Gaussian 09 GINC-KIMIK2022 CBGUSER 000270084 EM64L-G09RevD.01 17-Mar-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 246.15739999999988 0 1 AuxInfo=1/0/N:18,17,15,13,10,14,12,9,11,7,8,16,19,5,6,4,1,2,3/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,18.1,19.1/rA:30OO1O1NN2NC3C3C3CC3C3C3CC3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s4;s4s5;s7;s4;s8;s9s11;s7;s1s10;s9;s2s6s11;s13;s15s17;s3s5s6;s10;s10;s12;s13;s14;s14;s15;s17;s18;s6;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17312.inp" -scrdir="/scratch/" chk=000270084.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 000270084 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 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 2 3 4 4 4 5 5 6 6 6 7 7 8 9 9 10 10 10 11 11 12 13 13 14 14 15 15 17 17 18 14 30 16 19 7 8 10 8 19 16 19 29 9 13 11 12 15 14 20 21 12 16 22 17 23 24 25 18 26 18 27 28 1.432 0.9793 1.2155 1.2059 1.4116 1.4136 1.4949 1.3314 1.4134 1.4123 1.4532 1.0299 1.4222 1.424 1.4596 1.4351 1.4225 1.5353 1.1144 1.1225 1.3632 1.4873 1.0991 1.3793 1.0964 1.1096 1.1048 1.378 1.0926 1.4169 1.0932 1.0897 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 7 7 8 8 16 16 19 4 4 9 4 4 5 7 7 12 4 4 4 14 14 20 8 8 12 9 9 11 7 7 17 1 1 1 10 10 24 9 9 18 2 2 6 13 13 18 15 15 17 3 3 5 1 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 30 8 10 10 19 19 29 29 9 13 13 5 11 11 12 15 15 14 20 21 20 21 21 12 16 16 11 22 22 17 23 23 10 24 25 24 25 25 18 26 26 6 11 11 18 27 27 17 28 28 5 6 6 110.5809 121.0084 120.7683 118.2152 120.9821 124.9491 117.6642 117.3867 119.732 120.8872 119.3807 117.9111 117.6693 124.4193 119.7746 119.072 121.1523 112.0695 109.5718 108.8252 110.2122 109.3457 106.6579 121.7615 117.3842 120.8542 119.8976 119.5679 120.5331 119.9553 119.8974 120.1422 110.0911 103.2229 110.8568 110.5528 112.5899 109.1268 120.7678 118.6245 120.6076 120.526 124.1892 115.2846 120.9559 119.991 119.0526 119.8491 120.8253 119.3253 124.5257 118.5077 116.9663 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 30 30 30 8 8 10 10 7 7 10 10 7 7 7 8 8 8 19 19 8 8 19 19 29 29 16 16 29 29 4 4 13 13 4 4 9 9 4 4 5 5 7 7 15 15 7 7 12 12 4 4 4 20 20 20 21 21 21 8 8 16 16 8 8 12 12 7 7 23 23 9 9 26 26 13 13 27 27 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 15 15 15 15 17 17 17 17 14 14 14 7 7 7 7 8 8 8 8 10 10 10 10 10 10 8 8 19 19 16 16 16 16 19 19 19 19 9 9 9 9 13 13 13 13 11 11 11 11 12 12 12 12 15 15 15 15 14 14 14 14 14 14 14 14 14 12 12 12 12 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 10 24 25 9 13 9 13 5 11 5 11 14 20 21 14 20 21 4 11 3 6 2 11 2 11 3 5 3 5 12 15 12 15 17 23 17 23 12 16 12 16 11 22 11 22 18 26 18 26 1 24 25 1 24 25 1 24 25 9 22 9 22 2 6 2 6 18 27 18 27 17 28 17 28 15 28 15 28 82.5951 -159.3742 -42.6492 -4.5243 175.3492 176.5296 -3.597 -175.7901 4.3808 3.1823 -176.6468 91.9047 -30.7668 -147.039 -87.0703 150.2583 33.9861 -178.5968 1.2198 179.8804 -0.3087 -179.9076 -0.069 0.1202 179.9588 179.5721 -0.2507 -0.4557 179.7216 1.7971 -178.5659 -178.0783 1.5587 178.649 -2.1747 -1.4771 177.6992 -1.6054 178.3077 178.5776 -1.5093 0.9403 -179.4842 -178.689 0.8865 -0.6373 179.45 178.9946 -0.9181 -80.1086 166.4845 44.1402 42.199 -71.2079 166.4477 159.1359 45.729 -76.6153 -1.0159 179.4128 179.074 -0.4974 -179.3009 0.8672 0.613 -179.2189 0.4556 -179.8148 -178.7187 1.0109 -0.3881 179.83 179.5229 -0.259 0.4869 -179.728 -179.2452 0.5399 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 173 180 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= 9316 NPrTT= 48637 LenC2= 8413 LenP2D= 28128. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 5.84D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 173 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00239 0.00723 0.00991 0.01136 0.01190 0.01218 0.01261 0.01345 0.01561 0.01594 0.01670 0.01739 0.01855 0.01912 0.01944 0.01997 0.02029 0.02079 0.02111 0.02157 0.02228 0.02243 0.04382 0.04596 0.05242 0.05279 0.06234 0.09511 0.11577 0.12682 0.13760 0.15064 0.15833 0.15999 0.16000 0.16001 0.16040 0.16980 0.21767 0.22103 0.22579 0.22743 0.23538 0.23997 0.24540 0.24901 0.24963 0.25003 0.25023 0.25598 0.26743 0.29733 0.30675 0.31652 0.32440 0.32565 0.32718 0.33117 0.33357 0.33770 0.33966 0.34448 0.34521 0.34810 0.34871 0.35830 0.38688 0.38996 0.40048 0.40351 0.41739 0.42174 0.42553 0.42720 0.42845 0.43661 0.47607 0.49016 0.50885 0.51478 0.53388 0.57750 0.80232 0.99162 RFO step: Lambda=-1.28807082D-06. 1 2 3 0.00098297 0.00000113 0.00000000 0.00000112 0.00000052 0.00000052 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 2.78114 1.87026 2.39199 2.37923 2.66585 2.66570 2.82007 2.53115 2.64585 2.64363 2.72278 1.93787 2.72901 2.69371 2.74978 2.70961 2.69697 2.91102 2.08111 2.08417 2.61188 2.81394 2.07160 2.65402 2.06225 2.08416 2.09014 2.64410 2.07082 2.68960 2.06979 2.06742 1.91640 2.13100 2.11899 2.03260 2.08345 2.21502 2.04974 2.01842 2.08178 2.12537 2.07603 2.04660 2.05261 2.18387 2.07557 2.08607 2.12146 1.98707 1.89614 1.85623 1.93437 1.87809 1.90929 2.11736 2.05564 2.11016 2.10535 2.10987 2.06792 2.09398 2.10451 2.08358 1.97583 1.83067 1.95599 1.88696 1.91548 1.89428 2.11078 2.06564 2.10676 2.14246 2.16160 1.97912 2.11917 2.07495 2.08898 2.07990 2.10550 2.09771 2.16256 2.07140 2.04923 1.44354 -2.78629 -0.73443 -0.08405 3.06264 3.01920 -0.11730 -3.08649 0.06998 0.09166 -3.03505 1.62659 -0.53797 -2.59151 -1.55129 2.56734 0.51380 -3.11624 0.00923 3.13497 -0.00659 -3.14103 -0.00291 0.00446 -3.14061 -3.13769 0.00388 0.00007 -3.14155 0.04450 -3.11085 -3.10205 0.02578 3.10740 -0.08498 -0.02911 3.06170 -0.01746 3.11721 3.14030 -0.00821 0.00587 3.13728 -3.12167 0.00974 -0.00299 3.14067 3.12447 -0.01506 -1.20338 3.05962 0.99636 0.94039 -1.07979 3.14014 3.02729 1.00710 -1.05615 -0.01933 3.13220 3.12940 -0.00225 -3.14059 0.00452 -0.00589 3.13922 0.00986 3.13727 -3.08156 0.04585 -0.01649 3.13831 3.12299 -0.00540 0.01326 -3.14148 -3.11404 0.01441 0.00007 0.00008 0.00013 0.00006 0.00010 -0.00002 0.00006 -0.00004 -0.00003 -0.00007 -0.00006 0.00005 0.00001 0.00003 -0.00003 -0.00003 -0.00006 0.00008 0.00001 0.00003 -0.00004 -0.00002 0.00001 -0.00002 0.00000 -0.00001 0.00002 -0.00004 -0.00001 -0.00009 0.00000 -0.00001 0.00002 0.00000 0.00016 -0.00016 -0.00003 0.00001 0.00000 -0.00001 -0.00004 0.00009 -0.00005 -0.00002 0.00000 0.00002 0.00001 0.00003 -0.00004 0.00010 -0.00001 -0.00003 -0.00004 -0.00005 0.00002 0.00002 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00004 -0.00004 0.00008 0.00000 -0.00005 -0.00004 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00003 0.00003 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00004 -0.00005 0.00002 0.00000 0.00001 -0.00003 0.00002 0.00002 0.00000 0.00001 -0.00003 -0.00001 -0.00002 0.00000 0.00003 0.00002 0.00001 0.00002 0.00001 0.00000 0.00010 0.00007 0.00017 -0.00014 -0.00013 0.00002 -0.00012 0.00003 -0.00019 0.00010 -0.00020 0.00009 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00002 0.00001 0.00002 0.00000 0.00003 0.00002 0.00006 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00003 0.00000 0.00003 0.00000 0.00003 0.00001 -0.00002 0.00000 0.00001 0.00001 -0.00003 -0.00002 0.00006 -0.00010 0.00009 -0.00006 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00007 -0.00004 0.00005 0.00000 -0.00012 0.00026 -0.00018 -0.00007 0.00001 0.00002 -0.00016 -0.00002 0.00005 -0.00007 -0.00003 -0.00005 -0.00004 0.00004 0.00003 0.00015 -0.00010 -0.00019 0.00003 -0.00007 -0.00007 0.00009 0.00001 -0.00010 -0.00003 -0.00012 -0.00001 -0.00004 0.00028 -0.00003 0.00030 -0.00027 0.00008 -0.00017 0.00005 0.00011 0.00005 0.00016 -0.00022 0.00006 -0.00004 -0.00003 0.00003 0.00011 -0.00014 -0.00012 0.00050 -0.00014 -0.00042 0.00023 -0.00005 0.00008 -0.00012 0.00004 -0.00002 0.00005 -0.00003 0.00014 0.00027 -0.00039 -0.00019 0.00003 -0.00002 -0.00020 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1.90937 2.11739 2.05561 2.11017 2.10536 2.10991 2.06787 2.09398 2.10464 2.08347 1.97595 1.83090 1.95580 1.88693 1.91546 1.89417 2.11078 2.06566 2.10674 2.14237 2.16169 1.97913 2.11921 2.07493 2.08896 2.07989 2.10551 2.09771 2.16265 2.07121 2.04931 1.44311 -2.78656 -0.73478 -0.08355 3.06294 3.01936 -0.11733 -3.08713 0.06955 0.09133 -3.03518 1.62735 -0.53719 -2.59088 -1.55084 2.56780 0.51412 -3.11492 0.01033 3.13906 -0.00913 3.13996 -0.00284 0.00250 -3.14030 3.14125 0.00590 -0.00440 -3.13976 0.04422 -3.11114 -3.10213 0.02570 3.10769 -0.08442 -0.02902 3.06206 -0.01731 3.11806 3.14068 -0.00714 0.00588 3.13706 -3.12166 0.00952 -0.00296 3.14073 3.12450 -0.01500 -1.20181 3.06085 0.99775 0.94204 -1.07848 -3.14158 3.02881 1.00829 -1.05481 -0.01928 3.13248 3.12874 -0.00269 -3.13986 0.00296 -0.00446 3.13835 0.00981 3.13729 -3.08188 0.04560 -0.01647 3.13828 3.12298 -0.00545 0.01325 -3.14145 -3.11412 0.01437 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000198 0.000051 0.006034 0.000983 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.462360e-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 R32 1 1 2 3 4 4 4 5 5 6 6 6 7 7 8 9 9 10 10 10 11 11 12 13 13 14 14 15 15 17 17 18 14 30 16 19 7 8 10 8 19 16 19 29 9 13 11 12 15 14 20 21 12 16 22 17 23 24 25 18 26 18 27 28 1.4717 0.9897 1.2658 1.259 1.4107 1.4106 1.4923 1.3394 1.4001 1.3989 1.4408 1.0255 1.4441 1.4255 1.4551 1.4339 1.4272 1.5404 1.1013 1.1029 1.3821 1.4891 1.0962 1.4044 1.0913 1.1029 1.1061 1.3992 1.0958 1.4233 1.0953 1.094 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = -0.0001|-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 = -0.0001|-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|-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 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 14 7 7 8 8 16 16 19 4 4 9 4 4 5 7 7 12 4 4 4 14 14 20 8 8 12 9 9 11 7 7 17 1 1 1 10 10 24 9 9 18 2 2 6 13 13 18 15 15 17 3 3 5 1 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 30 8 10 10 19 19 29 29 9 13 13 5 11 11 12 15 15 14 20 21 20 21 21 12 16 16 11 22 22 17 23 23 10 24 25 24 25 25 18 26 26 6 11 11 18 27 27 17 28 28 5 6 6 109.8017 122.0972 121.4094 116.4594 119.3727 126.9115 117.4412 115.647 119.277 121.7745 118.9478 117.2616 117.6057 125.1266 118.9216 119.5228 121.5508 113.8508 108.6408 106.3543 110.831 107.6065 109.394 121.3159 117.7797 120.9032 120.6276 120.8867 118.4832 119.9765 120.5797 119.3806 113.2068 104.8896 112.0702 108.1148 109.7491 108.5341 120.9389 118.3526 120.7083 122.7538 123.8508 113.3952 121.4195 118.886 119.6896 119.1696 120.6364 120.1897 123.9054 118.6823 117.4123 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-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 = 0.0|-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 = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 30 30 30 8 8 10 10 7 7 10 10 7 7 7 8 8 8 19 19 8 8 19 19 29 29 16 16 29 29 4 4 13 13 4 4 9 9 4 4 5 5 7 7 15 15 7 7 12 12 4 4 4 20 20 20 21 21 21 8 8 16 16 8 8 12 12 7 7 23 23 9 9 26 26 13 13 27 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 15 15 15 15 17 17 17 14 14 14 7 7 7 7 8 8 8 8 10 10 10 10 10 10 8 8 19 19 16 16 16 16 19 19 19 19 9 9 9 9 13 13 13 13 11 11 11 11 12 12 12 12 15 15 15 15 14 14 14 14 14 14 14 14 14 12 12 12 12 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 10 24 25 9 13 9 13 5 11 5 11 14 20 21 14 20 21 4 11 3 6 2 11 2 11 3 5 3 5 12 15 12 15 17 23 17 23 12 16 12 16 11 22 11 22 18 26 18 26 1 24 25 1 24 25 1 24 25 9 22 9 22 2 6 2 6 18 27 18 27 17 28 17 28 15 28 15 82.7089 -159.6429 -42.0799 -4.8157 175.4765 172.9873 -6.7205 -176.8427 4.0097 5.2518 -173.8958 93.1967 -30.8233 -148.4826 -88.8823 147.0978 29.4384 -178.5474 0.529 179.6204 -0.3778 180.0323 -0.1668 0.2556 -179.9435 180.2237 0.2221 0.0038 -179.9978 2.5495 -178.2388 -177.7344 1.4774 178.0407 -4.8687 -1.668 175.4225 -1.0004 178.6032 179.9261 -0.4704 0.3365 179.7531 -178.8586 0.558 -0.1713 179.9471 179.019 -0.8626 -68.9489 175.3031 57.0873 53.8805 -61.8675 -180.0834 173.4509 57.7029 -60.513 -1.1075 179.4621 179.3013 -0.1291 -179.9427 0.2589 -0.3374 179.8641 0.5648 179.7524 -176.5606 2.627 -0.9445 179.8118 178.9343 -0.3094 0.7595 -179.9933 -178.4216 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-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 = 0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 246.15739999999988 AuxInfo=1/0/N:18,17,15,13,10,14,12,9,11,7,8,16,19,5,6,4,1,2,3/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,18.1,19.1/rA:30OO1O1NN2NC3C3C3CC3C3C3CC3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s4;s4s5;s7;s4;s8;s9s11;s7;s1s10;s9;s2s6s11;s13;s15s17;s3s5s6;s10;s10;s12;s13;s14;s14;s15;s17;s18;s6;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.549479 0.000000 6.506019 4.572545 0.000000 3.128932 4.840796 4.671918 0.000000 4.528827 4.119596 2.320276 2.352208 0.000000 6.671276 2.283758 2.288803 4.175416 2.443769 0.000000 3.417450 5.110864 5.937962 1.411557 3.650582 5.049232 0.000000 4.191034 3.656661 3.506895 1.413629 1.331369 2.761960 2.459019 0.000000 4.675053 4.306600 6.269027 2.450832 4.176878 4.870050 1.422247 2.846896 0.000000 2.432769 6.140487 4.880493 1.494874 2.748077 5.057376 2.527065 2.496231 3.826981 0.000000 5.276447 2.391874 4.088429 2.458633 2.469741 2.449650 2.821417 1.459554 2.422408 3.825620 0.000000 5.478866 2.874180 5.451177 2.835288 3.698341 3.710877 2.471724 2.466427 1.435094 4.329122 1.363197 0.000000 3.091451 6.510094 7.134625 2.466542 4.815131 6.438796 1.423962 3.762215 2.457162 2.909010 4.244458 3.769546 0.000000 1.431990 6.825010 5.183030 2.513290 3.320130 5.617383 3.378740 3.301980 4.639430 1.535341 4.604959 5.137998 3.551749 0.000000 5.458036 5.236156 7.676237 3.743113 5.598464 6.161575 2.452027 4.269127 1.422504 4.977826 3.725630 2.489002 2.812267 5.716704 0.000000 6.516282 1.215459 3.601221 3.802286 2.904894 1.412252 4.308088 2.517798 3.798363 5.012451 1.487302 2.479917 5.731159 5.693386 4.968677 0.000000 4.174758 7.114106 8.351598 3.720218 6.047157 7.415922 2.427215 4.885737 2.810951 4.287175 5.058926 4.245851 1.379258 4.854021 2.418706 6.519712 0.000000 5.262083 6.570341 8.597391 4.230555 6.385326 7.303919 2.819176 5.099175 2.434751 5.163671 4.856865 3.748902 2.433191 5.809367 1.378019 6.204256 1.416898 0.000000 5.840711 3.633261 1.205884 3.668378 1.413353 1.453180 4.846789 2.389014 5.083970 4.155303 2.884051 4.246298 6.112561 4.616807 6.484018 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0.97051 0.98710 1.11180 0.03711 0.13633 0.38662 1.15961 0.83041 0.86892 0.75488 0.89924 1.12799 0.94326 -0.10884 0.28645 0.32873 1.15926 0.83101 0.83335 0.74469 0.98416 0.97597 1.13469 0.21251 0.11139 0.46531 1.17435 0.81381 0.76286 0.35019 0.87339 0.90670 0.80324 -0.00998 -0.03227 0.18168 1.17436 0.81390 0.76830 0.31532 0.85335 0.91353 0.79323 -0.00725 0.15251 0.19546 1.17426 0.81387 0.75306 0.40320 0.93322 0.90076 0.81207 -0.12833 -0.23506 0.19704 1.17432 0.81418 0.73611 0.65036 0.98673 0.73686 0.90991 0.19971 0.03753 0.13056 1.17425 0.81384 0.75167 0.45303 0.93014 0.89610 0.82178 -0.06780 -0.13733 0.22515 1.17438 0.81379 0.75554 0.61755 0.93078 0.96418 0.71674 0.01245 0.18160 0.19261 1.17430 0.81402 0.75067 0.51925 0.90278 0.95832 0.78717 0.00584 0.16107 0.25409 1.17439 0.81427 0.75016 0.58499 0.75489 0.95203 0.88986 0.07112 0.20218 0.14787 1.17436 0.81399 0.75499 0.55256 0.92666 0.93995 0.75877 0.06309 0.18012 0.23145 1.17445 0.81394 0.79042 0.19245 0.89993 0.86658 0.76081 0.14618 0.05219 0.15660 1.17440 0.81405 0.75643 0.56130 0.95237 0.91790 0.74285 0.12269 -0.00288 0.22089 1.17436 0.81411 0.75284 0.53344 0.94546 0.91568 0.76982 0.09753 0.02406 0.22785 1.17446 0.81427 0.79298 0.20216 0.89566 0.83695 0.78097 0.13856 0.19934 0.16842 0.50804 0.25442 0.49583 0.23694 0.50571 0.20583 0.50884 0.19553 0.51198 0.25478 0.51311 0.24498 0.51569 0.23516 0.51542 0.24007 0.51675 0.23879 0.48084 0.16807 0.49270 0.14805 -6.8872 -1.3548 -0.1319 7.0204 -115.8765 -118.9202 -108.3214 1.8900 1.2933 -1.3747 -1.5038 -4.5475 6.0513 1.8900 1.2933 -1.3747 -83.4281 -17.6014 -4.0192 -29.7661 -68.0334 -0.5631 15.9547 6.2736 -19.8843 18.2073 -3891.0109 -2286.5636 -233.1471 -98.9576 3.2473 269.5913 -11.4682 -60.1350 43.8951 -1197.1687 -733.0793 -409.8863 7.0944 -11.8761 0.9316 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 0 246.15739999999988 AuxInfo=1/0/N:18,17,15,13,10,14,12,9,11,7,8,16,19,5,6,4,1,2,3/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,18.1,19.1/rA:30OO1O1NN2NC3C3C3CC3C3C3CC3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s4;s4s5;s7;s4;s8;s9s11;s7;s1s10;s9;s2s6s11;s13;s15s17;s3s5s6;s10;s10;s12;s13;s14;s14;s15;s17;s18;s6;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.538555 0.000000 6.449619 4.663299 0.000000 3.128151 4.877693 4.695349 0.000000 4.464759 4.193652 2.347804 2.348373 0.000000 6.569958 2.339949 2.324328 4.133195 2.427733 0.000000 3.439295 5.157561 5.973827 1.410705 3.658009 5.024881 0.000000 4.153653 3.704000 3.536682 1.410626 1.339429 2.722754 2.468751 0.000000 4.707912 4.339671 6.325228 2.463361 4.206625 4.858764 1.444128 2.869059 0.000000 2.515080 6.158843 4.852223 1.492318 2.695481 4.982294 2.532069 2.468357 3.843519 0.000000 5.240496 2.432981 4.120582 2.451440 2.480793 2.414268 2.837396 1.455121 2.446544 3.799353 0.000000 5.465974 2.907139 5.502083 2.828090 3.721517 3.699594 2.478767 2.473531 1.433864 4.315751 1.382145 0.000000 3.168017 6.555760 7.170405 2.477858 4.823018 6.416008 1.425451 3.775830 2.471867 2.943293 4.261886 3.775482 0.000000 1.471715 6.912862 5.170214 2.541474 3.295941 5.595082 3.427611 3.322416 4.724679 1.540447 4.644298 5.200010 3.606673 0.000000 5.521727 5.263766 7.737965 3.763157 5.632899 6.157936 2.480634 4.296018 1.427173 5.008916 3.756060 2.496866 2.837519 5.819553 0.000000 6.467136 1.265789 3.642395 3.800881 2.928265 1.398948 4.325963 2.520807 3.819283 4.985514 1.489071 2.498340 5.750446 5.730241 4.994994 0.000000 4.289162 7.163384 8.412037 3.751223 6.079200 7.413018 2.450497 4.918941 2.826776 4.344597 5.093234 4.260271 1.404449 4.948555 2.434073 6.553966 0.000000 5.365465 6.621697 8.674433 4.268846 6.433350 7.317113 2.858718 5.143927 2.459245 5.219288 4.905584 3.775879 2.466225 5.924508 1.399197 6.250755 1.423276 0.000000 5.753138 3.689238 1.259035 3.641611 1.400124 1.440835 4.832410 2.365187 5.086350 4.089869 2.863608 4.244285 6.100514 4.587343 6.491927 2.540510 7.282069 7.464215 0.000000 2.749154 6.896962 5.834436 2.119063 3.693404 5.899512 2.652274 3.318365 4.040938 1.101276 4.502746 4.777628 2.591887 2.189144 4.994825 5.784493 3.912604 4.954689 5.070937 0.000000 3.432497 6.092195 4.132396 2.090517 2.260342 4.609010 3.344191 2.509706 4.491988 1.102893 3.916394 4.692860 3.935056 2.148754 5.754110 4.866389 5.314600 6.101183 3.542225 1.798839 0.000000 6.487762 2.581682 6.124050 3.923985 4.609980 4.058792 3.481980 3.457109 2.207152 5.410362 2.134770 1.096243 4.673249 6.272832 2.757197 2.688133 4.923189 4.150651 4.894822 5.852405 5.751943 0.000000 2.511762 7.307498 7.269901 2.737323 4.956517 6.857894 2.192168 4.139957 3.467982 2.610696 4.920228 4.664163 1.091294 3.048722 3.927207 6.382874 2.160388 3.446355 6.320381 2.050599 3.647052 5.632541 0.000000 2.053403 7.844115 5.566727 3.463750 3.960409 6.344658 4.368930 4.211998 5.723579 2.155416 5.604065 6.217898 4.380588 1.102889 6.791107 6.625372 5.702527 6.795164 5.186836 2.513230 2.437466 7.301606 3.630921 0.000000 2.147689 6.444084 4.439510 2.782247 2.828307 4.974988 3.830087 3.102410 4.925898 2.178942 4.380608 5.128015 4.305849 1.106055 6.124089 5.258082 5.624845 6.428832 3.940643 3.098849 2.482740 6.147437 3.940743 1.793107 0.000000 6.526737 5.090161 8.195029 4.633417 6.253914 6.381684 3.464708 4.922893 2.173268 5.970192 4.086590 2.710169 3.933170 6.789667 1.095832 5.091128 3.436477 2.173615 6.936026 6.020635 6.640894 2.512066 5.022679 7.790746 6.996850 0.000000 4.598267 8.257547 9.324323 4.632149 6.978042 8.448320 3.436966 5.887470 3.921948 4.974838 6.161086 5.355273 2.158312 5.436782 3.425294 7.630821 1.095286 2.183943 8.235417 4.384080 5.972529 6.003235 2.469346 6.054797 6.221300 4.342914 0.000000 6.288299 7.411268 9.735657 5.362789 7.514409 8.294846 3.952659 6.214229 3.453635 6.284535 5.881823 4.665256 3.452175 6.950625 2.171354 7.162836 2.188298 1.094031 8.514517 5.958739 7.174751 4.859453 4.340422 7.796521 7.472360 2.516314 2.515966 0.000000 7.519773 2.561022 2.495472 5.156598 3.330880 1.025478 6.038114 3.746304 5.795170 5.958223 3.353943 4.553142 7.435508 6.516392 7.043530 2.081079 8.408275 8.251635 2.099202 6.884728 5.513672 4.744714 7.882580 7.218642 5.827754 7.172164 9.452725 9.201022 0.000000 0.989700 7.017075 6.416613 3.025160 4.410477 6.261142 3.152265 3.933304 4.222503 2.892127 4.816866 4.940106 3.037325 2.032810 4.991193 6.031318 4.039015 4.931747 5.620225 3.274221 3.846932 5.895965 2.694384 2.869476 2.332549 5.930376 4.462928 5.841143 7.202710 0.000000 0.5652318 0.3099938 0.2088034 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= 205 205 205 205 205 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 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= 9316 NPrTT= 48637 LenC2= 8406 LenP2D= 28038. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 6.28D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 206 206 206 206 206 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -890.425794800689 -890.419259434547 0.006535366142 -890.374872289728 0.044387144819 -888.557446203887 1.817426085841 -888.557210666373 0.000235537514 -887.110602902308 1.446607764065 -885.671356472506 1.439246429802 -881.214337279054 4.457019193453 -890.280945654575 -9.066608375521 -890.465025244623 -0.184079590048 -890.797605582875 -0.332580338252 -890.815997365103 -0.018391782228 -890.820071952602 -0.004074587499 -890.821015175119 -0.000943222517 -890.821122137920 -0.000106962800 -890.821203985888 -0.000081847969 -890.821217369446 -0.000013383557 -890.821221536274 -0.000004166828 -890.821221977487 -0.000000441213 -890.821222164959 -0.000000187472 -890.821222175909 -0.000000010950 -890.821222177330 -0.000000001421 -890.821222177529 -0.000000000199 -890.821222177582 -0.000000000054 -890.821222177616 -0.000000000034 -890.821222178 25 8.873091814230e+02 -4.855706845875e+03 1.689051412680e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882009. IVT= 155986 IEndB= 155986 NGot= 939524096 MDV= 684473780 LenX= 684473780 LenY= 684428395 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.70962459e+00 -5.33025089e-01 -5.19116641e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.023962592 0.006601252 0.010361438 0.007833106 -0.072095620 0.014982734 0.059701017 0.046324365 -0.004334290 0.000449652 -0.001469759 -0.002050729 0.002761756 0.004812049 -0.001460534 -0.015347492 0.006930140 -0.002658163 0.002406100 0.013275978 -0.002602441 0.000861521 0.000484521 0.000395440 0.001508594 -0.011021861 0.001698720 0.014845811 0.002884061 -0.013740990 0.012412685 0.012671652 -0.002357582 -0.013817490 -0.008968025 0.000605215 0.011860879 0.015571564 -0.004246311 0.008652069 0.009888069 -0.006658057 0.011163527 -0.007546763 0.002204349 0.004520761 0.058571718 -0.011314535 -0.015716189 -0.006509952 0.000576150 -0.016604092 0.000354718 -0.000889911 -0.055260664 -0.046757123 0.004692768 0.006208510 -0.001562288 0.006223918 -0.006220625 -0.007380933 0.009361896 0.002198635 0.002451365 -0.000043315 -0.001421482 -0.004108575 0.001460469 0.005021648 -0.005696536 -0.002161501 0.005234824 -0.000639063 -0.004238722 0.000805024 -0.002016744 0.000585806 -0.000759296 0.001509178 -0.000209312 -0.002270569 -0.002317249 0.000488649 -0.003996989 0.001940393 -0.000679212 -0.003068639 -0.006180533 0.006008057 0.072095620 0.016441493 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -890.834999525649 -890.835023021269 -0.000023495620 -890.835021893966 0.000001127303 -890.835023263242 -0.000001369277 -890.835023308393 -0.000000045150 -890.835023324499 -0.000000016106 -890.835023326039 -0.000000001540 -890.835023326134 -0.000000000095 -890.835023326119 0.000000000015 -890.835023326105 0.000000000014 -890.835023326 10 8.867323520162e+02 -4.840193681698e+03 1.681611478180e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882009. IVT= 155986 IEndB= 155986 NGot= 939524096 MDV= 684473780 LenX= 684473780 LenY= 684428395 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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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 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.13236 0.85950 0.94672 0.90485 1.09492 1.18721 1.15326 0.38352 0.40706 0.37216 1.13253 0.85916 0.97403 0.86391 1.30600 1.03735 1.02874 0.44914 0.23172 0.37029 1.13254 0.85916 0.97820 0.84754 1.12577 1.21517 1.03104 0.27545 0.37396 0.37695 1.15921 0.83096 0.82337 0.74891 0.97148 0.99139 1.10770 0.03966 0.13842 0.38486 1.15962 0.83039 0.87063 0.75691 0.90130 1.12346 0.94382 -0.10591 0.27853 0.33029 1.15923 0.83103 0.83425 0.73313 0.99721 0.97846 1.13066 0.21228 0.09333 0.45445 1.17437 0.81384 0.76230 0.36691 0.87122 0.90124 0.79970 -0.01594 -0.02757 0.18815 1.17436 0.81390 0.76818 0.31869 0.85115 0.91524 0.79344 -0.00900 0.13508 0.19840 1.17429 0.81388 0.75297 0.41899 0.93070 0.89451 0.80726 -0.13105 -0.24063 0.20392 1.17430 0.81417 0.73822 0.64206 0.99825 0.73920 0.90869 0.19456 0.03807 0.13578 1.17426 0.81387 0.75080 0.46024 0.92683 0.89311 0.81939 -0.07225 -0.14569 0.22999 1.17440 0.81380 0.75640 0.62202 0.92608 0.96624 0.70984 0.00866 0.18629 0.19302 1.17433 0.81404 0.75116 0.53560 0.89504 0.95910 0.78008 0.00326 0.15766 0.25350 1.17442 0.81427 0.74700 0.59883 0.77970 0.93781 0.86645 0.09888 0.17771 0.14268 1.17439 0.81401 0.75478 0.56637 0.91888 0.93801 0.75285 0.05902 0.17701 0.23341 1.17450 0.81398 0.78823 0.21564 0.89253 0.85627 0.75352 0.15702 0.04280 0.16528 1.17444 0.81407 0.75758 0.56467 0.94514 0.91429 0.73508 0.11801 -0.01067 0.22712 1.17439 0.81414 0.75315 0.54353 0.93757 0.91287 0.76325 0.09924 0.02553 0.23252 1.17450 0.81429 0.79308 0.21170 0.88959 0.82640 0.77683 0.13389 0.20277 0.17731 0.51411 0.24715 0.50149 0.22060 0.50617 0.20134 0.51041 0.19198 0.51393 0.25183 0.51102 0.24236 0.51388 0.23734 0.51419 0.24431 0.51418 0.24241 0.48231 0.15920 0.48818 0.15702 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 O O N N N C C C C C C C C C C C C C H H H H H H H H H H H -0.441555 -0.252885 -0.215777 -0.195973 -0.089054 -0.424023 0.165770 0.040568 0.375169 -0.383302 0.149458 -0.356745 -0.323760 -0.337735 -0.388728 0.140227 -0.239712 -0.256189 -0.000348 0.238738 0.277906 0.292483 0.297611 0.234244 0.246613 0.248784 0.241500 0.243414 0.358491 0.354808 0.00000 -2.83598584e+00 -4.73457568e-01 -1.32524565e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -7.2084 -1.2034 -0.3368 7.3159 -117.4396 -119.2020 -108.5424 2.3969 1.7390 -1.6021 -2.3782 -4.1407 6.5189 2.3969 1.7390 -1.6021 -91.9852 -11.7267 -4.5882 -35.4802 -70.1754 -4.2038 17.0408 7.0939 -24.4287 19.8647 -3926.0521 -2317.9762 -236.6193 -116.5577 1.8472 247.9926 -27.0781 -73.9664 39.7345 -1210.5745 -742.3822 -422.7709 2.7448 -10.7768 -5.5286 0 -890.8350233 4.742E-9 1.103E-4 -1.7681691,-3.0784913,4.8466605,1.7820567,1.2929199,-1.191139 C01 [X(C13H11N3O3)] -2.8359858 -0.4734576 -0.1325246 @ -0.000022993 0.000073827 0.000041561 0.000067679 -0.000153937 -0.000176477 0.000052335 0.000059947 0.000258979 -0.000018050 -0.000051111 0.000009809 -0.000030299 0.000027595 0.000165530 -0.000091166 0.000026419 0.000031017 -0.000018117 -0.000035073 -0.000023113 0.000069895 0.000034818 0.000078705 -0.000036897 -0.000018300 0.000025081 0.000057824 -0.000045942 -0.000006770 -0.000023822 -0.000028120 -0.000184398 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AuxInfo=1/0/N:18,17,15,13,10,14,12,9,11,7,8,16,19,5,6,4,1,2,3/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,18.1,19.1/rA:30OO1O1NN2NC3C3C3CC3C3C3CC3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s4;s4s5;s7;s4;s8;s9s11;s7;s1s10;s9;s2s6s11;s13;s15s17;s3s5s6;s10;s10;s12;s13;s14;s14;s15;s17;s18;s6;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2074 CBGUSER 000270084 EM64L-G09RevD.01 17-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C13H11N3O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 246.15739999999988 0 1 AuxInfo=1/0/N:18,17,15,13,10,14,12,9,11,7,8,16,19,5,6,4,1,2,3/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,18.1,19.1/rA:30OO1O1NN2NC3C3C3CC3C3C3CC3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s4;s4s5;s7;s4;s8;s9s11;s7;s1s10;s9;s2s6s11;s13;s15s17;s3s5s6;s10;s10;s12;s13;s14;s14;s15;s17;s18;s6;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26790.inp" -scrdir="/scratch/" chk=000270084-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000270084 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 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 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| 0.000690 0.000115 0.013257 0.004466 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.440979e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1381.0148503271 212 500 212 67 67 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 0 246.15739999999988 AuxInfo=1/0/N:18,17,15,13,10,14,12,9,11,7,8,16,19,5,6,4,1,2,3/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,18.1,19.1/rA:30OO1O1NN2NC3C3C3CC3C3C3CC3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s4;s4s5;s7;s4;s8;s9s11;s7;s1s10;s9;s2s6s11;s13;s15s17;s3s5s6;s10;s10;s12;s13;s14;s14;s15;s17;s18;s6;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.538555 0.000000 6.449619 4.663299 0.000000 3.128151 4.877693 4.695349 0.000000 4.464759 4.193652 2.347805 2.348373 0.000000 6.569957 2.339949 2.324328 4.133195 2.427732 0.000000 3.439295 5.157561 5.973828 1.410705 3.658009 5.024880 0.000000 4.153652 3.704000 3.536682 1.410626 1.339429 2.722753 2.468751 0.000000 4.707911 4.339671 6.325227 2.463361 4.206624 4.858763 1.444128 2.869058 0.000000 2.515080 6.158843 4.852224 1.492318 2.695481 4.982294 2.532069 2.468358 3.843519 0.000000 5.240496 2.432981 4.120583 2.451441 2.480793 2.414268 2.837396 1.455121 2.446544 3.799354 0.000000 5.465974 2.907139 5.502083 2.828090 3.721517 3.699594 2.478767 2.473531 1.433864 4.315751 1.382144 0.000000 3.168017 6.555760 7.170405 2.477857 4.823017 6.416007 1.425450 3.775829 2.471867 2.943292 4.261886 3.775482 0.000000 1.471716 6.912862 5.170214 2.541474 3.295941 5.595081 3.427611 3.322416 4.724679 1.540447 4.644299 5.200011 3.606673 0.000000 5.521727 5.263766 7.737965 3.763157 5.632899 6.157936 2.480634 4.296018 1.427174 5.008916 3.756059 2.496865 2.837519 5.819553 0.000000 6.467136 1.265789 3.642396 3.800881 2.928265 1.398949 4.325963 2.520806 3.819283 4.985514 1.489071 2.498340 5.750445 5.730242 4.994993 0.000000 4.289163 7.163384 8.412037 3.751223 6.079199 7.413017 2.450497 4.918941 2.826776 4.344597 5.093234 4.260270 1.404449 4.948556 2.434073 6.553966 0.000000 5.365465 6.621697 8.674433 4.268845 6.433349 7.317112 2.858717 5.143926 2.459245 5.219287 4.905584 3.775878 2.466225 5.924508 1.399198 6.250754 1.423276 0.000000 5.753138 3.689239 1.259035 3.641612 1.400124 1.440835 4.832410 2.365187 5.086349 4.089870 2.863608 4.244285 6.100514 4.587343 6.491927 2.540510 7.282069 7.464214 0.000000 2.749154 6.896962 5.834436 2.119063 3.693403 5.899512 2.652274 3.318365 4.040938 1.101275 4.502746 4.777628 2.591888 2.189144 4.994826 5.784493 3.912605 4.954689 5.070937 0.000000 3.432496 6.092195 4.132396 2.090517 2.260342 4.609010 3.344191 2.509707 4.491987 1.102894 3.916395 4.692860 3.935056 2.148753 5.754110 4.866389 5.314600 6.101183 3.542224 1.798839 0.000000 6.487762 2.581683 6.124050 3.923985 4.609979 4.058792 3.481980 3.457108 2.207152 5.410362 2.134769 1.096242 4.673249 6.272832 2.757196 2.688133 4.923188 4.150650 4.894822 5.852405 5.751943 0.000000 2.511763 7.307498 7.269901 2.737324 4.956518 6.857894 2.192168 4.139957 3.467983 2.610696 4.920228 4.664163 1.091294 3.048723 3.927207 6.382875 2.160388 3.446355 6.320381 2.050600 3.647053 5.632541 0.000000 2.053403 7.844115 5.566727 3.463750 3.960410 6.344657 4.368930 4.211999 5.723578 2.155416 5.604066 6.217898 4.380589 1.102889 6.791107 6.625372 5.702527 6.795164 5.186836 2.513231 2.437466 7.301606 3.630922 0.000000 2.147689 6.444084 4.439510 2.782246 2.828307 4.974988 3.830087 3.102410 4.925898 2.178941 4.380608 5.128015 4.305849 1.106055 6.124089 5.258083 5.624845 6.428832 3.940643 3.098849 2.482739 6.147437 3.940743 1.793106 0.000000 6.526738 5.090161 8.195029 4.633418 6.253914 6.381684 3.464708 4.922893 2.173269 5.970193 4.086590 2.710169 3.933170 6.789669 1.095833 5.091128 3.436477 2.173615 6.936026 6.020636 6.640894 2.512066 5.022680 7.790747 6.996850 0.000000 4.598267 8.257547 9.324322 4.632149 6.978041 8.448319 3.436965 5.887470 3.921948 4.974838 6.161086 5.355273 2.158312 5.436782 3.425294 7.630821 1.095286 2.183943 8.235417 4.384080 5.972528 6.003234 2.469345 6.054797 6.221300 4.342914 0.000000 6.288299 7.411269 9.735657 5.362789 7.514408 8.294845 3.952659 6.214229 3.453636 6.284535 5.881823 4.665256 3.452175 6.950626 2.171354 7.162836 2.188298 1.094031 8.514517 5.958739 7.174751 4.859453 4.340421 7.796521 7.472360 2.516315 2.515966 0.000000 7.519774 2.561022 2.495473 5.156599 3.330880 1.025479 6.038114 3.746305 5.795170 5.958224 3.353943 4.553142 7.435508 6.516393 7.043530 2.081079 8.408275 8.251635 2.099203 6.884728 5.513672 4.744714 7.882581 7.218643 5.827755 7.172164 9.452725 9.201022 0.000000 0.989700 7.017076 6.416613 3.025160 4.410477 6.261142 3.152265 3.933304 4.222502 2.892127 4.816867 4.940106 3.037325 2.032810 4.991193 6.031319 4.039015 4.931746 5.620226 3.274221 3.846931 5.895965 2.694384 2.869476 2.332549 5.930376 4.462927 5.841143 7.202711 0.000000 C13H11N3O3 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 0 246.15739999999988 AuxInfo=1/0/N:18,17,15,13,10,14,12,9,11,7,8,16,19,5,6,4,1,2,3/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,18.1,19.1/rA:30OO1O1NN2NC3C3C3CC3C3C3CC3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s4;s4s5;s7;s4;s8;s9s11;s7;s1s10;s9;s2s6s11;s13;s15s17;s3s5s6;s10;s10;s12;s13;s14;s14;s15;s17;s18;s6;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5652318 0.3099938 0.2088034 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= 9316 NPrTT= 48637 LenC2= 8406 LenP2D= 28038. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 6.28D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 206 206 206 206 206 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -890.436526209152 -890.410008906404 0.026517302748 -890.387983996877 0.022024909527 -888.344469602834 2.043514394043 -888.344433172305 0.000036430529 -887.042118293525 1.302314878781 -885.782359117726 1.259759175799 -880.623585615507 5.158773502219 -890.262942225604 -9.639356610098 -890.313079779229 -0.050137553625 -890.818739149530 -0.505659370300 -890.825703027028 -0.006963877498 -890.832318947456 -0.006615920428 -890.834271326399 -0.001952378942 -890.834844556110 -0.000573229712 -890.834987690373 -0.000143134263 -890.834999013538 -0.000011323165 -890.835005873379 -0.000006859842 -890.835006812077 -0.000000938697 -890.835007168158 -0.000000356082 -890.835007203629 -0.000000035470 -890.835007207910 -0.000000004282 -890.835007208442 -0.000000000532 -890.835007208516 -0.000000000074 -890.835007208538 -0.000000000022 -890.835007209 25 8.867323491917e+02 -4.840193601899e+03 1.681611395172e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=259882357. IVT= 156334 IEndB= 156334 NGot= 402653184 MDV= 147602520 LenX= 147602520 LenY= 147557135 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= 22578 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= 402652668 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=259735039. 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= 22578 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= 1.04D-14 1.08D-09 XBig12= 1.29D+03 2.16D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.04D-14 1.08D-09 XBig12= 2.77D+02 2.99D+00. 90 vectors produced by pass 2 Test12= 1.04D-14 1.08D-09 XBig12= 2.75D+00 1.78D-01. 90 vectors produced by pass 3 Test12= 1.04D-14 1.08D-09 XBig12= 2.20D-03 4.63D-03. 77 vectors produced by pass 4 Test12= 1.04D-14 1.08D-09 XBig12= 8.11D-07 8.81D-05. 18 vectors produced by pass 5 Test12= 1.04D-14 1.08D-09 XBig12= 5.93D-11 7.14D-07. 2 vectors produced by pass 6 Test12= 1.04D-14 1.08D-09 XBig12= 5.28D-15 6.60D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 457 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 190.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 298.737 25.402 194.408 3.345 -13.701 79.185 693.888 97.787 434.888 6.316 -44.944 127.292 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2243.100S 2018-03-17T13:56:16.000+01:00 -18.78002 -18.75618 -18.74360 -14.09657 -14.05079 -14.00573 -10.03428 -10.02855 -10.02001 -9.99934 -9.96487 -9.96014 -9.95933 -9.95792 -9.95729 -9.94629 -9.94539 -9.94077 -9.93926 -0.98013 -0.95871 -0.95102 -0.93956 -0.87512 -0.83751 -0.81527 -0.78157 -0.72510 -0.71766 -0.70409 -0.64151 -0.63283 -0.61618 -0.58181 -0.56297 -0.55798 -0.52890 -0.51235 -0.49263 -0.47974 -0.47090 -0.45527 -0.44540 -0.44307 -0.42683 -0.41685 -0.40988 -0.39994 -0.39027 -0.37663 -0.37329 -0.36927 -0.36217 -0.36112 -0.35280 -0.34677 -0.33819 -0.30869 -0.29593 -0.28752 -0.25515 -0.24545 -0.24120 -0.23747 -0.23558 -0.21574 -0.21365 -0.13230 -0.08302 -0.06246 -0.04113 -0.01289 0.02071 0.05661 0.05927 0.07236 0.07395 0.08965 0.09068 0.09890 0.10110 0.10580 0.11267 0.11464 0.12657 0.13220 0.13952 0.15305 0.16170 0.16575 0.17768 0.18468 0.19318 0.19844 0.20545 0.20956 0.21665 0.22378 0.23599 0.24677 0.25135 0.25558 0.26524 0.27149 0.28310 0.28581 0.28741 0.29940 0.30224 0.31694 0.31953 0.32919 0.33034 0.33341 0.33927 0.34579 0.34796 0.35263 0.36179 0.36739 0.37503 0.38301 0.38839 0.39591 0.39999 0.41535 0.41584 0.42764 0.44566 0.45098 0.46125 0.48044 0.48686 0.51147 0.51280 0.52204 0.53932 0.54794 0.55197 0.56407 0.57701 0.59870 0.61298 0.63357 0.64643 0.65717 0.68090 0.69594 0.70283 0.71272 0.72906 0.74098 0.75809 0.77231 0.78565 0.79335 0.80473 0.81804 0.82216 0.84483 0.85938 0.87364 0.88986 0.91624 0.92209 0.93437 0.95147 0.96582 0.98481 0.99965 1.01139 1.02192 1.04435 1.05196 1.07173 1.09602 1.10401 1.12271 1.12909 1.14996 1.17443 1.19606 1.22107 1.27445 1.29405 1.33900 1.38743 1.44466 1.46728 1.55211 1.65187 1.66382 1.70453 22.23999 22.40007 22.42799 22.46342 22.49978 22.53941 22.56254 22.59041 22.61811 22.64741 22.66437 22.73224 22.75090 31.44806 31.49623 31.55782 41.45585 41.53838 41.54971 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 O O N N N C C C C C C C C C C C C C H H H H H H H H H H H -0.441575 -0.252877 -0.215774 -0.195866 -0.089064 -0.424026 0.165755 0.040468 0.375167 -0.383287 0.149537 -0.356730 -0.323865 -0.337674 -0.388699 0.140211 -0.239716 -0.256170 -0.000361 0.238729 0.277895 0.292467 0.297631 0.234233 0.246602 0.248775 0.241503 0.243407 0.358492 0.354813 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O O N N N C C C C C C C C C C C C C -0.086762 -0.252877 -0.215774 -0.195866 -0.089064 -0.065534 0.165755 0.040468 0.375167 0.133337 0.149537 -0.064264 -0.026234 0.143160 -0.139924 0.140211 0.001787 -0.012763 -0.000361 0.00000 -2.81398992e+00 -6.01476317e-01 -6.63154581e-02 2.98737428e+02 2.54021766e+01 1.94407540e+02 3.34482171e+00 -1.37010454e+01 7.91845608e+01 -7.0837 -2.7897 -0.0009 -0.0008 -0.0005 5.8516 43.4280 58.3373 76.3004 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 43.3703 58.3265 76.2936 99.8739 116.3080 154.7411 177.5895 183.4705 217.5116 273.2566 292.4211 298.4553 320.5149 335.3894 379.1571 403.0636 421.5257 446.4678 488.9795 513.7539 525.4186 544.7226 561.0258 601.7844 624.1634 652.7979 670.3315 714.6409 749.5024 756.1363 766.0817 769.8034 792.1885 812.9323 846.4922 864.6473 870.8207 901.8597 949.2400 970.6420 978.3881 992.6775 996.5085 1018.8651 1037.6098 1066.0911 1081.5904 1154.6252 1163.9792 1177.0955 1188.7289 1226.0219 1238.5282 1274.5467 1290.2472 1325.7392 1337.4316 1346.5052 1348.2611 1357.7523 1383.5812 1400.0513 1405.0815 1441.3399 1450.6267 1460.7769 1489.3526 1515.5541 1562.5063 1603.1528 1619.3659 1626.9595 1649.4769 3012.0057 3038.6703 3089.4213 3107.4004 3138.0926 3144.5623 3147.8956 3172.0855 3190.4766 3517.7336 3577.0203 8.9665 5.0232 4.9555 5.4309 3.1625 8.4493 7.1159 5.6513 4.5363 4.9905 1.2381 3.6593 8.4948 5.6526 4.5608 8.2574 3.4681 2.6749 3.6055 6.8943 6.8873 3.4263 3.2041 6.7046 6.4915 3.8665 5.5896 4.6585 3.3222 3.0264 1.7265 2.0148 3.4263 6.2703 4.2374 2.0122 1.9879 2.7841 1.3597 4.2112 1.4726 1.3669 2.6320 3.6806 2.4780 2.3600 2.7747 1.4199 4.1127 1.4876 1.1817 1.5766 1.7861 4.3892 1.8650 1.4160 2.5357 1.5701 1.5808 1.5119 1.4837 2.7699 7.8940 2.5733 1.1993 1.0983 3.2573 5.2361 6.9118 10.1084 6.4130 5.6050 9.4003 1.0611 1.0602 1.1038 1.1041 1.0879 1.0926 1.0909 1.0976 1.0952 1.0770 1.0667 0.0099 0.0101 0.0170 0.0319 0.0252 0.1192 0.1322 0.1121 0.1264 0.2196 0.0624 0.1920 0.5142 0.3746 0.3863 0.7904 0.3631 0.3142 0.5079 1.0721 1.1202 0.5990 0.5942 1.4306 1.4900 0.9708 1.4798 1.4018 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