00008 0.00005 0.00006 -0.00009 -0.00010 -0.00006 -0.00007 -0.00003 -0.00002 0.00005 -0.00001 0.00002 -0.00002 0.00010 -0.00001 0.00000 0.00000 -0.00004 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00006 0.00001 0.00001 -0.00010 0.00006 -0.00003 0.00009 -0.00001 -0.00001 -0.00001 -0.00002 -0.00004 -0.00007 -0.00005 0.00003 0.00005 -0.00001 0.00004 0.00004 -0.00001 0.00000 -0.00004 0.00003 -0.00001 0.00000 -0.00004 0.00002 0.00000 0.00000 0.00001 0.00001 0.00002 -0.00003 0.00000 -0.00002 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00002 0.00003 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00103 -0.00093 -0.00046 -0.00036 0.00021 0.00042 -0.00038 -0.00017 -0.00014 -0.00018 -0.00020 -0.00025 0.00027 0.00027 0.00023 0.00022 0.00023 0.00019 0.00028 0.00029 0.00025 -0.00014 -0.00017 -0.00019 -0.00009 -0.00013 -0.00015 -0.00016 -0.00020 -0.00022 -0.00016 -0.00014 -0.00014 -0.00026 -0.00024 -0.00024 -0.00020 -0.00018 -0.00018 -0.00084 -0.00105 -0.00090 -0.00112 -0.00082 -0.00104 -0.00016 -0.00022 -0.00012 -0.00018 0.00012 0.00022 0.00008 0.00017 0.00005 0.00003 0.00011 0.00009 0.00003 0.00000 -0.00006 -0.00009 0.00006 0.00004 0.00008 0.00006 -0.00010 -0.00008 -0.00007 -0.00005 2.38998 2.65136 2.64368 1.93196 2.69208 1.93705 2.93962 2.92242 2.92011 2.09326 2.88809 2.09333 2.09604 2.08877 2.08872 2.09406 2.09284 2.09037 2.08893 2.68620 2.68089 2.66263 2.07326 2.66836 2.06863 2.67571 2.07114 2.67104 2.07152 2.06898 2.13038 2.03376 2.11063 2.08616 1.96938 2.02515 1.94216 1.92385 1.86174 1.94168 1.89039 1.90154 1.95071 1.90113 1.91508 1.87821 1.94274 1.87354 1.94624 1.93074 1.93498 1.87778 1.89239 1.87934 1.93811 1.94536 1.93284 1.88414 1.87835 1.88249 2.12041 2.15875 2.00377 2.06578 2.12965 2.08645 2.09506 2.09118 2.09695 2.09056 2.09210 2.10042 2.10627 2.08204 2.09488 2.11050 2.07972 2.09294 2.07752 2.10214 2.10352 1.64007 -0.83477 -1.63954 2.16881 -0.02037 3.09758 -3.01796 0.09998 -2.94242 0.25450 -0.48795 2.70898 -1.13658 3.07358 1.02728 2.98380 0.91078 -1.13552 0.92188 -1.15114 3.08574 1.03794 3.12700 -1.07250 -3.09259 -1.00353 1.08016 -1.00314 1.08592 -3.11357 1.08636 -1.01515 -3.11099 -1.07672 3.10496 1.00912 3.12365 1.02214 -1.07370 -0.92030 2.24553 1.16629 -1.95107 -3.06854 0.09729 -3.09171 0.05056 -0.00405 3.13822 3.08636 -0.07101 0.00074 3.12655 0.00634 -3.13522 -3.13594 0.00569 0.00034 3.13618 -3.12540 0.01044 -0.00521 3.14045 3.13635 -0.00118 0.00186 3.13938 -3.13394 0.00358 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000031 0.000005 0.005096 0.001570 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.134562e-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 1 2 2 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 9 9 10 10 11 11 12 12 13 13 14 8 3 8 24 9 25 5 6 7 15 8 16 17 18 19 20 21 22 23 10 11 12 26 13 27 14 28 14 29 30 1.2647 1.4031 1.399 1.0224 1.4246 1.0251 1.5555 1.5465 1.5453 1.1077 1.5283 1.1078 1.1092 1.1053 1.1053 1.1081 1.1075 1.1062 1.1054 1.4215 1.4187 1.409 1.0971 1.412 1.0947 1.4159 1.096 1.4135 1.0962 1.0949 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 8 2 2 9 5 5 5 6 6 7 4 4 4 8 8 16 4 4 4 18 18 19 4 4 4 21 21 22 1 1 2 3 3 10 9 9 12 9 9 13 10 10 14 11 11 14 12 12 13 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 8 24 24 9 25 25 6 7 15 7 15 15 8 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 2 5 5 10 11 11 12 26 26 13 27 27 14 28 28 14 29 29 13 30 30 122.0583 116.5253 120.9296 119.5338 112.8334 116.0344 111.2726 110.2293 106.6706 111.2506 108.3123 108.9523 111.7714 108.9297 109.7242 107.6106 111.3114 107.3436 111.5091 110.6239 110.8665 107.5911 108.4243 107.6789 111.0455 111.4633 110.7419 107.9533 107.621 107.8584 121.4899 123.686 114.8089 118.3607 122.0206 119.5433 120.0386 119.8164 120.145 119.7809 119.8692 120.3436 120.6806 119.2917 120.0277 120.9233 119.159 119.9169 119.0323 120.4442 120.5231 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 24 24 3 3 24 24 2 2 25 25 6 6 6 7 7 7 15 15 15 5 5 5 7 7 7 15 15 15 5 5 5 6 6 6 15 15 15 4 4 16 16 17 17 3 3 11 11 3 3 10 10 9 9 26 26 9 9 27 27 10 10 28 28 11 11 29 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 3 3 3 3 8 8 8 8 9 9 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 9 25 9 25 1 5 1 5 10 11 10 11 8 16 17 8 16 17 8 16 17 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 1 2 1 2 1 2 12 26 12 26 13 27 13 27 14 28 14 28 14 29 14 29 13 30 13 30 12 30 12 94.028 -47.7756 -93.9122 124.2842 -1.1791 177.4541 -172.8946 5.7386 -168.5805 14.5925 -27.9457 155.2273 -65.1367 176.0875 58.8456 170.9463 52.1705 -65.0714 52.8035 -65.9723 176.7859 59.4774 179.1739 -61.4385 -177.1871 -57.4906 61.897 -57.4664 62.2301 -178.3823 62.2529 -58.1558 -178.2386 -61.6768 177.9144 57.8317 178.9835 58.5747 -61.508 -52.681 128.7197 66.8752 -111.7241 -175.767 5.6337 -177.133 2.9095 -0.2253 179.8173 176.8282 -4.0809 0.0377 179.1285 0.3604 -179.6366 -179.6823 0.3207 0.0177 179.6901 -179.0688 0.6037 -0.3021 179.9321 179.6949 -0.0709 0.1125 179.8781 -179.5576 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 176.13049999999993 AuxInfo=1/0/N:6,7,14,12,13,10,11,5,4,9,8,3,2,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,14.1/rA:30O1NNCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;;s4;s4;s4;s1s2s5;s3;s9;s9;s10;s11;s12s13;s4;s5;s5;s6;s6;s6;s7;s7;s7;s2;s3;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.280280 0.000000 2.790615 1.410616 0.000000 3.248930 3.364569 4.595179 0.000000 2.423050 2.464485 3.798976 1.546379 0.000000 4.011523 3.341989 4.433922 1.531667 2.543126 0.000000 4.525504 4.728847 6.039139 1.532557 2.515176 2.520194 0.000000 1.216355 1.414225 2.478662 2.523387 1.510223 3.111951 3.850765 0.000000 3.354546 2.436424 1.450620 4.921207 4.543279 4.523305 6.443968 3.242431 0.000000 4.275350 3.695695 2.434398 6.251330 5.836018 5.896584 7.781709 4.436051 1.411186 0.000000 3.792858 2.880617 2.509107 4.423566 4.492779 3.721597 5.909990 3.501968 1.403947 2.439488 0.000000 5.326453 4.855497 3.717445 7.006547 6.843088 6.498733 8.529111 5.519023 2.422739 1.393584 2.801837 0.000000 4.951840 4.276230 3.769086 5.455402 5.752906 4.637719 6.881550 4.808978 2.420246 2.800796 1.397518 2.418468 0.000000 5.618854 5.095554 4.244623 6.673220 6.815323 5.974095 8.140264 5.680511 2.800706 2.426732 2.427370 1.400541 1.396702 0.000000 2.982698 3.701735 4.723660 1.121236 2.172823 2.167995 2.166717 2.668041 4.833191 6.046417 4.306036 6.693492 5.190622 6.331360 0.000000 2.614937 3.300569 4.539962 2.184441 1.113392 3.495941 2.659491 2.130280 5.359718 6.556670 5.430270 7.605319 6.669165 7.661445 2.563852 0.000000 3.273371 2.598493 4.001438 2.194380 1.106056 2.769611 2.823724 2.188196 4.916369 6.243458 4.901353 7.307065 6.212741 7.301404 3.100833 1.762897 0.000000 3.653434 2.795771 3.634470 2.194741 2.847073 1.102968 3.490805 2.840601 3.511494 4.860795 2.624180 5.411006 3.562695 4.887178 2.492770 3.884330 3.169434 0.000000 4.872580 4.376664 5.366010 2.179762 3.501685 1.096988 2.737842 4.101578 5.243895 6.554931 4.229139 6.970026 4.870663 6.248565 2.536056 4.334803 3.773344 1.764351 0.000000 4.595385 3.469088 4.631248 2.192940 2.798626 1.094471 2.830739 3.515834 4.911833 6.312778 4.211390 6.992333 5.195456 6.523538 3.099788 3.776465 2.572052 1.778081 1.761240 0.000000 5.100310 4.911461 6.290049 2.192890 2.791840 2.807764 1.095332 4.243851 6.834281 8.216666 6.341846 9.029373 7.382220 8.668750 3.099335 2.989910 2.654705 3.846067 3.105141 2.678471 0.000000 4.561001 5.182457 6.476537 2.188362 2.769752 3.485048 1.096026 4.094136 6.967849 8.246825 6.575836 9.052343 7.576588 8.761768 2.506845 2.450696 3.203526 4.348027 3.748213 3.844442 1.768059 0.000000 5.286870 5.509061 6.749217 2.181933 3.482448 2.763361 1.096486 4.679636 6.961151 8.280696 6.236259 8.880834 7.032438 8.332327 2.516886 3.688710 3.826682 3.757960 2.525278 3.177140 1.763952 1.762873 0.000000 3.204799 1.021703 2.037424 3.396713 2.662177 3.036156 4.642980 2.147058 2.907361 4.219171 3.070403 5.282338 4.430777 5.375496 3.974854 3.637406 2.436414 2.577025 4.071403 2.870059 4.636266 5.255043 5.385844 0.000000 2.606789 2.008029 1.041035 5.076472 4.102555 5.179306 6.482804 2.671407 2.070649 2.595714 3.306765 3.969280 4.464934 4.734207 5.101558 4.623880 4.392946 4.450898 6.131375 5.436094 6.784604 6.763462 7.257875 2.830039 0.000000 4.485102 4.016145 2.639488 6.854078 6.222314 6.648067 8.365093 4.754995 2.175547 1.087834 3.427395 2.154525 3.888620 3.411143 6.675686 6.833770 6.589561 5.669278 7.397008 7.009324 8.767685 8.742143 8.960181 4.622255 2.422027 0.000000 3.632064 2.583248 2.775708 3.504174 3.751903 2.649376 4.938704 3.075034 2.179017 3.437085 1.093616 3.895266 2.157230 3.412731 3.533126 4.764964 4.110438 1.548078 3.180126 3.141033 5.325422 5.687500 5.241211 2.564283 3.660911 4.341369 0.000000 6.168794 5.811659 4.583025 8.050642 7.838309 7.583749 9.575538 6.464196 3.411052 2.152119 3.891730 1.089900 3.405677 2.160250 7.697174 8.550796 8.311064 6.498391 8.046926 8.078345 10.091643 10.061438 9.932125 6.272993 4.678583 2.476475 4.985122 0.000000 5.582669 4.932930 4.655594 5.510480 6.079040 4.537880 6.815278 5.357118 3.406449 3.890375 2.154041 3.406546 1.089594 2.157405 5.236113 7.020031 6.534254 3.561215 4.525138 5.123180 7.326200 7.582582 6.800189 4.960121 5.413870 4.978194 2.472390 4.306052 0.000000 6.610055 6.161659 5.330841 7.526925 7.791056 6.770204 8.950289 6.704093 3.887692 3.409634 3.412013 2.160694 2.159253 1.086987 7.128754 8.635304 8.297773 5.709780 6.911075 7.344520 9.509208 9.589848 9.044934 6.407533 5.802856 4.305497 4.307401 2.486850 2.487302 0.000000 1.3342113 0.3632676 0.3117136 -9.91656 -9.90851 -9.90098 -9.90056 -9.89874 -9.89800 -9.89283 -9.88993 -9.88593 -0.98425 -0.91538 -0.79030 -0.75787 -0.73654 -0.67843 -0.66776 -0.64377 -0.62695 -0.56501 -0.54882 -0.54019 -0.51881 -0.49009 -0.46558 -0.45278 -0.43554 -0.41542 -0.40750 -0.39366 -0.38737 -0.38207 -0.37338 -0.35953 -0.35169 -0.34724 -0.33759 -0.32988 -0.31392 -0.30819 -0.29744 -0.29275 -0.29143 -0.27306 -0.22965 -0.22568 -0.21503 -0.18128 -0.03422 -0.02386 -0.02054 0.04745 0.06849 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3.732717 3.838796 3.801807 2.571622 3.168109 1.785958 1.787605 0.000000 3.239106 1.022354 2.072430 3.882347 2.618289 4.002586 4.946763 2.114827 3.015103 4.323287 3.234055 5.431177 4.617485 5.564283 4.470894 3.255275 2.236618 3.715744 5.103368 3.818987 4.838674 5.313276 5.879790 0.000000 2.697113 2.033595 1.025058 5.228741 4.123783 5.466879 6.593641 2.694708 2.088543 2.622693 3.347607 4.016015 4.520578 4.799983 5.229847 4.476268 4.446189 4.771616 6.428599 5.764821 6.886010 6.785119 7.417020 2.792620 0.000000 4.588915 4.044413 2.661432 7.157719 6.297580 7.009879 8.634698 4.814135 2.185213 1.097124 3.448092 2.177521 3.918053 3.448055 7.085891 6.806470 6.566411 6.072142 7.839299 7.297320 8.929854 8.969449 9.330425 4.687264 2.431168 0.000000 3.878211 2.563930 2.732512 4.389355 3.999180 3.555516 5.694246 3.263664 2.181228 3.446569 1.094671 3.920947 2.180343 3.449220 4.842487 5.020758 3.847088 2.757390 4.378984 3.418572 5.681834 6.443341 6.255016 2.720747 3.685961 4.353446 0.000000 6.354179 5.849420 4.609699 8.562921 8.011359 8.005893 10.080552 6.598573 3.440780 2.167393 3.922332 1.095999 3.434725 2.181556 8.495751 8.722826 8.220773 6.943229 8.643419 8.249769 10.350278 10.610498 10.607078 6.414117 4.719734 2.496209 5.016893 0.000000 5.872577 4.946281 4.651071 6.445632 6.375105 5.270128 7.726942 5.578061 3.437510 3.917105 2.168839 3.434560 1.096201 2.178311 6.755619 7.423223 6.273344 4.369922 5.714135 5.161232 7.736932 8.595380 8.052683 5.155605 5.473385 5.014228 2.499207 4.345421 0.000000 6.885362 6.206858 5.360824 8.296348 8.063560 7.327143 9.725847 6.915000 3.937943 3.446891 3.450436 2.185071 2.183687 1.094855 8.382131 8.993232 8.125640 6.289627 7.783526 7.416566 9.877814 10.476254 10.089984 6.610283 5.877377 4.352233 4.353851 2.519145 2.516249 0.000000 1.4637606 0.3148465 0.2796935 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= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 6786 NPrTT= 34272 LenC2= 6189 LenP2D= 20584. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 9.65D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 169 169 169 169 169 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -612.321861887518 -612.281497991124 0.040363896394 -612.539260360922 -0.257762369798 -612.603196083168 -0.063935722246 -612.657724272914 -0.054528189745 -612.659408599389 -0.001684326475 -612.659732328408 -0.000323729019 -612.659804705842 -0.000072377434 -612.659807892125 -0.000003186283 -612.659759314744 0.000048577381 -612.659759520290 -0.000000205546 -612.659759490624 0.000000029666 -612.659759590215 -0.000000099591 -612.659759601923 -0.000000011707 -612.659759602205 -0.000000000283 -612.659759602230 -0.000000000025 -612.659759602237 -0.000000000006 -612.659759602 17 6.100713286701e+02 -3.176516011850e+03 1.078624934752e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383079. IVT= 109426 IEndB= 109426 NGot= 939524096 MDV= 828729790 LenX= 828729790 LenY= 828699765 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.66903119e-01 5.93578219e-01 7.67285000e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.016878358 -0.031023458 -0.060706689 -0.003680184 0.009133545 0.006342249 0.002411327 -0.005915943 -0.018913552 -0.001440702 0.000139009 -0.006962433 -0.010905309 -0.006288737 -0.001465166 0.006128860 0.004540430 -0.004123998 -0.002888405 0.001909727 -0.004111264 -0.004571259 0.020132581 0.061031813 -0.003698719 -0.015017969 0.010632728 -0.001152763 -0.002408635 0.001257565 -0.008641194 0.000506988 0.004194753 0.008765874 -0.003650825 -0.003959550 -0.002244773 0.008303495 -0.002043709 0.007608715 0.007803458 -0.004305835 -0.002176366 -0.000721127 0.007079215 0.004705971 0.002962980 -0.000754464 0.002786571 0.003021922 0.001840335 -0.005523040 0.000751070 0.000602049 -0.001703465 0.004997621 -0.002546771 -0.003076346 -0.001500197 0.008324161 -0.001083639 -0.000516353 0.007793335 -0.002693029 -0.005021197 -0.003174628 -0.000623328 0.005862471 -0.002329497 -0.005875652 -0.003130088 0.000672305 0.000403789 0.006678674 0.006964162 0.000706122 -0.005625321 0.002017950 0.005800682 -0.002349507 0.000603919 0.003651235 -0.001473340 -0.001175138 -0.001483878 0.004102020 -0.000717110 0.003614545 0.003796705 -0.002066735 0.061031813 0.011249887 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -612.674868303640 -612.674886442893 -0.000018139253 -612.674886349592 0.000000093301 -612.674886490575 -0.000000140984 -612.674886511374 -0.000000020799 -612.674886514281 -0.000000002907 -612.674886514638 -0.000000000358 -612.674886514658 -0.000000000019 -612.674886514659 -0.000000000002 -612.674886515 9 6.095188918317e+02 -3.137161663450e+03 1.059381964386e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383079. IVT= 109426 IEndB= 109426 NGot= 939524096 MDV= 828729790 LenX= 828729790 LenY= 828699765 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= 14878 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 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 -18.739486 -14.063013 -14.047486 -10.007332 -9.947273 -9.912762 -9.909675 -9.902833 -9.902453 -9.900876 -9.898877 -9.894349 -9.886176 -9.883109 -0.966043 -0.912202 -0.792060 -0.752496 -0.732580 -0.671810 -0.665890 -0.638329 -0.616133 -0.569295 -0.549976 -0.541378 -0.510174 -0.488835 -0.480213 -0.447013 -0.432357 -0.414728 -0.394260 -0.390069 -0.385273 -0.378065 -0.370434 -0.346893 -0.345446 -0.341715 -0.333376 -0.325878 -0.313357 -0.298827 -0.295825 -0.289888 -0.284605 -0.272656 -0.234445 -0.221301 -0.210231 -0.178799 -0.034584 -0.030804 -0.019146 0.042832 0.066388 0.083743 0.090440 0.107872 0.109270 0.114653 0.117418 0.129828 0.136243 0.139273 0.142997 0.146425 0.153772 0.155600 0.161695 0.171716 0.179904 0.189333 0.195591 0.210153 0.214154 0.223380 0.234390 0.235856 0.252707 0.263760 0.267400 0.274479 0.285028 0.291184 0.311489 0.315745 0.325817 0.326422 0.335971 0.340201 0.350435 0.358842 0.361794 0.363645 0.374878 0.383665 0.389103 0.396980 0.405209 0.416375 0.423264 0.427602 0.433984 0.437278 0.448228 0.459069 0.470783 0.478412 0.489351 0.501926 0.508741 0.533367 0.561857 0.594163 0.613455 0.620924 0.629201 0.663659 0.668539 0.674524 0.706179 0.735799 0.768393 0.773605 0.801845 0.813792 0.834317 0.852867 0.886322 0.913416 0.920167 0.953252 0.965983 0.969084 0.987674 0.995557 1.026427 1.047243 1.051356 1.057625 1.060533 1.111460 1.126737 1.127514 1.146652 1.171529 1.196007 1.240921 1.265932 1.278663 1.311427 1.353155 1.405855 1.482483 1.527395 1.709241 22.285753 22.413651 22.536439 22.547113 22.560933 22.632633 22.637310 22.644739 22.661778 22.678483 22.777451 31.437388 31.517813 41.559099 29.117513 22.046633 22.047771 15.957452 15.956893 15.955988 15.960201 15.956364 15.956255 15.955198 15.955130 15.956355 15.957090 15.957018 2.242447 2.366239 1.796958 1.604919 1.459899 1.597129 1.634765 1.595986 1.341913 1.582146 1.538751 1.543528 1.365800 1.400782 1.343867 1.314609 1.293670 1.100695 1.103179 1.395382 1.279421 1.370088 1.196363 1.836476 1.293097 1.111461 1.193841 1.194177 1.397831 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3.133237 3.084676 3.755561 5.152364 57.410133 57.410236 57.407807 57.408279 57.405798 57.395947 57.394232 57.394704 57.370966 57.395568 57.381221 80.088157 80.053390 105.844254 6.095188918317D+02 PT2570.800S 2018-01-23T22:44:53.000+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 O N N C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.202460 -0.401813 -0.347753 -0.037686 -0.527801 -0.724152 -0.710532 0.199719 0.433508 -0.419061 -0.290946 -0.208076 -0.237967 -0.260371 0.235418 0.234774 0.217690 0.222617 0.228480 0.207925 0.210524 0.224403 0.221733 0.316238 0.301007 0.232263 0.196660 0.227860 0.226771 0.231029 0.00000 -9.91276 -9.90967 -9.90283 -9.90245 -9.90088 -9.89888 -9.89435 -9.88618 -9.88311 -0.96604 -0.91220 -0.79206 -0.75250 -0.73258 -0.67181 -0.66589 -0.63833 -0.61613 -0.56930 -0.54998 -0.54138 -0.51017 -0.48883 -0.48021 -0.44701 -0.43236 -0.41473 -0.39426 -0.39007 -0.38527 -0.37807 -0.37043 -0.34689 -0.34545 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0.75166 0.52274 0.89922 0.91359 0.80036 0.11497 0.05513 0.21932 0.51330 0.24220 0.50784 0.25933 0.51275 0.29012 0.51149 0.24376 0.51081 0.27170 0.50994 0.29742 0.51034 0.28649 0.51120 0.27408 0.51057 0.26936 0.49297 0.19221 0.49330 0.19995 0.51473 0.26345 0.51467 0.25135 0.51635 0.26101 0.51646 0.26226 0.51594 0.25764 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 O N N C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.244633 -0.392205 -0.369415 -0.035241 -0.512631 -0.704761 -0.701281 0.222242 0.455884 -0.417688 -0.340650 -0.197756 -0.211320 -0.265596 0.244504 0.232826 0.197135 0.244759 0.217489 0.192642 0.203174 0.214713 0.220071 0.314827 0.306754 0.221823 0.233982 0.222639 0.221283 0.226427 0.00000 -4.72447104e-01 8.26907323e-02 1.11227807e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2008 0.2102 2.8271 3.0788 -77.6175 -79.3696 -87.8415 -2.3329 -7.8839 -2.7505 3.9921 2.2399 -6.2319 -2.3329 -7.8839 -2.7505 36.5748 -11.1647 -2.2520 25.9780 -4.1541 -24.1192 1.3071 0.8691 -3.5613 10.0579 -4182.0361 -771.4480 -277.2587 16.1935 4.9535 -3.6389 17.5179 73.8572 9.7619 -809.0588 -797.7916 -201.5786 -10.2022 15.2929 -16.1646 0 -612.6748865 3.942E-9 4.695E-6 2.9679941,1.6653043,-4.6332984,-1.7344678,-5.8614701,-2.0449117 C01 [X(C11H16N2O1)] -0.4724471 0.0826907 1.1122781 @ -0.000001318 0.000006268 -0.000001370 -0.000006102 0.000003573 -0.000008312 0.000001930 -0.000017380 0.000002244 0.000004688 0.000007627 -0.000002765 0.000006410 -0.000018763 0.000015489 0.000000715 -0.000001687 0.000002483 -0.000004040 0.000004402 -0.000003570 -0.000003302 0.000000478 0.000000985 0.000008296 0.000003434 -0.000003802 -0.000000875 0.000001410 -0.000002870 -0.000008805 0.000001198 -0.000002442 -0.000000547 -0.000001153 0.000001415 0.000002678 -0.000000469 0.000002875 -0.000003934 0.000001963 0.000007538 -0.000000321 0.000000864 -0.000003317 -0.000001991 0.000003015 -0.000006682 0.000000889 -0.000007262 -0.000003407 0.000004246 0.000000007 -0.000000881 -0.000000552 0.000002121 -0.000000180 -0.000002348 -0.000000511 -0.000000199 -0.000000929 -0.000002901 -0.000000624 0.000004533 -0.000000981 -0.000003368 -0.000000028 0.000000649 0.000000410 0.000003316 -0.000000425 -0.000006432 -0.000000816 0.000007991 -0.000002225 0.000000333 0.000001415 0.000005165 -0.000000989 0.000000657 0.000005035 0.000000388 0.000003069 0.000001853 -0.000000259 -0.000000128 0.000005404 -0.000001265 0.000001521 0.000001549 176.13049999999993 AuxInfo=1/0/N:6,7,14,12,13,10,11,5,4,9,8,3,2,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,14.1/rA:30O1NNCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;;s4;s4;s4;s1s2s5;s3;s9;s9;s10;s11;s12s13;s4;s5;s5;s6;s6;s6;s7;s7;s7;s2;s3;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000244854 EM64L-G09RevD.01 23-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C11H16N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 176.13049999999993 0 1 AuxInfo=1/0/N:6,7,14,12,13,10,11,5,4,9,8,3,2,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,14.1/rA:30O1NNCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;;s4;s4;s4;s1s2s5;s3;s9;s9;s10;s11;s12s13;s4;s5;s5;s6;s6;s6;s7;s7;s7;s2;s3;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6209.inp" -scrdir="/scratch/" chk=000244854-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 000244854 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 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 (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| 0.000093 0.000025 0.070443 0.017653 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.150880e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 855.5859621611 172 400 172 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 30 30 30 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 0 176.13049999999993 AuxInfo=1/0/N:6,7,14,12,13,10,11,5,4,9,8,3,2,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,14.1/rA:30O1NNCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;;s4;s4;s4;s1s2s5;s3;s9;s9;s10;s11;s12s13;s4;s5;s5;s6;s6;s6;s7;s7;s7;s2;s3;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.324869 0.000000 2.806578 1.403053 0.000000 3.037908 3.639023 4.857009 0.000000 2.465671 2.467204 3.793471 1.555527 0.000000 3.608552 3.804381 4.877120 1.546483 2.560626 0.000000 4.444719 4.914608 6.228074 1.545256 2.543573 2.551808 0.000000 1.264737 1.398951 2.451379 2.553235 1.528333 3.093907 3.903774 0.000000 3.532343 2.443049 1.424574 5.429561 4.678276 5.059296 6.883572 3.355369 0.000000 4.438552 3.720276 2.444145 6.694854 5.965266 6.337998 8.186468 4.540970 1.421478 0.000000 4.043429 2.884925 2.487005 5.181164 4.718314 4.431697 6.581066 3.685215 1.418668 2.453959 0.000000 5.533277 4.890412 3.738083 7.568365 7.029711 6.971097 9.070488 5.667119 2.451756 1.409005 2.826363 0.000000 5.226335 4.294332 3.766226 6.280987 6.017163 5.312133 7.665326 5.014213 2.448754 2.820931 1.412037 2.438276 0.000000 5.881387 5.134380 4.266103 7.401741 7.065500 6.540124 8.852378 5.877490 2.843090 2.454805 2.458250 1.415920 1.413453 0.000000 2.686672 3.994743 5.031637 1.107705 2.152965 2.166815 2.174091 2.697003 5.574936 6.701839 5.467281 7.570658 6.513607 7.501042 0.000000 2.815761 3.118433 4.358363 2.182839 1.107754 3.509739 2.708373 2.141810 5.429365 6.630176 5.663257 7.794322 6.998194 7.967487 2.510631 0.000000 3.358060 2.532027 3.934634 2.194210 1.109186 2.795513 2.826397 2.190501 4.796995 6.164974 4.695093 7.196934 5.996102 7.138443 3.079039 1.786049 0.000000 3.115957 3.331004 4.166256 2.206088 2.824063 1.105323 3.521271 2.765372 4.146095 5.355959 3.497434 5.922501 4.329386 5.498685 2.507836 3.847742 3.154279 0.000000 4.397309 4.869185 5.870083 2.194870 3.524310 1.105299 2.787883 4.082353 5.927999 7.131414 5.204298 7.636888 5.893031 7.099888 2.525515 4.353454 3.813971 1.783783 0.000000 4.306811 3.899881 5.038667 2.200084 2.831233 1.108128 2.828020 3.515624 5.212841 6.567864 4.442034 7.174178 5.312926 6.645407 3.097660 3.816178 2.611360 1.795525 1.787047 0.000000 5.057684 5.031360 6.405974 2.200785 2.819306 2.828353 1.107482 4.275902 7.061991 8.432357 6.661576 9.302361 7.746581 9.011387 3.103846 3.067402 2.650471 3.853826 3.161363 2.653578 0.000000 4.611190 5.258600 6.561110 2.205073 2.791800 3.522163 1.106176 4.164757 7.384994 8.644315 7.267771 9.635718 8.433924 9.555057 2.523446 2.493364 3.192581 4.381151 3.802211 3.850781 1.790357 0.000000 5.109864 5.785179 7.040978 2.195374 3.512698 2.792110 1.105413 4.730265 7.556234 8.826399 7.137694 9.604885 8.093945 9.288555 2.531190 3.732717 3.838796 3.801807 2.571622 3.168109 1.785959 1.787605 0.000000 3.239106 1.022353 2.072430 3.882347 2.618289 4.002586 4.946763 2.114827 3.015103 4.323287 3.234055 5.431177 4.617485 5.564282 4.470893 3.255275 2.236618 3.715743 5.103368 3.818986 4.838674 5.313276 5.879789 0.000000 2.697112 2.033594 1.025057 5.228741 4.123783 5.466878 6.593640 2.694708 2.088542 2.622692 3.347606 4.016015 4.520577 4.799983 5.229846 4.476268 4.446189 4.771616 6.428598 5.764821 6.886010 6.785118 7.417019 2.792620 0.000000 4.588915 4.044413 2.661433 7.157719 6.297580 7.009879 8.634698 4.814135 2.185213 1.097124 3.448091 2.177521 3.918052 3.448054 7.085891 6.806470 6.566412 6.072142 7.839299 7.297320 8.929854 8.969449 9.330425 4.687264 2.431169 0.000000 3.878211 2.563929 2.732512 4.389354 3.999180 3.555516 5.694245 3.263664 2.181228 3.446569 1.094672 3.920947 2.180344 3.449220 4.842487 5.020757 3.847088 2.757390 4.378984 3.418572 5.681833 6.443340 6.255016 2.720747 3.685961 4.353446 0.000000 6.354179 5.849420 4.609699 8.562920 8.011359 8.005892 10.080551 6.598573 3.440780 2.167393 3.922331 1.095999 3.434724 2.181556 8.495750 8.722826 8.220774 6.943229 8.643418 8.249769 10.350278 10.610498 10.607077 6.414117 4.719734 2.496209 5.016893 0.000000 5.872577 4.946281 4.651071 6.445631 6.375105 5.270128 7.726942 5.578061 3.437511 3.917105 2.168839 3.434560 1.096201 2.178311 6.755619 7.423223 6.273345 4.369922 5.714135 5.161233 7.736932 8.595380 8.052683 5.155605 5.473385 5.014228 2.499207 4.345421 0.000000 6.885362 6.206858 5.360824 8.296347 8.063560 7.327144 9.725847 6.915000 3.937944 3.446891 3.450436 2.185071 2.183688 1.094856 8.382131 8.993232 8.125640 6.289627 7.783526 7.416567 9.877814 10.476254 10.089985 6.610283 5.877377 4.352232 4.353852 2.519144 2.516249 0.000000 C11H16N2O 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 0 176.13049999999993 AuxInfo=1/0/N:6,7,14,12,13,10,11,5,4,9,8,3,2,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,14.1/rA:30O1NNCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;;s4;s4;s4;s1s2s5;s3;s9;s9;s10;s11;s12s13;s4;s5;s5;s6;s6;s6;s7;s7;s7;s2;s3;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4637607 0.3148465 0.2796935 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= 6786 NPrTT= 34272 LenC2= 6189 LenP2D= 20584. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 9.65D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 169 169 169 169 169 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -612.329092613560 -612.208578237921 0.120514375639 -612.545717756576 -0.337139518656 -612.601020488300 -0.055302731723 -612.668433247660 -0.067412759360 -612.674196637140 -0.005763389481 -612.674839393185 -0.000642756045 -612.674916467637 -0.000077074451 -612.674921308987 -0.000004841350 -612.674914709741 0.000006599246 -612.674914819213 -0.000000109472 -612.674914840094 -0.000000020882 -612.674914920502 -0.000000080408 -612.674914933093 -0.000000012591 -612.674914933983 -0.000000000890 -612.674914934021 -0.000000000038 -612.674914934026 -0.000000000005 -612.674914934 17 6.095187420696e+02 -3.137161511309e+03 1.059381892144e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=113383367. IVT= 109714 IEndB= 109714 NGot= 939524096 MDV= 828729502 LenX= 828729502 LenY= 828699477 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= 14878 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523620 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=113282498. 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 6.71D-15 1.08D-09 XBig12= 2.49D+02 7.23D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 6.71D-15 1.08D-09 XBig12= 6.32D+01 2.12D+00. 90 vectors produced by pass 2 Test12= 6.71D-15 1.08D-09 XBig12= 2.43D-01 6.48D-02. 90 vectors produced by pass 3 Test12= 6.71D-15 1.08D-09 XBig12= 6.17D-05 6.63D-04. 48 vectors produced by pass 4 Test12= 6.71D-15 1.08D-09 XBig12= 8.68D-09 1.05D-05. 3 vectors produced by pass 5 Test12= 6.71D-15 1.08D-09 XBig12= 6.88D-13 8.31D-08. 2 vectors produced by pass 6 Test12= 6.71D-15 1.08D-09 XBig12= 2.70D-16 1.70D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 413 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 135.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 179.705 -7.755 132.267 -14.082 -4.622 93.993 272.113 -17.808 251.098 -35.588 -16.147 185.121 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1382.200S 2018-01-23T22:50:47.000+01:00 -18.73950 -14.06301 -14.04749 -10.00734 -9.94728 -9.91276 -9.90967 -9.90283 -9.90246 -9.90088 -9.89888 -9.89435 -9.88617 -9.88310 -0.96604 -0.91220 -0.79206 -0.75250 -0.73258 -0.67181 -0.66589 -0.63833 -0.61613 -0.56930 -0.54998 -0.54138 -0.51017 -0.48884 -0.48022 -0.44702 -0.43236 -0.41473 -0.39426 -0.39007 -0.38527 -0.37807 -0.37043 -0.34690 -0.34545 -0.34172 -0.33338 -0.32588 -0.31336 -0.29883 -0.29582 -0.28989 -0.28460 -0.27266 -0.23445 -0.22130 -0.21024 -0.17880 -0.03459 -0.03081 -0.01915 0.04283 0.06637 0.08374 0.09044 0.10787 0.10927 0.11465 0.11741 0.12982 0.13624 0.13927 0.14299 0.14642 0.15377 0.15560 0.16169 0.17172 0.17990 0.18933 0.19559 0.21015 0.21415 0.22337 0.23437 0.23585 0.25263 0.26376 0.26740 0.27448 0.28502 0.29117 0.31149 0.31575 0.32581 0.32641 0.33596 0.34018 0.35040 0.35883 0.36178 0.36364 0.37487 0.38364 0.38907 0.39695 0.40521 0.41634 0.42324 0.42760 0.43398 0.43727 0.44823 0.45906 0.47078 0.47840 0.48934 0.50194 0.50874 0.53336 0.56184 0.59417 0.61346 0.62092 0.62920 0.66365 0.66854 0.67452 0.70617 0.73579 0.76839 0.77361 0.80186 0.81379 0.83432 0.85288 0.88632 0.91341 0.92017 0.95325 0.96599 0.96909 0.98768 0.99555 1.02640 1.04724 1.05135 1.05761 1.06052 1.11146 1.12674 1.12751 1.14665 1.17152 1.19600 1.24091 1.26592 1.27866 1.31141 1.35314 1.40582 1.48249 1.52740 1.70922 22.28575 22.41365 22.53644 22.54711 22.56093 22.63264 22.63731 22.64474 22.66178 22.67848 22.77745 31.43739 31.51781 41.55909 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 O N N C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.244518 -0.392110 -0.369377 -0.035199 -0.512693 -0.704762 -0.701265 0.222028 0.455693 -0.417716 -0.340525 -0.197755 -0.211323 -0.265580 0.244505 0.232832 0.197159 0.244768 0.217480 0.192632 0.203163 0.214717 0.220065 0.314830 0.306771 0.221823 0.233991 0.222647 0.221291 0.226427 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 O N N C C C C C C C C C C C -0.244518 -0.077280 -0.062606 0.209306 -0.082703 -0.049881 -0.063319 0.222028 0.455693 -0.195893 -0.106534 0.024892 0.009967 -0.039153 0.00000 5.15663964e-01 2.41480048e-02 -1.09588898e+00 1.79705197e+02 -7.75475887e+00 1.32267176e+02 -1.40823844e+01 -4.62229038e+00 9.39927297e+01 -3.5859 -0.0006 -0.0002 0.0006 4.3784 11.1625 27.0272 36.9375 42.3953 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.7741 36.8897 42.3441 49.3284 88.7398 150.6860 192.5487 214.4339 232.2388 245.7570 271.8258 283.1956 350.4098 379.6463 406.3578 413.7397 441.4927 474.0712 514.8062 527.9396 599.2669 613.5334 661.7576 693.0090 729.4677 756.8342 821.6660 822.7056 831.0803 880.0907 885.5054 920.1127 923.8046 959.0760 961.1397 966.4789 979.2399 981.7864 1021.7667 1063.8410 1086.2438 1125.4532 1152.9102 1169.8136 1176.3557 1180.9066 1204.7119 1244.2607 1282.5001 1304.5399 1313.6363 1336.3962 1340.5550 1378.1270 1384.0342 1395.1624 1430.4590 1442.5181 1448.7465 1466.8370 1473.0400 1482.5265 1484.9498 1488.9575 1498.0294 1600.1138 1615.5001 1630.3981 2965.8978 2968.3342 2971.7330 3001.8453 3036.2700 3057.2617 3067.5544 3071.5327 3075.9416 3118.0976 3127.6606 3141.1656 3154.2931 3168.2813 3497.8843 3522.7577 3.7334 3.2272 3.6446 5.4003 3.3049 4.0879 4.4775 1.0749 2.3400 1.1877 3.2332 3.0624 2.6106 2.4278 2.8912 2.1854 2.0718 3.2473 2.6889 1.6047 2.5096 6.2997 4.4487 1.9543 4.4870 1.7529 1.8295 2.0123 2.7711 1.5450 1.4847 1.4885 2.1679 1.3682 1.5362 2.2839 1.3027 5.8662 2.1659 1.8105 1.5013 2.2618 2.8166 1.0523 1.8592 1.1112 1.9208 1.5527 1.5713 2.3011 1.4351 1.5297 1.4260 1.2138 4.5655 1.2161 2.0388 1.5945 1.1882 1.0523 1.0522 1.0631 2.4204 1.0485 1.4506 5.3971 6.4121 6.4905 1.0361 1.0426 1.0548 1.0828 1.1005 1.0989 1.0982 1.0998 1.0989 1.0866 1.0864 1.0928 1.0942 1.1010 1.0764 1.0788 0.0016 0.0026 0.0039 0.0077 0.0153 0.0547 0.0978 0.0291 0.0744 0.0423 0.1408 0.1447 0.1889 0.2062 0.2813 0.2204 0.2379 0.4300 0.4199 0.2635 0.5310 1.3972 1.1478 0.5530 1.4067 0.5916 0.7277 0.8025 1.1277 0.7051 0.6859 0.7425 1.0900 0.7415 0.8361 1.2569 0.7360 3.3315 1.3323 1.2072 1.0437 1.6880 2.2058 0.8485 1.5158 0.9130 1.6425 1.4163 1.5227 2.3072 1.4591 1.6097 1.5099 1.3582 5.1526 1.3946 2.4580 1.9548 1.4693 1.3340 1.3452 1.3766 3.1446 1.3695 1.9179 8.1416 9.8598 10.1653 5.3700 5.4127 5.4883 5.7489 5.9777 6.0516 6.0885 6.1135 6.1260 6.2242 6.2614 6.3528 6.4143 6.5117 7.7592 7.8880 0.2062 0.9735 0.2882 4.1921 3.3552 5.4033 2.6633 0.8603 11.0219 2.3267 0.6259 4.6262 1.7330 2.6956 0.3116 1.3931 55.5255 22.3085 58.1242 76.6242 66.1749 1.7601 18.5059 38.1281 0.6518 86.1214 3.5734 1.0047 9.1193 2.3511 9.9538 5.9430 5.8361 0.2537 0.2478 2.9190 0.6378 0.5946 5.6673 22.1923 9.6169 16.2703 21.2342 1.4061 34.1534 10.0922 40.0931 27.7823 26.7113 4.7948 4.4003 8.1230 15.2175 15.5093 22.3064 9.2574 37.5526 76.8960 26.8773 4.7233 6.8264 10.3550 89.1372 23.6321 27.8244 16.6878 145.5738 100.1600 35.7973 17.9953 32.2276 2.4393 13.5905 12.2845 78.2528 20.1990 67.1525 10.3685 1.0816 24.8010 37.4542 14.6219 18.0185 32.7575 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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