Gaussian 09 GINC-KIMIK2022 CBGUSER 000269722 EM64L-G09RevD.01 27-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 176.13049999999993 0 1 AuxInfo=1/0/N:14,9,10,11,12,6,7,4,5,8,13,3,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,10.3,11.3/rA:30ONNCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;s2;s2;s3s4;s3s5;s2;s8;s8;s9;s10;s1s11s12;s1;s4;s4;s5;s5;s6;s6;s7;s7;s3;s9;s10;s11;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26573.inp" -scrdir="/scratch/" chk=000269722.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 000269722 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 R31 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 14 14 14 13 14 4 5 8 6 7 23 6 15 16 7 17 18 19 20 21 22 9 10 11 24 12 25 13 26 13 27 28 29 30 1.3794 1.4472 1.502 1.5021 1.4593 1.4965 1.4965 1.0265 1.5418 1.1116 1.1105 1.5418 1.1105 1.1116 1.1121 1.1112 1.1112 1.1121 1.4022 1.4106 1.3986 1.0915 1.3883 1.0898 1.3991 1.0844 1.4115 1.0876 1.0979 1.0937 1.0937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 4 4 5 6 6 7 2 2 2 6 6 15 2 2 2 7 7 17 3 3 3 4 4 19 3 3 3 5 5 21 2 2 9 8 8 11 8 8 12 9 9 13 10 10 13 1 1 11 1 1 1 28 28 29 1 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 14 14 14 14 5 8 8 7 23 23 6 15 16 15 16 16 7 17 18 17 18 18 4 19 20 19 20 20 5 21 22 21 22 22 9 10 10 11 24 24 12 25 25 13 26 26 13 27 27 11 12 12 28 29 30 29 30 30 117.7974 110.4725 111.4427 111.4365 110.6838 109.1366 109.1366 108.8888 112.8522 108.0698 109.6026 109.8663 107.5201 108.8955 108.0669 112.8502 109.8626 109.6039 107.5205 109.6679 112.9646 107.7625 109.399 109.439 107.5288 109.6745 107.7589 112.9638 109.4351 109.3996 107.5293 115.9913 123.8556 120.153 120.3988 119.5243 120.0769 120.2219 120.0082 119.7699 118.5888 119.7614 121.6498 118.7633 121.7839 119.4528 125.6528 112.473 121.8741 101.7756 110.3669 110.3604 110.975 110.9758 111.9487 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 13 13 13 5 5 5 8 8 8 4 4 4 8 8 8 4 4 5 5 7 7 7 23 23 23 6 6 6 23 23 23 2 2 2 15 15 15 16 16 16 2 2 2 17 17 17 18 18 18 2 2 10 10 2 2 9 9 8 8 24 24 8 8 25 25 9 9 26 26 10 10 27 27 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 14 14 14 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 6 6 6 6 6 6 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 11 12 28 29 30 6 15 16 6 15 16 7 17 18 7 17 18 9 10 9 10 4 19 20 4 19 20 5 21 22 5 21 22 3 19 20 3 19 20 3 19 20 3 21 22 3 21 22 3 21 22 11 24 11 24 12 25 12 25 13 26 13 26 13 27 13 27 1 12 1 12 1 11 1 11 0.048 -179.9593 179.9563 62.0887 -62.1779 60.2277 -61.7094 179.5314 -175.3179 62.745 -56.0143 -60.2155 -179.5168 61.7267 175.3265 56.0253 -62.7312 118.0561 -61.936 -118.0332 61.9748 59.111 -63.2016 178.1634 179.2374 56.9248 -61.7102 -59.0987 -178.1481 63.219 -179.2251 61.7254 -56.9074 -58.8843 65.5273 -176.8989 65.0034 -170.5851 -53.0113 -177.0619 -52.6503 64.9235 58.8593 176.8712 -65.5562 177.0351 -64.953 52.6196 -65.0312 52.9808 170.5534 -179.9957 0.0022 -0.0033 179.9946 179.9968 -0.0027 0.005 -179.9944 0.0002 179.9987 -179.9977 0.0008 -0.0036 179.9983 179.9959 -0.0022 179.9933 0.0013 -0.0051 -179.9972 -179.9926 0.0004 0.0056 179.9986 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 171 180 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= 6202 LenP2D= 20867. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 6.13D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Using GEDIIS/GDIIS optimizer. local minimum Step number 28 out of a maximum of 171 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00443 0.00524 0.00587 0.00769 0.00806 0.01069 0.01580 0.01904 0.01948 0.02010 0.02035 0.02063 0.02082 0.02102 0.02122 0.02161 0.02198 0.02603 0.04193 0.04759 0.04817 0.05374 0.05529 0.06088 0.06491 0.07142 0.08563 0.08680 0.08800 0.08975 0.09283 0.09553 0.10044 0.10575 0.11816 0.12683 0.14930 0.15451 0.15652 0.15929 0.16010 0.16126 0.16496 0.16760 0.16961 0.20911 0.21643 0.22371 0.23093 0.24123 0.25975 0.26305 0.27264 0.27665 0.29341 0.31344 0.31873 0.32340 0.32385 0.32421 0.32449 0.32490 0.32605 0.33000 0.33432 0.34308 0.34397 0.34456 0.34910 0.34977 0.35778 0.36396 0.37028 0.38247 0.39102 0.41128 0.41518 0.44010 0.45282 0.46489 0.48030 0.49634 0.57345 1.04602 RFO step: Lambda=-1.46142753D-06. 1 2 3 0.00197869 0.00000290 0.00000000 0.00000481 0.00000448 0.00000448 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 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 2.66792 2.76125 2.80591 2.79237 2.69275 2.79495 2.79284 1.94224 2.90774 2.10661 2.08095 2.91267 2.08662 2.10836 2.11372 2.08884 2.08902 2.11365 2.69118 2.70063 2.66612 2.06911 2.65898 2.06702 2.67699 2.06853 2.67127 2.06882 2.07962 2.09506 2.09514 2.04292 1.96957 2.07162 2.07212 1.94050 1.97171 1.96970 1.93543 1.92430 1.91709 1.89301 1.90843 1.88467 1.92985 1.90206 1.94656 1.89004 1.90222 1.89187 1.89884 1.96667 1.90623 1.89187 1.90595 1.89355 1.91584 1.90681 1.96391 1.90172 1.88367 1.89082 2.10964 2.12885 2.04415 2.12534 2.09379 2.06362 2.11797 2.10250 2.06252 2.09479 2.07367 2.11460 2.10432 2.10775 2.07098 2.18212 2.02141 2.07965 1.83758 1.94656 1.94657 1.91208 1.91226 1.90752 0.00022 3.14055 -3.13645 1.07436 -1.06385 0.95060 -1.14628 3.06202 -2.79132 1.39499 -0.67989 -0.93324 -3.00880 1.18639 2.80886 0.73331 -1.35469 0.77081 -2.40721 -3.00634 0.09882 1.05710 -1.04140 3.13609 -2.99077 1.19392 -0.91178 -1.05250 -3.13682 1.04551 2.99428 0.90996 -1.19089 -0.98753 1.15663 -3.06670 1.12787 -3.01115 -0.95129 -3.10406 -0.95990 1.09996 0.96758 3.05501 -1.17854 3.05041 -1.14535 0.90429 -1.17805 0.90938 2.95902 3.10852 -0.00086 0.00164 -3.10773 -3.09377 0.06916 0.01269 -3.10756 -0.01207 -3.13667 3.09785 -0.02676 -0.01668 -3.14064 3.10405 -0.01991 -3.13468 0.00821 -0.01048 3.13241 -3.13449 0.00592 -0.01017 3.13025 -0.00040 -0.00007 0.00016 -0.00010 -0.00001 -0.00026 -0.00014 -0.00022 0.00012 -0.00002 -0.00002 0.00017 0.00001 0.00007 -0.00001 0.00000 -0.00005 -0.00001 0.00007 -0.00007 -0.00009 -0.00003 0.00000 -0.00008 -0.00031 0.00000 -0.00005 -0.00005 -0.00008 -0.00008 -0.00007 -0.00036 -0.00007 0.00022 -0.00017 0.00008 -0.00004 -0.00004 -0.00002 0.00000 0.00001 -0.00001 0.00002 0.00000 -0.00001 -0.00004 0.00003 0.00004 -0.00002 0.00001 -0.00002 0.00000 -0.00001 0.00006 0.00000 -0.00003 -0.00003 0.00001 0.00000 -0.00001 0.00006 -0.00003 0.00001 0.00003 -0.00004 0.00005 0.00002 -0.00006 -0.00006 -0.00002 0.00008 -0.00003 0.00002 0.00001 0.00001 0.00002 -0.00004 -0.00020 0.00012 0.00008 0.00001 0.00000 -0.00002 0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00002 0.00004 0.00004 -0.00008 -0.00006 -0.00007 -0.00002 -0.00004 -0.00004 -0.00007 -0.00008 -0.00008 0.00004 0.00001 -0.00002 -0.00005 0.00006 0.00000 0.00004 0.00003 -0.00003 0.00001 -0.00006 -0.00004 0.00000 -0.00003 -0.00001 0.00003 -0.00001 0.00002 0.00001 -0.00002 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00003 0.00002 0.00001 0.00000 -0.00001 -0.00003 0.00002 0.00001 -0.00001 0.00001 0.00000 0.00003 0.00002 0.00000 -0.00003 -0.00003 -0.00005 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00003 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00031 0.00008 0.00044 0.00020 0.00044 -0.00027 -0.00029 -0.00026 0.00002 0.00009 -0.00008 -0.00011 -0.00010 0.00022 0.00003 -0.00014 -0.00019 0.00005 0.00003 -0.00032 -0.00027 -0.00006 0.00017 -0.00003 0.00033 -0.00002 -0.00024 0.00006 -0.00008 0.00005 0.00005 0.00012 -0.00104 -0.00057 -0.00037 -0.00010 0.00009 0.00020 -0.00029 -0.00026 -0.00005 0.00024 0.00021 0.00017 -0.00036 -0.00006 0.00015 0.00030 -0.00013 0.00011 0.00015 -0.00020 0.00008 -0.00025 0.00029 -0.00006 -0.00005 0.00004 -0.00001 0.00009 -0.00001 -0.00006 -0.00020 -0.00008 0.00026 -0.00008 -0.00035 0.00043 -0.00016 -0.00009 0.00026 -0.00009 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-0.00008 0.00393 0.00328 -0.00067 -0.00132 -0.00015 -0.00041 -0.00005 0.00144 0.00118 0.00154 -0.00106 -0.00097 -0.00110 -0.00259 -0.00250 -0.00264 0.00039 0.00066 0.00030 -0.00001 0.00026 -0.00010 0.00052 0.00080 0.00044 0.00256 0.00237 0.00248 0.00287 0.00268 0.00279 0.00327 0.00308 0.00319 0.00058 0.00058 0.00120 0.00119 -0.00048 -0.00153 -0.00112 -0.00217 -0.00044 -0.00028 -0.00045 -0.00028 0.00030 -0.00008 0.00131 0.00094 0.00013 -0.00043 -0.00004 -0.00060 0.00000 0.00050 0.00037 0.00088 2.66718 2.76125 2.80661 2.79239 2.69349 2.79388 2.79211 1.94190 2.90820 2.10664 2.08085 2.91302 2.08648 2.10865 2.11376 2.08884 2.08888 2.11365 2.69112 2.70056 2.66613 2.06912 2.65891 2.06696 2.67682 2.06861 2.67136 2.06885 2.07948 2.09507 2.09519 2.04233 1.96844 2.07124 2.07109 1.94095 1.97220 1.97029 1.93513 1.92396 1.91704 1.89333 1.90861 1.88488 1.92932 1.90210 1.94676 1.89097 1.90130 1.89221 1.89893 1.96680 1.90624 1.89197 1.90599 1.89319 1.91485 1.90697 1.96433 1.90206 1.88396 1.89063 2.10915 2.12918 2.04430 2.12533 2.09358 2.06383 2.11778 2.10233 2.06290 2.09472 2.07366 2.11468 2.10442 2.10805 2.07058 2.18182 2.02169 2.07967 1.83771 1.94649 1.94643 1.91221 1.91229 1.90744 0.00077 -3.14154 -3.13717 1.07344 -1.06452 0.95170 -1.14516 3.06311 -2.79456 1.39177 -0.68314 -0.93601 -3.01240 1.18222 2.81019 0.73379 -1.35477 0.77475 -2.40392 -3.00702 0.09750 1.05695 -1.04181 3.13604 -2.98932 1.19510 -0.91023 -1.05356 -3.13779 1.04441 2.99169 0.90746 -1.19353 -0.98715 1.15729 -3.06639 1.12786 -3.01089 -0.95139 -3.10354 -0.95910 1.10040 0.97014 3.05738 -1.17605 3.05327 -1.14267 0.90708 -1.17477 0.91246 2.96221 3.10910 -0.00028 0.00284 -3.10654 -3.09425 0.06763 0.01157 -3.10973 -0.01251 -3.13695 3.09740 -0.02704 -0.01639 -3.14073 3.10536 -0.01898 -3.13455 0.00778 -0.01052 3.13181 -3.13450 0.00642 -0.00979 3.13112 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000401 0.000076 0.009672 0.001979 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.917714e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 14 14 14 13 14 4 5 8 6 7 23 6 15 16 7 17 18 19 20 21 22 9 10 11 24 12 25 13 26 13 27 28 29 30 1.4118 1.4612 1.4848 1.4777 1.4249 1.479 1.4779 1.0278 1.5387 1.1148 1.1012 1.5413 1.1042 1.1157 1.1185 1.1054 1.1055 1.1185 1.4241 1.4291 1.4109 1.0949 1.4071 1.0938 1.4166 1.0946 1.4136 1.0948 1.1005 1.1087 1.1087 -DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 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 13 4 4 5 6 6 7 2 2 2 6 6 15 2 2 2 7 7 17 3 3 3 4 4 19 3 3 3 5 5 21 2 2 9 8 8 11 8 8 12 9 9 13 10 10 13 1 1 11 1 1 1 28 28 29 1 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 14 14 14 14 5 8 8 7 23 23 6 15 16 15 16 16 7 17 18 17 18 18 4 19 20 19 20 20 5 21 22 21 22 22 9 10 10 11 24 24 12 25 25 13 26 26 13 27 27 11 12 12 28 29 30 29 30 30 117.0506 112.8479 118.6952 118.7237 111.1827 112.9704 112.8555 110.892 110.2542 109.8411 108.4616 109.3451 107.9837 110.5723 108.9802 111.5295 108.2916 108.9894 108.3964 108.7954 112.6817 109.2192 108.3964 109.2031 108.4926 109.7697 109.252 112.5238 108.9604 107.9263 108.3363 120.8734 121.9742 117.1213 121.773 119.9652 118.237 121.3509 120.4646 118.1736 120.0225 118.8124 121.1578 120.5688 120.7651 118.6586 125.0265 115.8183 119.1552 105.2856 111.5296 111.53 109.554 109.5642 109.2927 -DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 14 14 13 13 13 5 5 5 8 8 8 4 4 4 8 8 8 4 4 5 5 7 7 7 23 23 23 6 6 6 23 23 23 2 2 2 15 15 15 16 16 16 2 2 2 17 17 17 18 18 18 2 2 10 10 2 2 9 9 8 8 24 24 8 8 25 25 9 9 26 26 10 10 27 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 13 13 14 14 14 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 6 6 6 6 6 6 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 11 12 28 29 30 6 15 16 6 15 16 7 17 18 7 17 18 9 10 9 10 4 19 20 4 19 20 5 21 22 5 21 22 3 19 20 3 19 20 3 19 20 3 21 22 3 21 22 3 21 22 11 24 11 24 12 25 12 25 13 26 13 26 13 27 13 27 1 12 1 12 1 11 1 0.0125 -180.0595 -179.7051 61.5565 -60.9542 54.4651 -65.6767 175.4409 -159.9309 79.9273 -38.9551 -53.4709 -172.3913 67.975 160.9358 42.0154 -77.6183 44.1644 -137.9228 -172.2509 5.6619 60.5671 -59.6679 179.6845 -171.3582 68.4067 -52.2409 -60.304 -179.7265 59.9035 171.5595 52.137 -68.233 -56.5814 66.27 -175.7087 64.6224 -172.5262 -54.505 -177.8496 -54.9981 63.0231 55.4382 175.0391 -67.5251 174.7753 -65.6237 51.812 -67.4973 52.1037 169.5394 178.1049 -0.0493 0.0941 -178.06 -177.26 3.9625 0.7272 -178.0502 -0.6913 -179.7181 177.4936 -1.5332 -0.9559 -179.9455 177.8487 -1.1409 -179.6039 0.4703 -0.6004 179.4739 -179.5932 0.3393 -0.5827 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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:14,9,10,11,12,6,7,4,5,8,13,3,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,10.3,11.3/rA:30ONNCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;s2;s2;s3s4;s3s5;s2;s8;s8;s9;s10;s1s11s12;s1;s4;s4;s5;s5;s6;s6;s7;s7;s3;s9;s10;s11;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.609603 0.000000 8.353656 2.888854 0.000000 6.328761 1.502039 2.483932 0.000000 6.328789 1.502056 2.484022 2.467894 0.000000 7.817905 2.476450 1.496506 1.541826 2.907402 0.000000 7.817980 2.476559 1.496502 2.907404 1.541816 2.461929 0.000000 4.150855 1.459282 4.265525 2.447082 2.447007 3.787759 3.787783 0.000000 3.710511 2.426763 5.304074 3.475675 3.475430 4.688543 4.688520 1.402217 0.000000 3.606175 2.532382 4.890195 3.097370 3.097577 4.548225 4.548338 1.410626 2.437874 0.000000 2.471857 3.728215 6.615887 4.665107 4.664919 5.993248 5.993237 2.430410 1.398567 2.818520 0.000000 2.320300 3.788914 6.276229 4.378792 4.378915 5.873518 5.873598 2.426714 2.813831 1.388349 2.456710 0.000000 1.379439 4.234595 7.007621 5.008866 5.008823 6.473427 6.473457 2.777662 2.405419 2.409536 1.399075 1.411519 0.000000 1.447182 6.489583 9.338579 7.290316 7.289937 8.725099 8.724884 5.073055 4.269421 4.825011 2.873387 3.661677 2.420562 0.000000 6.303854 2.188303 2.772028 1.111614 2.776741 2.182413 3.349794 2.776149 4.020191 2.891310 5.029706 4.166055 5.067523 7.423143 0.000000 6.118497 2.127011 3.447732 1.110529 3.419309 2.185002 3.899711 2.649642 3.358702 3.343546 4.435204 4.415260 4.855122 6.972369 1.792266 0.000000 6.118684 2.127002 3.447772 3.419297 1.110548 3.899572 2.184960 2.649590 3.358268 3.344044 4.434912 4.415645 4.855169 6.971787 3.785587 4.237759 0.000000 6.303629 2.188288 2.772390 2.776850 1.111607 3.350117 2.182416 2.775912 4.019782 2.891347 5.029296 4.165961 5.067233 7.422489 2.623660 3.785590 1.792280 0.000000 8.088895 2.762728 2.185152 2.180126 3.360620 1.112077 2.786126 4.080598 4.681865 5.092949 6.032767 6.350179 6.731951 8.841074 3.095391 2.469706 4.162918 4.066469 0.000000 8.466449 3.441122 2.118678 2.179963 3.895298 1.111162 3.410312 4.613282 5.547582 5.199542 6.782234 6.488868 7.167738 9.414585 2.468482 2.549646 4.939116 4.144117 1.793250 0.000000 8.466427 3.441183 2.118645 3.895161 2.179921 3.410300 1.111185 4.613207 5.547491 5.199535 6.782138 6.488818 7.167652 9.414132 4.143519 4.939114 2.549747 2.468252 3.795892 4.222494 0.000000 8.089250 2.763108 2.185135 3.360954 2.180123 2.786250 1.112073 4.080903 4.682141 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2.468201 0.000000 7.977717 2.490344 1.479025 1.538708 2.905747 0.000000 7.940252 2.481880 1.477909 2.888284 1.541316 2.439554 0.000000 4.278227 1.424944 4.283678 2.503390 2.497550 3.793469 3.790041 0.000000 3.775532 2.478138 5.194729 3.022514 3.811201 4.339107 4.918110 1.424109 0.000000 3.700265 2.495904 5.149057 3.726803 2.895708 4.970404 4.389108 1.429113 2.434350 0.000000 2.509127 3.777070 6.569558 4.393324 4.969607 5.747136 6.198446 2.476794 1.410852 2.819434 0.000000 2.393682 3.782624 6.528873 4.903507 4.299233 6.234601 5.779172 2.472778 2.811215 1.407072 2.440506 0.000000 1.411804 4.293949 7.150704 5.184680 5.173261 6.573081 6.568327 2.869588 2.448925 2.449725 1.416600 1.413576 0.000000 1.461191 6.564656 9.405631 7.249581 7.578189 8.636419 8.916980 5.169705 4.302971 4.899011 2.892837 3.724403 2.450429 0.000000 6.794548 2.143233 2.723614 1.114769 2.783963 2.167187 3.323369 2.954068 3.554946 3.934515 4.793131 5.083022 5.450338 7.518669 0.000000 6.301231 2.127736 3.407638 1.101194 3.414021 2.168600 3.872946 2.662200 2.612119 4.031846 3.932083 4.990024 4.962394 6.767611 1.792584 0.000000 6.224489 2.112828 3.411591 3.408668 1.104189 3.868476 2.159441 2.659207 4.006549 2.637816 4.975582 3.944500 4.956744 7.370055 3.800766 4.222620 0.000000 6.725379 2.153665 2.775713 2.820252 1.115698 3.384375 2.177053 2.949095 4.295344 3.078980 5.359840 4.439593 5.426581 7.847508 2.677510 3.823320 1.800442 0.000000 8.040937 2.779937 2.171287 2.169113 3.323613 1.118531 2.739094 3.980122 4.350258 5.228112 5.740211 6.426102 6.654669 8.615430 3.083644 2.456148 4.078466 4.067823 0.000000 8.692963 3.437370 2.117942 2.169867 3.898537 1.105364 3.393358 4.637371 5.015785 5.849997 6.393357 7.066199 7.310512 9.257956 2.452002 2.514908 4.914890 4.193389 1.804788 0.000000 8.633282 3.426928 2.117461 3.878897 2.169082 3.393960 1.105460 4.632554 5.867590 4.981166 7.085096 6.361331 7.303007 9.706944 4.122929 4.913043 2.517266 2.444312 3.751124 4.220029 0.000000 8.006846 2.775590 2.168338 3.315305 2.165162 2.738223 1.118494 3.981067 4.959346 4.654365 6.218341 5.967161 6.654589 8.915360 4.023343 4.106432 2.415476 3.083811 2.561613 3.749330 1.803061 0.000000 9.557222 3.856357 1.027791 3.374565 3.386903 2.104838 2.102508 5.280016 6.147039 6.144665 7.535970 7.529115 8.149598 10.388048 3.627404 4.229912 4.226486 3.673493 2.566031 2.410556 2.407828 2.560149 0.000000 4.659123 2.716099 5.047669 2.796910 4.178418 3.942410 5.010479 2.187374 1.094927 3.436116 2.156641 3.905391 3.428732 4.938024 3.476152 2.055418 4.544490 4.746054 3.826262 4.482600 6.052515 4.971678 5.919715 0.000000 4.545001 2.752122 4.967515 4.034058 2.555887 5.108029 4.054621 2.196338 3.437491 1.093819 3.912472 2.151658 3.426219 5.844119 4.120613 4.587505 2.127162 2.531502 5.463467 6.022319 4.424276 4.444354 5.922328 4.360560 0.000000 2.801887 4.639674 7.323043 5.048732 5.930263 6.345525 7.064875 3.454676 2.162698 3.913776 1.094618 3.442602 2.193064 2.594165 5.476325 4.386366 5.986556 6.353243 6.253995 6.886573 8.006791 7.021675 8.254163 2.456568 5.006965 0.000000 2.572287 4.672982 7.289353 5.847256 4.940853 7.145288 6.435240 3.466701 3.905902 2.180433 3.426428 1.094773 2.163585 4.028864 5.942239 6.020987 4.445280 4.958228 7.375009 7.997025 6.875498 6.657996 8.276015 4.999977 2.483694 4.342611 0.000000 2.047925 7.567560 10.420539 8.298793 8.504090 9.698611 9.879071 6.155004 5.372356 5.729371 3.967612 4.441577 3.332499 1.100486 8.528143 7.847418 8.229236 8.728719 9.689823 10.331437 10.622881 9.884343 11.410830 6.036090 6.592807 3.687860 4.507517 0.000000 2.133820 6.552857 9.367605 7.245283 7.630747 8.527456 8.861456 5.220845 4.227421 5.131496 2.881812 4.093744 2.776675 1.108656 7.668160 6.696160 7.396483 8.049460 8.364415 9.170050 9.702067 8.726165 10.310380 4.721134 6.124399 2.387188 4.528089 1.804684 0.000000 2.133860 6.560012 9.320686 7.032893 7.676336 8.459311 9.000064 5.215011 4.222612 5.123484 2.873379 4.090337 2.772395 1.108701 7.210677 6.458828 7.625023 7.876527 8.508220 8.965767 9.834331 9.076804 10.303580 4.730893 6.106878 2.384032 4.522783 1.804834 1.808468 0.000000 2.3173554 0.2881617 0.2623197 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. 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 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= 6179 LenP2D= 20765. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 5.45D-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= 168 168 168 169 169 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -612.424673004910 -612.495171771924 -0.070498767014 -612.623073417473 -0.127901645549 -612.625562231961 -0.002488814488 -612.631010534334 -0.005448302373 -612.631701960639 -0.000691426305 -612.631725217271 -0.000023256632 -612.631728482319 -0.000003265048 -612.631650267586 0.000078214733 -612.631650637780 -0.000000370194 -612.631650574376 0.000000063403 -612.631650802208 -0.000000227831 -612.631650805356 -0.000000003148 -612.631650805900 -0.000000000544 -612.631650805962 -0.000000000062 -612.631650805965 -0.000000000003 -612.631650806 16 6.098710580355e+02 -3.182241479814e+03 1.082067364880e+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. 2.02525089e-01 4.85580333e-01 4.87549817e-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 0.009487715 -0.004293185 -0.004600004 -0.002751107 -0.010838951 -0.010672704 0.009088514 0.005989470 0.005567688 -0.003246642 0.007102403 0.006634213 -0.003215151 0.006500242 0.007232102 -0.003075161 -0.004089712 -0.008574575 -0.002976232 -0.008669348 -0.004069334 -0.010594644 0.010298838 0.010698557 -0.001840202 0.001901078 0.001988100 -0.009299738 -0.002760847 -0.002541193 0.004949549 0.003268803 0.003178114 -0.000619921 0.000684305 0.000703756 0.000503109 -0.009434151 -0.009577900 0.005953202 -0.008526916 -0.008818248 -0.001039819 -0.003100644 -0.000637879 -0.001531937 -0.002545984 0.001516182 -0.001637720 0.001514098 -0.002494634 -0.001121170 -0.000635044 -0.003061249 0.002209857 0.000852852 0.002864570 0.001979063 -0.000508134 0.001689552 0.001928936 0.001759332 -0.000531389 0.002136986 0.002937707 0.000834771 -0.005678093 -0.002033749 -0.001905401 -0.003186524 0.000116352 0.000208001 -0.002790751 -0.002376414 -0.002301988 0.004626682 0.003558429 0.003470496 0.003272046 -0.001965697 -0.002083753 0.005416562 0.004523849 0.004445543 0.001612389 0.001576413 0.009182172 0.001440200 0.009194605 0.001656433 0.010838951 0.005005147 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -612.642354982097 -612.643211047506 -0.000856065409 -612.643203872231 0.000007175274 -612.643216443244 -0.000012571013 -612.643386577978 -0.000170134734 -612.643385762387 0.000000815591 -612.643387057763 -0.000001295376 -612.643387080643 -0.000000022880 -612.643387105040 -0.000000024397 -612.643387105978 -0.000000000937 -612.643387106048 -0.000000000070 -612.643387106074 -0.000000000026 -612.643387106 12 6.095573486183e+02 -3.169714265504e+03 1.075903869672e+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. (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 -18.777702 -14.001840 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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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.13233 0.85937 0.94471 0.90220 0.98555 1.12586 1.31695 0.20189 0.32177 0.48114 1.15919 0.83106 0.81236 0.75469 0.92603 0.94731 1.19313 0.09078 0.08309 0.38938 1.15936 0.83106 0.83351 0.75054 0.92922 0.91864 1.19589 0.13863 0.09085 0.44836 1.17432 0.81417 0.73437 0.61691 0.88069 0.85553 0.89818 0.06446 0.12833 0.17538 1.17431 0.81421 0.73299 0.62033 0.86941 0.82899 0.94126 0.05862 0.11629 0.19639 1.17433 0.81424 0.73189 0.62435 0.86388 0.83489 0.93136 0.10899 0.11040 0.21528 1.17433 0.81421 0.72975 0.64325 0.87374 0.86600 0.89070 0.11922 0.12834 0.18891 1.17439 0.81409 0.76325 0.31804 0.82883 0.93567 0.80856 -0.10124 -0.19522 0.18761 1.17433 0.81408 0.74525 0.54854 0.91151 0.91978 0.79552 0.09906 0.12123 0.25758 1.17433 0.81411 0.74665 0.54001 0.91896 0.91654 0.79369 0.03020 0.14230 0.27583 1.17432 0.81412 0.74563 0.52902 0.91951 0.91297 0.80144 0.05366 0.11971 0.28746 1.17435 0.81408 0.74756 0.55845 0.92024 0.92145 0.78438 0.07656 0.13009 0.24726 1.17444 0.81407 0.77208 0.31550 0.75342 0.95048 0.83387 -0.03821 -0.09419 0.20123 1.17435 0.81433 0.74764 0.68390 0.87422 0.80303 0.95747 0.17758 0.11686 0.18778 0.51042 0.27363 0.51778 0.28020 0.51534 0.27068 0.51053 0.28239 0.51061 0.29993 0.51528 0.27507 0.51535 0.27289 0.51076 0.29927 0.50636 0.22420 0.51745 0.26556 0.51854 0.24357 0.51639 0.24974 0.51249 0.24459 0.51346 0.24581 0.51194 0.27194 0.51194 0.27224 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 -0.271767 -0.187016 -0.296060 -0.342334 -0.352812 -0.409616 -0.428434 0.466010 -0.386884 -0.352625 -0.357853 -0.374401 0.317308 -0.537159 0.215957 0.202023 0.213981 0.207083 0.189454 0.209651 0.211752 0.189968 0.269438 0.216990 0.237895 0.233871 0.242919 0.240732 0.216113 0.215816 0.00000 -6.10034652e-01 6.90164864e-01 2.66423150e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5506 1.7542 0.6772 2.4372 -69.6070 -76.2371 -89.2806 6.8339 -2.5011 0.0573 8.7679 2.1378 -10.9057 6.8339 -2.5011 0.0573 11.3189 -10.4731 -9.9368 0.2393 41.4245 23.6240 5.4778 -1.7836 -4.2016 6.9792 -3894.0622 -617.3374 -173.0302 121.8860 -84.1151 -21.1273 13.0143 -21.1415 7.6003 -818.3268 -832.1526 -142.4537 -4.2630 -3.2990 -4.3511 0 -612.6433871 7.495E-9 9.43E-5 6.5187548,1.5893907,-8.1081455,5.0808625,-1.8594918,0.0425978 C01 [X(C11H16N2O1)] -0.6100347 0.6901649 0.2664232 @ -0.000260990 0.000023466 -0.000017567 0.000039461 0.000103497 0.000196134 0.000076578 0.000110097 0.000027612 -0.000007777 0.000065509 -0.000259503 0.000230466 -0.000016233 -0.000110348 -0.000214805 -0.000243145 0.000102618 -0.000214855 0.000168165 0.000060408 -0.000068775 -0.000295129 -0.000078837 0.000112363 -0.000026114 0.000060665 -0.000019807 -0.000064227 -0.000037447 0.000156944 -0.000144735 -0.000022422 -0.000001995 0.000049493 0.000010917 0.000146797 0.000115828 0.000017311 -0.000060003 0.000053696 0.000046973 0.000006985 -0.000001093 0.000018491 -0.000016011 -0.000013048 -0.000005412 0.000071962 0.000008427 -0.000029548 -0.000072390 0.000003624 -0.000071599 -0.000049684 0.000035244 -0.000018802 -0.000013700 0.000004987 0.000016579 0.000019563 0.000048054 0.000046762 -0.000048647 -0.000025503 0.000003365 0.000214349 -0.000017652 -0.000045074 0.000047814 -0.000011565 0.000014049 -0.000001400 0.000078254 0.000091961 0.000003057 -0.000006640 -0.000008907 0.000001671 0.000053139 0.000015305 -0.000076254 0.000020563 0.000004020 -0.000004273 -0.000023540 -0.000079478 0.000003357 -0.000053418 0.000051777 176.13049999999993 AuxInfo=1/0/N:14,9,10,11,12,6,7,4,5,8,13,3,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,10.3,11.3/rA:30ONNCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;s2;s2;s3s4;s3s5;s2;s8;s8;s9;s10;s1s11s12;s1;s4;s4;s5;s5;s6;s6;s7;s7;s3;s9;s10;s11;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000269722 EM64L-G09RevD.01 27-Feb-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:14,9,10,11,12,6,7,4,5,8,13,3,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,10.3,11.3/rA:30ONNCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;s2;s2;s3s4;s3s5;s2;s8;s8;s9;s10;s1s11s12;s1;s4;s4;s5;s5;s6;s6;s7;s7;s3;s9;s10;s11;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27803.inp" -scrdir="/scratch/" chk=000269722-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 000269722 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| 0.000311 0.000094 0.020651 0.006680 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.067341e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 871.6096433450 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:14,9,10,11,12,6,7,4,5,8,13,3,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,10.3,11.3/rA:30ONNCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;s2;s2;s3s4;s3s5;s2;s8;s8;s9;s10;s1s11s12;s1;s4;s4;s5;s5;s6;s6;s7;s7;s3;s9;s10;s11;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.702397 0.000000 8.556599 2.867228 0.000000 6.576275 1.484824 2.453897 0.000000 6.524179 1.477657 2.469988 2.468202 0.000000 7.977718 2.490345 1.479025 1.538708 2.905747 0.000000 7.940252 2.481880 1.477910 2.888285 1.541317 2.439555 0.000000 4.278227 1.424944 4.283678 2.503390 2.497550 3.793469 3.790042 0.000000 3.775532 2.478138 5.194728 3.022514 3.811201 4.339106 4.918110 1.424109 0.000000 3.700265 2.495904 5.149057 3.726803 2.895708 4.970404 4.389108 1.429113 2.434350 0.000000 2.509127 3.777070 6.569558 4.393325 4.969608 5.747136 6.198447 2.476794 1.410853 2.819434 0.000000 2.393682 3.782624 6.528873 4.903507 4.299233 6.234601 5.779172 2.472779 2.811215 1.407071 2.440506 0.000000 1.411804 4.293949 7.150704 5.184680 5.173261 6.573081 6.568327 2.869588 2.448925 2.449725 1.416600 1.413576 0.000000 1.461191 6.564656 9.405631 7.249581 7.578189 8.636419 8.916980 5.169705 4.302971 4.899010 2.892837 3.724403 2.450429 0.000000 6.794548 2.143233 2.723614 1.114768 2.783962 2.167187 3.323369 2.954067 3.554946 3.934515 4.793130 5.083022 5.450338 7.518668 0.000000 6.301230 2.127736 3.407639 1.101194 3.414022 2.168600 3.872947 2.662200 2.612118 4.031845 3.932082 4.990024 4.962394 6.767610 1.792584 0.000000 6.224490 2.112828 3.411591 3.408668 1.104190 3.868476 2.159442 2.659208 4.006549 2.637816 4.975582 3.944500 4.956745 7.370055 3.800766 4.222621 0.000000 6.725380 2.153665 2.775712 2.820251 1.115698 3.384375 2.177053 2.949095 4.295344 3.078981 5.359841 4.439594 5.426581 7.847508 2.677510 3.823320 1.800442 0.000000 8.040937 2.779937 2.171288 2.169113 3.323614 1.118531 2.739095 3.980121 4.350258 5.228112 5.740211 6.426102 6.654669 8.615429 3.083644 2.456148 4.078466 4.067823 0.000000 8.692963 3.437370 2.117943 2.169866 3.898537 1.105364 3.393359 4.637371 5.015784 5.849997 6.393357 7.066199 7.310512 9.257955 2.452002 2.514908 4.914891 4.193389 1.804789 0.000000 8.633282 3.426928 2.117461 3.878897 2.169082 3.393960 1.105460 4.632554 5.867590 4.981166 7.085096 6.361331 7.303008 9.706944 4.122929 4.913043 2.517266 2.444312 3.751124 4.220030 0.000000 8.006847 2.775589 2.168338 3.315305 2.165162 2.738223 1.118494 3.981067 4.959346 4.654365 6.218341 5.967161 6.654589 8.915360 4.023343 4.106433 2.415476 3.083810 2.561613 3.749330 1.803061 0.000000 9.557222 3.856356 1.027791 3.374565 3.386903 2.104839 2.102508 5.280016 6.147039 6.144665 7.535970 7.529114 8.149598 10.388048 3.627404 4.229913 4.226486 3.673493 2.566032 2.410557 2.407827 2.560149 0.000000 4.659123 2.716099 5.047670 2.796911 4.178419 3.942411 5.010480 2.187374 1.094926 3.436116 2.156640 3.905391 3.428732 4.938023 3.476152 2.055418 4.544490 4.746054 3.826263 4.482600 6.052516 4.971679 5.919716 0.000000 4.545001 2.752122 4.967515 4.034059 2.555888 5.108030 4.054621 2.196338 3.437491 1.093819 3.912472 2.151657 3.426218 5.844119 4.120613 4.587505 2.127162 2.531503 5.463468 6.022319 4.424277 4.444354 5.922328 4.360559 0.000000 2.801887 4.639674 7.323043 5.048733 5.930263 6.345525 7.064876 3.454677 2.162699 3.913776 1.094618 3.442601 2.193064 2.594164 5.476325 4.386366 5.986557 6.353243 6.253995 6.886573 8.006792 7.021675 8.254163 2.456567 5.006965 0.000000 2.572287 4.672983 7.289353 5.847257 4.940854 7.145288 6.435241 3.466702 3.905903 2.180434 3.426429 1.094774 2.163585 4.028864 5.942239 6.020987 4.445281 4.958229 7.375009 7.997025 6.875498 6.657996 8.276015 4.999977 2.483694 4.342611 0.000000 2.047925 7.567560 10.420539 8.298793 8.504090 9.698611 9.879072 6.155004 5.372356 5.729371 3.967612 4.441576 3.332499 1.100486 8.528142 7.847418 8.229236 8.728719 9.689822 10.331436 10.622881 9.884343 11.410830 6.036089 6.592806 3.687860 4.507517 0.000000 2.133820 6.552858 9.367605 7.245284 7.630748 8.527456 8.861457 5.220846 4.227422 5.131496 2.881813 4.093744 2.776675 1.108656 7.668160 6.696160 7.396484 8.049461 8.364415 9.170050 9.702068 8.726166 10.310380 4.721133 6.124399 2.387188 4.528089 1.804683 0.000000 2.133860 6.560013 9.320686 7.032893 7.676336 8.459312 9.000064 5.215011 4.222613 5.123484 2.873379 4.090337 2.772395 1.108700 7.210677 6.458828 7.625024 7.876527 8.508220 8.965767 9.834331 9.076804 10.303580 4.730892 6.106877 2.384032 4.522783 1.804833 1.808467 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:14,9,10,11,12,6,7,4,5,8,13,3,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,10.3,11.3/rA:30ONNCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;s2;s2;s3s4;s3s5;s2;s8;s8;s9;s10;s1s11s12;s1;s4;s4;s5;s5;s6;s6;s7;s7;s3;s9;s10;s11;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.3173552 0.2881617 0.2623197 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= 6179 LenP2D= 20765. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 5.45D-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= 168 168 169 169 169 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -612.440304383218 -612.508549292014 -0.068244908796 -612.636621372529 -0.128072080515 -612.639471293569 -0.002849921040 -612.642924573160 -0.003453279591 -612.643165451187 -0.000240878027 -612.643187950244 -0.000022499057 -612.643190661192 -0.000002710948 -612.643382592012 -0.000191930820 -612.643382778425 -0.000000186413 -612.643382788052 -0.000000009627 -612.643382929402 -0.000000141350 -612.643382937864 -0.000000008462 -612.643382938110 -0.000000000246 -612.643382938191 -0.000000000081 -612.643382938200 -0.000000000008 -612.643382938 16 6.095573720277e+02 -3.169714244753e+03 1.075903846442e+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=113282491. 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= 3.67D+02 1.45D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 6.71D-15 1.08D-09 XBig12= 1.36D+02 2.15D+00. 90 vectors produced by pass 2 Test12= 6.71D-15 1.08D-09 XBig12= 5.73D-01 7.55D-02. 90 vectors produced by pass 3 Test12= 6.71D-15 1.08D-09 XBig12= 3.97D-04 1.74D-03. 49 vectors produced by pass 4 Test12= 6.71D-15 1.08D-09 XBig12= 3.49D-08 1.25D-05. 3 vectors produced by pass 5 Test12= 6.71D-15 1.08D-09 XBig12= 2.37D-12 1.52D-07. 2 vectors produced by pass 6 Test12= 6.71D-15 1.08D-09 XBig12= 5.87D-16 2.40D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 414 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 140.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 211.143 2.023 129.563 -1.325 -4.053 81.819 335.891 -3.439 253.117 -2.643 -17.495 133.874 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1400.800S 2018-02-27T11:28:22.000+01:00 -18.77770 -14.00184 -13.98160 -9.94510 -9.94145 -9.92962 -9.92145 -9.92085 -9.92033 -9.92031 -9.89679 -9.89358 -9.89216 -9.89138 -0.95190 -0.86103 -0.81461 -0.75559 -0.69417 -0.67650 -0.66621 -0.63366 -0.59662 -0.58244 -0.53668 -0.52795 -0.49451 -0.48230 -0.46123 -0.42866 -0.42632 -0.40805 -0.40584 -0.40115 -0.39266 -0.38689 -0.36814 -0.36581 -0.35800 -0.34412 -0.33842 -0.32292 -0.31330 -0.30807 -0.30048 -0.29282 -0.27143 -0.26693 -0.21597 -0.20777 -0.17096 -0.14587 -0.02790 -0.00431 0.05387 0.05970 0.08680 0.09777 0.09862 0.10640 0.10999 0.11683 0.11917 0.13568 0.14342 0.14692 0.15545 0.16001 0.16826 0.17306 0.17614 0.18257 0.18545 0.18974 0.19846 0.19900 0.20372 0.21470 0.22147 0.22801 0.23328 0.24014 0.26616 0.28379 0.29576 0.30181 0.30368 0.30864 0.31578 0.32545 0.33671 0.33832 0.35159 0.35315 0.36486 0.37631 0.38067 0.38416 0.39540 0.40503 0.41269 0.41930 0.42427 0.43740 0.44336 0.45335 0.46854 0.47460 0.48735 0.49364 0.50621 0.52304 0.55557 0.56735 0.60721 0.61654 0.64080 0.64558 0.66855 0.67934 0.70788 0.75980 0.77773 0.79852 0.80513 0.83795 0.85445 0.87394 0.90894 0.91286 0.92698 0.94924 0.95733 0.96949 0.99590 1.00530 1.02406 1.04257 1.04820 1.05704 1.06713 1.09412 1.11022 1.11510 1.11996 1.13604 1.16754 1.18198 1.19980 1.23718 1.27491 1.32718 1.36049 1.44502 1.47962 1.49033 1.57602 1.80121 22.29943 22.51120 22.52176 22.55459 22.57644 22.58864 22.62417 22.64683 22.66805 22.72758 22.79216 31.49086 31.58376 41.57187 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 -0.271777 -0.187045 -0.296035 -0.342323 -0.352777 -0.409599 -0.428506 0.465999 -0.386929 -0.352574 -0.357871 -0.374417 0.317361 -0.537143 0.215953 0.202025 0.213974 0.207088 0.189445 0.209653 0.211765 0.189976 0.269434 0.217009 0.237879 0.233865 0.242921 0.240733 0.216106 0.215811 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 -0.271777 -0.187045 -0.026601 0.075655 0.068285 -0.010501 -0.026764 0.465999 -0.169921 -0.114695 -0.124007 -0.131496 0.317361 0.135507 0.00000 6.01357999e-01 -6.85244174e-01 2.96956451e-01 2.11143335e+02 2.02293258e+00 1.29563318e+02 -1.32451372e+00 -4.05276698e+00 8.18191816e+01 -12.3996 0.0006 0.0008 0.0011 3.3566 9.9991 48.0363 52.8144 81.2573 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 47.5032 52.6861 81.1674 115.5841 164.4334 217.1223 237.9947 246.0553 261.4275 279.7664 364.1277 385.2833 409.5573 416.9681 447.9123 453.0737 493.3597 525.4995 559.5289 633.8456 671.5427 687.1302 715.8930 771.5053 792.8987 813.6853 845.4811 864.4711 911.3796 931.2757 934.8447 940.0867 986.3076 1000.5523 1044.1113 1051.7470 1072.0460 1097.0344 1111.6447 1117.1304 1145.6891 1158.0829 1167.4449 1181.2958 1202.1402 1225.8371 1234.2297 1244.3564 1285.4914 1307.9371 1324.4225 1337.4185 1351.9820 1367.5878 1374.8361 1389.3299 1427.1327 1436.7794 1445.3421 1455.3155 1455.9966 1462.0225 1464.4204 1468.1015 1474.8746 1507.1634 1573.9234 1632.2950 2869.3245 2874.6299 2902.1577 2915.0940 2948.3569 3031.3210 3038.5729 3042.9895 3049.1960 3083.1037 3116.0951 3135.8501 3145.8768 3158.2746 3168.1319 3457.4953 3.9974 3.0731 3.3680 4.0823 3.5879 2.0339 2.1650 1.9358 1.9847 3.3943 2.7096 2.9882 3.3649 3.2162 3.6795 2.9248 2.1912 2.4014 2.7741 6.7715 3.5249 1.6224 3.6322 4.5842 1.3849 1.6666 1.5225 3.2331 1.4408 1.9854 2.4490 1.5474 4.8897 3.4089 2.3608 1.7540 1.7775 2.2344 1.2611 1.4796 2.0888 1.3437 3.5178 1.3254 1.1006 1.9679 1.8234 1.5095 1.2907 1.3186 1.2590 1.3527 1.8838 2.8001 1.9831 1.4298 3.2825 1.2217 1.3525 1.0777 1.0854 1.1042 1.0509 1.1099 1.0725 2.4639 7.1020 6.4762 1.0712 1.0694 1.0686 1.0704 1.0334 1.1035 1.0900 1.0912 1.0905 1.0897 1.0985 1.0864 1.0870 1.0953 1.0961 1.0754 0.0053 0.0050 0.0131 0.0321 0.0572 0.0565 0.0723 0.0691 0.0799 0.1565 0.2117 0.2613 0.3325 0.3295 0.4349 0.3537 0.3142 0.3907 0.5117 1.6029 0.9366 0.4513 1.0968 1.6077 0.5130 0.6501 0.6412 1.4235 0.7051 1.0145 1.2610 0.8057 2.8026 2.0107 1.5164 1.1432 1.2036 1.5844 0.9182 1.0879 1.6154 1.0617 2.8248 1.0897 0.9371 1.7423 1.6366 1.3771 1.2566 1.3290 1.3012 1.4256 2.0287 3.0856 2.2085 1.6260 3.9389 1.4859 1.6646 1.3448 1.3557 1.3906 1.3278 1.4094 1.3745 3.2975 10.3657 10.1664 5.1961 5.2068 5.3027 5.3591 5.2926 5.9741 5.9294 5.9535 5.9738 6.1028 6.2846 6.2944 6.3380 6.4372 6.4821 7.5740 1.3729 2.3481 2.3310 2.9442 2.1750 10.0228 0.8263 1.3806 10.5165 0.6411 1.6509 3.5674 5.1712 0.9495 17.2087 4.0104 47.1597 24.9908 22.0480 0.8689 54.1201 62.2249 1.3563 13.4062 8.9250 77.6360 2.8985 2.5370 1.2816 6.9286 32.2644 4.3178 20.6068 65.2610 15.5637 1.3337 2.9838 16.6764 0.2847 6.0080 26.0823 3.2478 19.3067 55.9921 2.9289 321.5984 15.1075 19.8416 5.9497 3.9183 32.2468 6.0434 3.8884 13.2696 27.8926 1.1685 5.9382 18.8531 2.1917 5.4253 2.7413 63.9472 11.6778 5.1621 64.5499 320.9284 0.4266 5.8730 69.3285 107.2338 72.0593 122.6358 80.9788 57.7939 52.0069 60.6452 26.8165 21.7650 32.4446 18.4767 13.1877 23.4542 5.8482 1.8119 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 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