Gaussian 09 GINC-KIMIK2075 CBGUSER 000216109 EM64L-G09RevD.01 22-Nov-2017 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 194.1291999999999 0 1 AuxInfo=1/0/N:15,7,8,9,10,12,13,11,14,6,5,3,4,2,1/E:(2,3)(4,5)/CRV:6.3,7.3,8.3,9.3,12.2,13.2/rA:30ONN2N2NNCCCCC3C3C3C3CHHHHHHHHHHHHHHH/rB:;;s3;;s5;s2;s2;s1s7;s1s8;s2s3;s11;s12;s4s5s13;s13;s7;s7;s8;s8;s9;s9;s10;s10;s12;s15;s15;s15;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26242.inp" -scrdir="/scratch/" chk=000216109.chk nprocshared=4 mem=3GB #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 000216109 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 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 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 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 12 12 13 13 15 15 15 9 10 7 8 11 4 11 14 6 14 28 29 30 9 16 17 10 18 19 20 21 22 23 12 13 24 14 15 25 26 27 1.4431 1.439 1.4937 1.4914 1.3935 1.285 1.4058 1.371 1.4308 1.4566 1.0414 1.0257 1.024 1.5359 1.1126 1.1176 1.5392 1.1126 1.1141 1.1045 1.1053 1.105 1.1047 1.4202 1.3939 1.0877 1.4239 1.4866 1.0995 1.1062 1.0983 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 7 7 8 4 3 6 6 14 5 5 29 2 2 2 9 9 16 2 2 2 10 10 18 1 1 1 7 7 20 1 1 1 8 8 22 2 2 3 11 11 13 12 12 14 4 4 5 13 13 13 25 25 26 1 2 2 2 3 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 10 8 11 11 11 14 14 28 28 29 30 30 9 16 17 16 17 17 10 18 19 18 19 19 7 20 21 20 21 21 8 22 23 22 23 23 3 12 12 13 24 24 14 15 15 5 13 13 25 26 27 26 27 27 112.3601 113.0763 119.0753 119.2002 120.6832 122.5246 114.5985 106.9045 109.7267 113.6999 108.152 106.858 108.7257 110.8443 109.7888 110.701 109.9881 106.7814 108.4657 110.2759 110.7253 109.9824 109.9373 107.4541 110.821 109.101 102.362 111.9814 111.918 110.2253 110.3845 102.5872 109.3467 111.936 111.8491 110.3393 117.3233 123.0235 119.4304 119.3955 120.3255 120.2623 117.1105 121.1964 121.6915 118.5337 120.8385 120.5344 111.3187 111.3747 112.6539 106.8456 107.4013 106.9376 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 9 9 9 8 8 8 11 11 11 7 7 7 11 11 11 7 7 8 8 11 4 4 3 3 14 14 28 28 6 6 28 28 2 2 2 16 16 16 17 17 17 2 2 2 18 18 18 19 19 19 2 2 3 3 11 11 24 24 12 12 15 15 12 12 12 14 14 14 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 4 4 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 9 9 9 10 10 10 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 4 11 11 14 14 6 6 6 6 14 14 14 14 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 7 20 21 8 22 23 9 16 17 9 16 17 10 18 19 10 18 19 3 12 3 12 14 2 12 5 13 29 30 29 30 4 13 4 13 1 20 21 1 20 21 1 20 21 1 22 23 1 22 23 1 22 23 13 24 13 24 14 15 14 15 4 5 4 5 25 26 27 25 26 27 59.6104 -64.1337 179.0946 -60.2154 -179.6424 63.2378 55.0018 -66.8993 175.3695 -157.4702 80.6286 -37.1025 -55.6617 -176.1555 65.0504 156.8547 36.3609 -82.4332 13.7134 -171.7496 159.2532 -26.2099 0.2975 173.5571 -1.1843 -176.3543 0.1512 36.1321 -82.3717 -85.679 155.8172 -93.6913 89.7922 26.5669 -149.9496 -55.0738 67.0023 -168.6459 66.9145 -171.0094 -46.6575 -175.3181 -53.242 71.1098 56.4978 170.0933 -65.4915 177.1736 -69.2309 55.1843 -64.7012 48.8943 173.3095 -172.8046 5.7097 1.6223 -179.8633 -1.1695 179.2908 -179.6848 0.7755 0.3026 176.7382 179.8398 -3.7246 90.806 -150.0635 -29.9076 -88.7124 30.418 150.5739 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 166 180 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= 7260 NPrTT= 36945 LenC2= 6577 LenP2D= 21944. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 1.33D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00245 0.00570 0.00738 0.00853 0.00909 0.00998 0.01480 0.01551 0.01587 0.01695 0.01784 0.02000 0.02041 0.02218 0.02380 0.02445 0.03171 0.03388 0.04210 0.04988 0.05028 0.05462 0.05807 0.06180 0.06295 0.07241 0.07457 0.08816 0.08963 0.09012 0.09043 0.10906 0.11617 0.11873 0.13259 0.14009 0.15086 0.15956 0.16012 0.16037 0.16106 0.16570 0.16675 0.16785 0.22566 0.23028 0.23319 0.23789 0.24244 0.24873 0.25022 0.27498 0.28882 0.30397 0.31241 0.31512 0.31931 0.32193 0.32351 0.32427 0.33032 0.33119 0.33144 0.33176 0.33197 0.33776 0.33904 0.33995 0.35013 0.35307 0.38011 0.38147 0.38732 0.40169 0.41134 0.41536 0.43435 0.43683 0.44137 0.44891 0.45829 0.47599 0.49613 0.57008 RFO step: Lambda=-9.76996737D-07. 1 2 3 0.00143199 0.00000292 0.00000000 0.00000985 0.00000977 0.00000977 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 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 2.79214 2.77334 2.80226 2.78636 2.63976 2.57735 2.61595 2.59275 2.68966 2.67846 1.94021 1.94220 1.93038 2.90123 2.10089 2.08104 2.91729 2.08281 2.10298 2.10009 2.08258 2.08396 2.10195 2.70858 2.64733 2.06732 2.71434 2.85876 2.09019 2.08991 2.08598 1.91104 1.98578 2.09334 2.15477 2.09053 2.10831 2.11575 1.96316 1.94679 2.01523 1.98344 2.00476 1.91856 1.91405 1.88554 1.90890 1.94942 1.88685 1.91876 1.93668 1.92368 1.89319 1.90523 1.88555 1.94190 1.91043 1.83886 1.91999 1.93690 1.91413 1.94633 1.84460 1.91753 1.93174 1.90917 1.91360 2.01976 2.15615 2.10649 2.09306 2.11967 2.06963 2.03090 2.11898 2.13180 1.99007 2.13516 2.15553 1.95616 1.92439 1.93503 1.87279 1.88135 1.89169 1.03760 -1.08810 3.13806 -1.03220 -3.13240 1.08762 0.92912 -1.17017 3.06029 -2.53322 1.65068 -0.40205 -0.92151 -3.01578 1.17946 2.55371 0.45944 -1.62851 0.15595 -3.02807 2.94442 -0.23959 -0.03493 -3.12466 0.05805 -3.08949 -0.02027 0.71046 -1.65962 -1.65776 2.25535 -2.26839 0.94654 0.10624 -2.96202 -0.97426 1.14588 -3.01582 1.12815 -3.03489 -0.91341 -3.06703 -0.94689 1.17459 0.96803 3.01624 -1.15664 3.08852 -1.14646 0.96385 -1.14405 0.90416 3.01447 -3.12342 -0.02601 -0.02627 3.07114 -0.02615 3.05765 -3.12482 -0.04102 0.05011 3.11241 -3.03324 0.02907 1.88755 -2.31063 -0.21561 -1.31520 0.76981 2.86483 -0.00004 0.00007 -0.00007 -0.00001 -0.00007 0.00031 0.00001 0.00009 0.00025 0.00008 0.00011 -0.00016 -0.00008 -0.00004 -0.00001 0.00007 -0.00005 0.00005 -0.00001 -0.00002 0.00001 0.00000 -0.00002 -0.00004 -0.00008 -0.00003 -0.00003 0.00005 -0.00008 -0.00003 -0.00001 -0.00004 0.00002 -0.00003 0.00002 -0.00008 -0.00002 -0.00010 0.00000 0.00002 0.00000 -0.00009 0.00008 0.00000 0.00001 0.00001 0.00002 -0.00002 -0.00002 -0.00002 0.00000 0.00002 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00002 0.00000 0.00000 0.00000 -0.00002 -0.00003 0.00000 0.00005 -0.00001 -0.00003 0.00001 0.00002 0.00006 0.00000 -0.00006 0.00004 -0.00008 0.00004 -0.00009 -0.00002 0.00011 -0.00005 0.00005 -0.00002 0.00001 0.00004 -0.00002 0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00002 0.00001 -0.00002 -0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00004 0.00004 -0.00004 0.00004 0.00000 0.00004 -0.00003 0.00005 0.00002 -0.00005 -0.00006 0.00003 0.00001 0.00004 0.00007 -0.00005 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00002 -0.00002 -0.00001 0.00000 0.00002 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00000 -0.00002 0.00000 -0.00004 -0.00002 0.00004 0.00006 -0.00002 -0.00003 -0.00005 -0.00005 -0.00001 -0.00005 0.00000 -0.00004 0.00001 0.00002 0.00001 0.00000 0.00002 0.00001 0.00003 0.00011 0.00024 0.00016 -0.00025 0.00037 0.00033 0.00016 0.00114 0.00025 -0.00009 0.00004 -0.00017 -0.00002 0.00006 0.00002 -0.00013 -0.00005 0.00006 0.00003 0.00001 -0.00002 0.00005 -0.00039 0.00004 0.00005 -0.00016 0.00001 0.00013 -0.00003 -0.00016 -0.00058 -0.00011 0.00020 -0.00034 -0.00019 -0.00019 -0.00038 -0.00089 -0.00009 -0.00025 0.00008 0.00025 0.00001 -0.00008 0.00015 0.00015 -0.00030 0.00007 0.00004 0.00002 -0.00003 -0.00033 -0.00001 0.00030 0.00033 -0.00036 0.00018 -0.00005 -0.00015 0.00004 0.00012 0.00022 -0.00037 0.00001 0.00003 -0.00002 -0.00025 -0.00002 0.00033 -0.00016 0.00045 -0.00031 0.00014 0.00004 -0.00015 -0.00018 0.00014 0.00001 -0.00079 -0.00015 0.00006 0.00057 -0.00011 0.00048 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0.00017 0.00030 0.00018 -0.00017 -0.00004 -0.00016 0.00032 0.00013 0.00032 0.00009 -0.00010 0.00009 0.00022 0.00003 0.00022 -0.00099 0.00039 0.00248 0.00386 -0.00054 -0.00015 -0.00190 -0.00151 -0.00155 -0.00292 -0.00194 -0.00331 0.00132 0.00119 0.00154 0.00175 0.00161 0.00197 2.79210 2.77370 2.80213 2.78651 2.63947 2.57796 2.61636 2.59313 2.69066 2.67872 1.94042 1.94184 1.93013 2.90113 2.10083 2.08115 2.91709 2.08289 2.10292 2.10009 2.08259 2.08393 2.10194 2.70822 2.64736 2.06727 2.71401 2.85903 2.09007 2.08977 2.08590 1.91043 1.98567 2.09329 2.15478 2.09024 2.10829 2.11459 1.96194 1.94613 2.01511 1.98269 2.00582 1.91862 1.91415 1.88564 1.90933 1.94902 1.88655 1.91889 1.93650 1.92367 1.89304 1.90528 1.88571 1.94212 1.91039 1.83886 1.92005 1.93667 1.91412 1.94633 1.84445 1.91731 1.93173 1.90958 1.91355 2.01938 2.15647 2.10666 2.09317 2.12013 2.06911 2.03103 2.11888 2.13179 1.98956 2.13517 2.15595 1.95542 1.92451 1.93502 1.87300 1.88158 1.89192 1.03800 -1.08789 3.13830 -1.03260 -3.13269 1.08758 0.92867 -1.17125 3.05946 -2.53413 1.64913 -0.40334 -0.92123 -3.01529 1.17988 2.55449 0.46043 -1.62759 0.15399 -3.02670 2.94193 -0.23876 -0.03465 -3.12380 0.05568 -3.08654 -0.01853 0.70753 -1.66324 -1.65661 2.25582 -2.26510 0.95107 0.10527 -2.96175 -0.97451 1.14575 -3.01607 1.12832 -3.03460 -0.91324 -3.06719 -0.94693 1.17444 0.96835 3.01637 -1.15632 3.08861 -1.14656 0.96394 -1.14383 0.90419 3.01469 -3.12440 -0.02562 -0.02378 3.07500 -0.02670 3.05750 -3.12672 -0.04252 0.04856 3.10950 -3.03518 0.02576 1.88887 -2.30944 -0.21406 -1.31345 0.77142 2.86679 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000308 0.000051 0.005094 0.001433 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.949496e-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 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 12 12 13 13 15 15 15 9 10 7 8 11 4 11 14 6 14 28 29 30 9 16 17 10 18 19 20 21 22 23 12 13 24 14 15 25 26 27 1.4775 1.4676 1.4829 1.4745 1.3969 1.3639 1.3843 1.372 1.4233 1.4174 1.0267 1.0278 1.0215 1.5353 1.1117 1.1012 1.5438 1.1022 1.1129 1.1113 1.1021 1.1028 1.1123 1.4333 1.4009 1.094 1.4364 1.5128 1.1061 1.1059 1.1039 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-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 = 0.0|-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 = 0.0001|-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 A54 9 7 7 8 4 3 6 6 14 5 5 29 2 2 2 9 9 16 2 2 2 10 10 18 1 1 1 7 7 20 1 1 1 8 8 22 2 2 3 11 11 13 12 12 14 4 4 5 13 13 13 25 25 26 1 2 2 2 3 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 10 8 11 11 11 14 14 28 28 29 30 30 9 16 17 16 17 17 10 18 19 18 19 19 7 20 21 20 21 21 8 22 23 22 23 23 3 12 12 13 24 24 14 15 15 5 13 13 25 26 27 26 27 27 109.4944 113.7767 119.9396 123.4591 119.7784 120.7973 121.2234 112.4805 111.543 115.464 113.643 114.8642 109.9252 109.6671 108.0338 109.372 111.6933 108.1085 109.9367 110.9637 110.2186 108.4715 109.1618 108.0341 111.2627 109.4597 105.3587 110.0073 110.9763 109.6714 111.5165 105.6878 109.8666 110.6804 109.3874 109.6413 115.7238 123.5382 120.693 119.9235 121.4482 118.5812 116.3619 121.4086 122.143 114.0228 122.3355 123.5027 112.0797 110.2595 110.8689 107.3027 107.7933 108.3859 -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 = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 10 10 10 9 9 9 8 8 8 11 11 11 7 7 7 11 11 11 7 7 8 8 11 4 4 3 3 14 14 28 28 6 6 28 28 2 2 2 16 16 16 17 17 17 2 2 2 18 18 18 19 19 19 2 2 3 3 11 11 24 24 12 12 15 15 12 12 12 14 14 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 4 4 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 9 9 9 10 10 10 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 4 11 11 14 14 6 6 6 6 14 14 14 14 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 7 20 21 8 22 23 9 16 17 9 16 17 10 18 19 10 18 19 3 12 3 12 14 2 12 5 13 29 30 29 30 4 13 4 13 1 20 21 1 20 21 1 20 21 1 22 23 1 22 23 1 22 23 13 24 13 24 14 15 14 15 4 5 4 5 25 26 27 25 26 59.4502 -62.3438 179.7976 -59.1407 -179.4735 62.3159 53.2347 -67.0458 175.3419 -145.1427 94.5767 -23.0356 -52.7986 -172.7916 67.5778 146.3168 26.3238 -93.3068 8.9352 -173.4954 168.7029 -13.7277 -2.0015 -179.0297 3.3262 -177.0149 -1.1614 40.7063 -95.0894 -94.9826 129.2218 -129.9691 54.2325 6.0874 -169.711 -55.8208 65.6544 -172.7938 64.6383 -173.8866 -52.3347 -175.7277 -54.2526 67.2993 55.4641 172.818 -66.2703 176.9589 -65.6872 55.2245 -65.5493 51.8045 172.7162 -178.9585 -1.4902 -1.505 175.9633 -1.4985 175.1904 -179.0391 -2.3501 2.8709 178.3282 -173.7916 1.6657 108.1486 -132.3891 -12.3535 -75.3554 44.1069 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 0 194.1291999999999 AuxInfo=1/0/N:15,7,8,9,10,12,13,11,14,6,5,3,4,2,1/E:(2,3)(4,5)/CRV:6.3,7.3,8.3,9.3,12.2,13.2/rA:30ONN2N2NNCCCCC3C3C3C3CHHHHHHHHHHHHHHH/rB:;;s3;;s5;s2;s2;s1s7;s1s8;s2s3;s11;s12;s4s5s13;s13;s7;s7;s8;s8;s9;s9;s10;s10;s12;s15;s15;s15;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.833445 0.000000 5.025199 2.390959 0.000000 6.290448 3.573477 1.285033 0.000000 8.403333 5.575719 3.630975 2.430900 0.000000 9.181112 6.383777 4.434705 3.266990 1.430767 0.000000 2.452991 1.493678 2.782023 4.064925 6.372557 7.121978 0.000000 2.445984 1.491426 3.734853 4.813057 6.543196 7.244850 2.490334 0.000000 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4.065205 4.929784 4.699573 6.378719 1.790235 0.000000 3.404375 2.147635 4.050192 4.928859 6.294135 7.010616 3.450084 1.112609 3.877941 2.185738 2.657388 2.547518 3.897546 4.914541 4.614491 3.837002 4.279804 0.000000 2.750811 2.154448 4.087623 5.137018 6.862756 7.364382 2.805835 1.114110 3.332316 2.186284 2.968803 3.413619 4.722106 5.440528 5.658863 2.682371 3.829343 1.795199 0.000000 2.084585 2.795977 4.389251 5.586897 7.756855 8.748709 2.202046 3.329901 1.104508 2.679550 3.959762 5.060414 6.212700 6.410420 7.456419 3.118634 2.509980 4.132016 4.040870 0.000000 1.996731 3.433957 4.887059 6.145218 8.497935 9.282219 2.201827 3.841480 1.105260 3.281757 4.637680 5.895951 7.060640 7.136179 8.390179 2.480650 2.624607 4.889836 4.082434 1.812624 0.000000 1.996190 3.433091 5.815896 6.955123 8.697841 9.433088 3.851517 2.204730 3.284804 1.104987 4.636161 5.033658 6.422789 7.263051 7.222583 4.132169 4.895733 2.612083 2.484683 3.634199 3.992106 0.000000 2.084306 2.778240 5.028376 6.132371 7.875708 8.830164 3.314733 2.203418 2.675034 1.104690 3.940491 4.424441 5.747374 6.480422 6.634367 4.053666 4.103505 2.520276 3.116292 2.484090 3.633323 1.813805 0.000000 5.013453 2.740444 3.428716 3.849923 4.649433 5.368526 4.210961 2.651430 5.082354 3.938136 2.181728 1.087734 2.157344 3.403415 2.732314 4.614795 4.680845 1.883709 3.140409 5.218528 6.111898 4.490627 4.048054 0.000000 8.038410 5.471462 4.790426 4.295110 3.344477 3.445408 6.741061 5.661272 7.933731 7.073543 4.318921 3.050938 2.146466 3.066091 1.099545 6.922307 6.909537 4.974680 5.810029 8.110549 8.874439 7.567989 7.221410 3.180053 0.000000 8.479574 5.787230 4.778576 4.054152 2.575700 3.200395 7.025413 6.264595 8.163228 7.538109 4.545500 3.381184 2.152259 2.708174 1.106211 7.427608 6.976470 5.601212 6.676624 8.122170 9.132740 8.188425 7.451751 3.724596 1.771347 0.000000 7.473480 5.056071 4.830377 4.558637 3.941394 4.591656 6.473413 5.157380 7.423582 6.349285 4.089333 2.697946 2.161909 3.420121 1.098318 6.905375 6.685596 4.296809 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4.916694 4.319169 3.227503 2.866588 6.920126 5.970051 8.108317 7.348504 4.479105 3.211203 2.184011 3.024953 1.106083 7.203965 6.944481 5.309231 6.220044 8.145631 9.048784 7.852728 7.369402 3.375655 0.000000 8.428113 5.744668 4.799228 4.098328 2.826105 2.996547 6.986906 6.241326 8.030572 7.421551 4.510118 3.327676 2.161084 2.796210 1.105934 7.518078 6.863161 5.573202 6.773912 7.828070 8.997661 8.045981 7.184406 3.612429 1.781615 0.000000 7.479688 5.036052 4.850135 4.607710 4.086269 4.247126 6.450234 5.130752 7.380104 6.305399 4.069739 2.651978 2.167200 3.476558 1.103852 6.918028 6.612564 4.279067 5.602255 7.274698 8.415761 6.750603 6.153358 2.392127 1.785529 1.792118 0.000000 8.702770 5.914389 3.735133 2.374604 1.026713 2.048772 6.475310 7.079723 7.767916 8.274192 4.576618 4.437166 3.360232 2.032691 4.028812 6.871677 5.829644 6.986142 7.487158 7.664986 8.404791 9.186492 8.184155 5.426391 4.247783 3.774975 5.067513 0.000000 9.224392 6.372306 4.726385 3.640213 2.083260 1.027769 7.187862 7.160794 8.622110 8.609681 5.051573 4.447574 3.272155 2.717456 3.380307 7.299576 6.869485 6.895890 7.270495 8.766127 9.337699 9.309604 8.749876 5.173464 2.863594 3.536981 4.426344 2.647926 0.000000 9.830102 6.959858 5.383461 4.241517 2.058017 1.021513 7.944436 7.692673 9.247852 9.049508 5.584854 4.719439 3.335110 3.023100 2.862741 8.258252 7.623128 7.242237 7.996566 9.204528 10.064887 9.743143 8.997000 5.318524 2.505505 2.507240 3.890631 2.802046 1.727044 0.000000 1.7046691 0.2733411 0.2419372 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= 174 175 176 176 176 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 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= 7260 NPrTT= 36945 LenC2= 6560 LenP2D= 21877. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 1.37D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 176 176 176 176 176 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -699.735417692473 -699.783586324488 -0.048168632015 -699.899482447874 -0.115896123386 -699.898661458297 0.000820989577 -699.925883049954 -0.027221591657 -699.927915052678 -0.002032002724 -699.927978549019 -0.000063496341 -699.928001349293 -0.000022800274 -699.928003385659 -0.000002036366 -699.927958388053 0.000044997607 -699.927958373204 0.000000014849 -699.927958544667 -0.000000171463 -699.927958625071 -0.000000080405 -699.927958632747 -0.000000007676 -699.927958633068 -0.000000000321 -699.927958633113 -0.000000000045 -699.927958633131 -0.000000000018 -699.927958633135 -0.000000000005 -699.927958633 18 6.970560173954e+02 -3.638023794407e+03 1.238006053956e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772945. IVT= 117970 IEndB= 117970 NGot= 402653184 MDV= 269845020 LenX= 269845020 LenY= 269812179 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.93192264e-01 1.48410577e+00 8.45689451e-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 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.017718353 -0.002077145 0.010070309 0.001200965 -0.006357206 0.011506053 -0.074275951 0.003694205 0.009961766 0.068260180 -0.009010666 -0.012417152 -0.021921459 -0.015732221 -0.016359299 0.011189448 0.009576473 0.016744053 0.003887567 -0.007411006 -0.012795243 0.002587510 0.006033324 -0.005881962 -0.001878199 -0.010257992 0.003463088 -0.002082349 0.006709696 0.009318285 0.005540496 -0.001753499 -0.007782320 -0.009323968 -0.002892249 0.001920348 0.004234091 -0.004885529 0.000385351 0.006674989 0.007899656 -0.004982136 0.013134179 0.010441132 -0.004543069 -0.000777920 0.002462342 -0.000228014 -0.000952323 0.008548793 0.006432078 -0.005514016 -0.005393983 -0.000910480 -0.000660316 -0.001096566 -0.001822331 0.003631293 -0.001128344 -0.004856032 0.005487190 -0.002982284 -0.004721637 0.005345668 0.005162632 -0.001522814 0.004105872 0.004055222 -0.002953699 0.001882315 0.004926507 0.000229721 0.001711610 0.000572711 0.005199918 -0.000926882 -0.003118812 0.000775387 -0.004318671 0.002528997 0.001082379 -0.002294121 0.007701418 0.003670089 -0.005331372 -0.011319337 0.001175586 0.009102529 0.005103729 -0.000158222 0.074275951 0.012769691 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -699.945495772496 -699.945656421387 -0.000160648891 -699.945639346158 0.000017075229 -699.945658905168 -0.000019559010 -699.945535585144 0.000123320024 -699.945535222816 0.000000362328 -699.945535879084 -0.000000656268 -699.945535933707 -0.000000054623 -699.945536002014 -0.000000068307 -699.945536004462 -0.000000002447 -699.945536004740 -0.000000000278 -699.945536004761 -0.000000000021 -699.945536004745 0.000000000016 -699.945536005 13 6.966683561372e+02 -3.628121116377e+03 1.233446301078e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772945. IVT= 117970 IEndB= 117970 NGot= 402653184 MDV= 269845020 LenX= 269845020 LenY= 269812179 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.765004 -14.028463 -14.027876 -14.018564 -14.013273 -14.012169 -9.974200 -9.960917 -9.950576 -9.944671 -9.943038 -9.939159 -9.924808 -9.923101 -9.909748 -0.940603 -0.930410 -0.894680 -0.864791 -0.764035 -0.750188 -0.712113 -0.697570 -0.656283 -0.637322 -0.605836 -0.577402 -0.563334 -0.517669 -0.488172 -0.481038 -0.478487 -0.460120 -0.440657 -0.431200 -0.424953 -0.410642 -0.403716 -0.394533 -0.386707 -0.382661 -0.364778 -0.360812 -0.357441 -0.346759 -0.327945 -0.322202 -0.295375 -0.267027 -0.262051 -0.256845 -0.222946 -0.208397 -0.202024 -0.175032 -0.164304 -0.072390 -0.032482 0.045601 0.047549 0.069483 0.073285 0.087517 0.089451 0.098292 0.106861 0.111151 0.115617 0.123065 0.127966 0.135066 0.144430 0.146264 0.151359 0.159088 0.164444 0.173808 0.174856 0.187988 0.190429 0.202017 0.208481 0.216198 0.220036 0.223057 0.236524 0.247482 0.254969 0.259810 0.278753 0.287375 0.296972 0.302176 0.315476 0.319320 0.325501 0.336731 0.343485 0.350680 0.365876 0.371512 0.378517 0.386036 0.390458 0.409426 0.422096 0.432016 0.442413 0.448749 0.457636 0.465492 0.470775 0.484843 0.491652 0.507023 0.526260 0.538503 0.559783 0.570337 0.579972 0.600275 0.613772 0.632656 0.652833 0.681114 0.692993 0.702724 0.725464 0.739980 0.794552 0.809420 0.849482 0.860479 0.872942 0.890302 0.894685 0.924316 0.939723 0.943958 0.972132 0.978215 0.979111 1.010164 1.026123 1.033197 1.052197 1.067424 1.096047 1.102885 1.107384 1.114628 1.132306 1.137301 1.167373 1.197793 1.236989 1.263635 1.307115 1.344725 1.370108 1.483912 1.492235 1.502614 1.579132 1.691542 22.310926 22.468586 22.533645 22.544129 22.595507 22.614261 22.618003 22.645344 22.746064 31.407731 31.441939 31.518404 31.545384 31.601457 41.515404 29.118297 22.048598 22.046897 22.046897 22.046717 22.050650 15.956186 15.954360 15.958612 15.957583 15.958514 15.955620 15.957115 15.953534 15.955988 2.313397 1.969175 1.955259 1.981242 1.855598 1.736901 1.533817 1.838067 1.652599 1.793627 1.552794 1.647560 1.676356 1.515222 1.438600 1.345984 1.477409 1.337479 1.533436 1.243204 1.230049 1.548528 1.265111 1.174913 1.259795 1.353834 1.485983 1.195874 1.222266 1.348997 1.368047 1.311951 1.357939 1.921239 1.777264 1.525458 1.855936 1.989551 1.812238 2.126742 1.839170 1.738354 1.804846 2.015609 1.470715 1.575729 1.586947 1.143583 1.783402 1.502404 1.225990 1.439243 1.548981 1.505489 1.353447 1.259802 1.495284 1.429829 1.617867 1.159337 1.567711 1.493309 1.470875 1.722412 1.477826 1.172217 1.503647 2.146260 1.961153 1.228274 1.337735 1.537778 1.782494 1.400531 1.336576 1.438218 1.903034 2.165552 2.020796 1.560194 1.817649 1.534905 2.033047 1.955783 2.040373 2.210442 2.396386 1.832794 1.700490 2.175817 2.213908 1.817448 2.420319 2.052365 2.148984 2.002170 1.953453 2.121353 1.785475 2.191571 2.000584 2.523567 2.161027 2.149972 3.386540 2.410002 2.031560 1.988709 2.111497 2.126383 2.140703 2.267722 2.216171 2.375588 2.536179 2.488740 2.792212 2.841944 2.819197 2.849963 2.897663 2.835404 2.915689 2.909203 2.857701 3.008680 2.838631 2.892879 2.753668 2.784448 2.707165 2.773144 2.814912 2.720633 2.718871 2.691236 2.736818 2.818882 2.767307 2.724519 2.821613 2.747442 3.358478 3.322106 2.895686 2.833220 4.198614 3.850520 4.329422 5.182886 57.412589 57.406437 57.410786 57.409079 57.377504 57.402902 57.387462 57.389128 57.389862 80.082801 80.070541 80.075874 80.069355 80.049542 105.847540 6.966683561372D+02 PT1731.100S 2017-11-22T23:48:26.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O N N N N N C C C C C C C C C H H H H H H H H H H H H H H H -0.233246 -0.161510 -0.127410 -0.043465 -0.344682 -0.544475 -0.353594 -0.341779 -0.323474 -0.313643 0.226272 -0.422744 0.368138 -0.131512 -0.832490 0.222602 0.268739 0.197114 0.228480 0.201027 0.221829 0.219442 0.198861 0.226909 0.234553 0.273173 0.230332 0.298602 0.275764 0.282187 0.00000 -14.01217 -9.97420 -9.96092 -9.95058 -9.94467 -9.94304 -9.93916 -9.92481 -9.92310 -9.90975 -0.94060 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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 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 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 1.13243 0.85934 0.95055 0.90165 1.15828 0.99005 1.25154 0.39721 0.19000 0.41461 1.15912 0.83116 0.81067 0.71787 0.94616 0.98019 1.16128 0.09542 0.12301 0.34785 1.15994 0.83006 0.89959 0.79416 0.91250 1.04453 0.89877 0.09685 0.25137 0.28270 1.15998 0.83003 0.90490 0.79240 0.86800 1.08146 0.89666 0.02247 0.26924 0.29874 1.15924 0.83111 0.82850 0.74904 0.89839 1.11683 1.04424 0.10374 0.32461 0.29319 1.15928 0.83126 0.83626 0.74094 1.04115 1.10037 0.92284 0.37489 0.35883 0.19098 1.17428 0.81422 0.73344 0.62217 0.87400 0.82484 0.95235 0.05713 0.10740 0.20431 1.17429 0.81423 0.73375 0.61786 0.88253 0.86798 0.89527 0.06753 0.12825 0.16763 1.17441 0.81416 0.74549 0.60982 0.87027 0.84890 0.86711 0.10635 0.13282 0.14095 1.17441 0.81417 0.74487 0.60538 0.85116 0.78394 0.95208 0.09601 0.09462 0.18120 1.17437 0.81417 0.77407 0.24734 0.85278 0.89050 0.81768 -0.04294 0.04458 0.17583 1.17431 0.81404 0.74715 0.53381 0.91586 0.90998 0.81208 0.06739 0.21581 0.25200 1.17440 0.81401 0.75904 0.35736 0.91830 0.88273 0.77666 -0.08810 -0.13456 0.16862 1.17435 0.81401 0.76670 0.34969 0.84383 0.88660 0.83474 -0.03310 0.15164 0.21714 1.17419 0.81432 0.72306 0.72919 0.91833 0.88535 0.92884 0.22652 0.18982 0.22394 0.51120 0.27227 0.50254 0.21063 0.51616 0.28417 0.51029 0.26489 0.51210 0.29096 0.51519 0.26413 0.51531 0.26625 0.51181 0.29646 0.51590 0.26049 0.50749 0.25976 0.50581 0.24847 0.51061 0.26309 0.49334 0.19343 0.49889 0.21808 0.50253 0.19936 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 N N N C C C C C C C C C H H H H H H H H H H H H H H H -0.245663 -0.172723 -0.170454 -0.123885 -0.348880 -0.556808 -0.364145 -0.349307 -0.310274 -0.297846 0.251621 -0.442418 0.371546 -0.005614 -0.813560 0.216525 0.286838 0.199672 0.224814 0.196945 0.220688 0.218441 0.191735 0.223612 0.232754 0.245723 0.226298 0.313230 0.283028 0.298107 0.00000 2.98621629e-01 1.70449734e+00 8.89282248e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7590 4.3324 2.2603 4.9452 -94.9600 -86.4082 -89.4293 6.9199 7.2693 0.0924 -4.6942 3.8576 0.8366 6.9199 7.2693 0.0924 77.3259 10.0543 47.7893 -16.0286 26.6193 26.2521 -2.0644 -3.4000 20.1152 -6.9416 -5285.9528 -771.3928 -263.2027 127.6864 212.5531 -26.1505 -96.4205 84.5249 -98.6591 -811.1239 -782.6120 -173.2725 2.6979 18.5006 -25.9697 0 -699.945536 5.395E-9 1.107E-4 -3.4900216,2.8680549,0.6219667,5.1447739,5.4045171,0.0687194 C01 [X(C9H15N5O1)] 0.2986216 1.7044973 0.8892822 @ -0.000064948 -0.000101005 -0.000003439 0.000035031 -0.000049316 0.000013755 -0.000340770 -0.000043352 0.000074369 0.000285294 -0.000108859 -0.000009778 -0.000106417 0.000160542 -0.000406619 0.000159924 0.000012961 0.000484197 -0.000038260 0.000152370 0.000105912 -0.000100582 -0.000093768 0.000051149 0.000081819 0.000044856 -0.000024390 0.000187417 0.000092176 -0.000040540 -0.000052962 0.000151502 -0.000205962 0.000023854 -0.000023319 -0.000055748 -0.000123341 -0.000097941 0.000027199 0.000037503 0.000119772 0.000267271 0.000088964 0.000081408 0.000019487 0.000027930 -0.000031475 -0.000020428 0.000013500 -0.000063688 -0.000035321 0.000029403 0.000045640 -0.000013423 0.000006322 0.000021634 -0.000006628 -0.000018448 -0.000005558 0.000020896 -0.000011131 -0.000004709 0.000012048 -0.000016638 -0.000019206 0.000001617 -0.000049161 -0.000020921 0.000008332 0.000045872 -0.000039433 0.000061304 -0.000049621 -0.000030705 -0.000066479 -0.000034258 0.000039510 0.000017007 -0.000002368 -0.000015352 -0.000020668 0.000012307 -0.000121263 -0.000005321 0.000017519 0.000022363 -0.000162717 -0.000043753 -0.000074863 -0.000087083 194.1291999999999 AuxInfo=1/0/N:15,7,8,9,10,12,13,11,14,6,5,3,4,2,1/E:(2,3)(4,5)/CRV:6.3,7.3,8.3,9.3,12.2,13.2/rA:30ONN2N2NNCCCCC3C3C3C3CHHHHHHHHHHHHHHH/rB:;;s3;;s5;s2;s2;s1s7;s1s8;s2s3;s11;s12;s4s5s13;s13;s7;s7;s8;s8;s9;s9;s10;s10;s12;s15;s15;s15;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000216109 EM64L-G09RevD.01 22-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C9H15N5O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 194.1291999999999 0 1 AuxInfo=1/0/N:15,7,8,9,10,12,13,11,14,6,5,3,4,2,1/E:(2,3)(4,5)/CRV:6.3,7.3,8.3,9.3,12.2,13.2/rA:30ONN2N2NNCCCCC3C3C3C3CHHHHHHHHHHHHHHH/rB:;;s3;;s5;s2;s2;s1s7;s1s8;s2s3;s11;s12;s4s5s13;s13;s7;s7;s8;s8;s9;s9;s10;s10;s12;s15;s15;s15;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26847.inp" -scrdir="/scratch/" chk=000216109-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 000216109 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 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 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| 0.000474 0.000125 0.114692 0.031482 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.182746e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 998.0609526758 180 420 180 56 56 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 0 194.1291999999999 AuxInfo=1/0/N:15,7,8,9,10,12,13,11,14,6,5,3,4,2,1/E:(2,3)(4,5)/CRV:6.3,7.3,8.3,9.3,12.2,13.2/rA:30ONN2N2NNCCCCC3C3C3C3CHHHHHHHHHHHHHHH/rB:;;s3;;s5;s2;s2;s1s7;s1s8;s2s3;s11;s12;s4s5s13;s13;s7;s7;s8;s8;s9;s9;s10;s10;s12;s15;s15;s15;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.884581 0.000000 5.009980 2.355042 0.000000 6.358301 3.616927 1.363876 0.000000 8.413386 5.555259 3.617497 2.339826 0.000000 9.376762 6.492763 4.727600 3.517944 1.423304 0.000000 2.487047 1.482893 2.745178 4.102734 6.327403 7.341061 0.000000 2.489765 1.474480 3.738604 4.893667 6.574505 7.350678 2.477123 0.000000 1.477536 2.471381 4.075358 5.426115 7.624269 8.706849 1.535265 2.887138 0.000000 1.467588 2.471763 4.789210 6.038118 7.835020 8.724962 2.884377 1.543763 2.405034 0.000000 4.275269 1.396899 1.384301 2.377351 4.165546 5.112111 2.493584 2.529152 3.704541 3.735995 0.000000 5.220912 2.493618 2.448725 2.794590 3.742771 4.467840 3.835041 3.015900 4.914123 4.333784 1.433319 0.000000 6.566127 3.753606 2.839027 2.460448 2.513888 3.146855 4.942608 4.411767 6.118892 5.721534 2.453618 1.400905 0.000000 7.016530 4.148259 2.378824 1.372026 1.417380 2.475129 4.998513 5.161802 6.289876 6.426632 2.754274 2.410952 1.436367 0.000000 7.709122 5.032993 4.348271 3.845544 3.025417 3.151094 6.335564 5.405981 7.422409 6.680953 3.852468 2.541641 1.512790 2.581439 0.000000 2.776998 2.131813 3.259614 4.534404 6.725240 7.599060 1.111742 2.797292 2.173780 3.333568 3.047550 4.309969 5.388939 5.424802 6.770090 0.000000 3.448816 2.103041 2.243117 3.517121 5.836964 6.948810 1.101237 3.403207 2.195371 3.861331 2.565965 3.996836 4.866125 4.619231 6.339418 1.791579 0.000000 3.423214 2.133483 4.052181 5.007576 6.352144 7.038309 3.428789 1.102174 3.858667 2.162447 2.689149 2.617829 3.978570 4.984351 4.722490 3.814970 4.221347 0.000000 2.787529 2.132301 4.194279 5.314903 6.976286 7.608744 2.808483 1.112851 3.348821 2.179323 3.082539 3.541182 4.867725 5.588011 5.836662 2.672055 3.797961 1.792391 0.000000 2.124193 2.773854 4.148457 5.422930 7.540609 8.720650 2.181644 3.292023 1.111319 2.670239 3.822527 4.951577 6.088735 6.251262 7.343589 3.096166 2.506640 4.060949 4.022788 0.000000 2.064025 3.432036 4.753517 6.079126 8.360766 9.454470 2.186992 3.871885 1.102056 3.329799 4.598345 5.888803 7.040874 7.073983 8.398876 2.474521 2.598854 4.895428 4.144690 1.809450 0.000000 2.060384 3.428928 5.775270 6.990203 8.679773 9.474588 3.869125 2.191298 3.335723 1.102785 4.635973 5.042859 6.436645 7.273735 7.248662 4.127525 4.897834 2.545316 2.472105 3.657469 4.113042 0.000000 2.121441 2.772652 4.862282 6.044006 7.754114 8.735171 3.293045 2.181842 2.673903 1.112302 3.850842 4.360142 5.676984 6.387973 6.572993 4.013287 4.071241 2.461722 3.095886 2.454791 3.656270 1.810515 0.000000 5.126309 2.785584 3.442704 3.888067 4.649829 5.223640 4.254719 2.744188 5.121204 4.004246 2.210734 1.093978 2.150741 3.408202 2.733076 4.701635 4.646530 1.989710 3.274344 5.164607 6.159717 4.522236 4.030414 0.000000 8.350255 5.657167 4.916694 4.319169 3.227502 2.866588 6.920127 5.970051 8.108317 7.348504 4.479106 3.211203 2.184012 3.024953 1.106083 7.203964 6.944481 5.309231 6.220045 8.145631 9.048783 7.852728 7.369403 3.375656 0.000000 8.428113 5.744668 4.799228 4.098328 2.826104 2.996547 6.986907 6.241326 8.030572 7.421551 4.510119 3.327677 2.161084 2.796210 1.105935 7.518078 6.863161 5.573202 6.773912 7.828070 8.997660 8.045981 7.184406 3.612429 1.781615 0.000000 7.479688 5.036052 4.850135 4.607710 4.086269 4.247127 6.450234 5.130752 7.380104 6.305399 4.069739 2.651978 2.167201 3.476558 1.103852 6.918027 6.612564 4.279067 5.602255 7.274698 8.415760 6.750603 6.153359 2.392127 1.785529 1.792119 0.000000 8.702770 5.914389 3.735133 2.374605 1.026713 2.048772 6.475310 7.079723 7.767916 8.274191 4.576618 4.437166 3.360233 2.032691 4.028812 6.871677 5.829643 6.986142 7.487158 7.664986 8.404791 9.186492 8.184155 5.426391 4.247783 3.774975 5.067514 0.000000 9.224393 6.372306 4.726385 3.640214 2.083260 1.027770 7.187863 7.160794 8.622110 8.609681 5.051574 4.447574 3.272155 2.717456 3.380307 7.299576 6.869485 6.895890 7.270495 8.766127 9.337699 9.309604 8.749876 5.173465 2.863593 3.536980 4.426344 2.647927 0.000000 9.830102 6.959858 5.383461 4.241517 2.058017 1.021512 7.944436 7.692673 9.247852 9.049507 5.584854 4.719438 3.335109 3.023099 2.862740 8.258251 7.623127 7.242236 7.996565 9.204528 10.064886 9.743142 8.997000 5.318524 2.505504 2.507239 3.890631 2.802046 1.727044 0.000000 C9H15N5O 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 0 194.1291999999999 AuxInfo=1/0/N:15,7,8,9,10,12,13,11,14,6,5,3,4,2,1/E:(2,3)(4,5)/CRV:6.3,7.3,8.3,9.3,12.2,13.2/rA:30ONN2N2NNCCCCC3C3C3C3CHHHHHHHHHHHHHHH/rB:;;s3;;s5;s2;s2;s1s7;s1s8;s2s3;s11;s12;s4s5s13;s13;s7;s7;s8;s8;s9;s9;s10;s10;s12;s15;s15;s15;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.7046694 0.2733411 0.2419372 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= 7260 NPrTT= 36945 LenC2= 6560 LenP2D= 21877. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 1.37D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 176 176 176 176 176 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -699.764851727374 -699.830557994664 -0.065706267290 -699.923465181591 -0.092907186927 -699.912377599617 0.011087581973 -699.940422923392 -0.028045323774 -699.945482162878 -0.005059239486 -699.945610920749 -0.000128757871 -699.945639594631 -0.000028673882 -699.945643007843 -0.000003413211 -699.945563029421 0.000079978422 -699.945563257006 -0.000000227585 -699.945563212209 0.000000044798 -699.945563350495 -0.000000138287 -699.945563365452 -0.000000014957 -699.945563366427 -0.000000000974 -699.945563366531 -0.000000000105 -699.945563366550 -0.000000000018 -699.945563367 17 6.966681851141e+02 -3.628120978752e+03 1.233446277596e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=135773245. IVT= 118270 IEndB= 118270 NGot= 402653184 MDV= 269844720 LenX= 269844720 LenY= 269811879 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= 16290 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= 402652700 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=135663850. 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= 16290 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= 7.47D-15 1.08D-09 XBig12= 4.63D+02 1.66D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 7.47D-15 1.08D-09 XBig12= 1.66D+02 2.40D+00. 90 vectors produced by pass 2 Test12= 7.47D-15 1.08D-09 XBig12= 4.45D-01 5.96D-02. 90 vectors produced by pass 3 Test12= 7.47D-15 1.08D-09 XBig12= 2.21D-04 1.44D-03. 54 vectors produced by pass 4 Test12= 7.47D-15 1.08D-09 XBig12= 2.34D-08 1.56D-05. 6 vectors produced by pass 5 Test12= 7.47D-15 1.08D-09 XBig12= 3.41D-12 1.58D-07. 2 vectors produced by pass 6 Test12= 7.47D-15 1.08D-09 XBig12= 7.63D-16 1.96D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 422 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 146.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 221.550 2.324 132.644 -3.226 1.610 85.649 379.775 2.881 270.326 -16.666 6.434 141.612 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1404.600S 2017-11-22T23:54:24.000+01:00 -18.76501 -14.02847 -14.02788 -14.01856 -14.01327 -14.01218 -9.97420 -9.96092 -9.95058 -9.94467 -9.94304 -9.93916 -9.92481 -9.92310 -9.90974 -0.94061 -0.93041 -0.89468 -0.86479 -0.76403 -0.75019 -0.71211 -0.69757 -0.65628 -0.63732 -0.60584 -0.57740 -0.56333 -0.51767 -0.48818 -0.48104 -0.47849 -0.46012 -0.44066 -0.43120 -0.42495 -0.41064 -0.40372 -0.39453 -0.38670 -0.38266 -0.36478 -0.36081 -0.35744 -0.34676 -0.32795 -0.32220 -0.29538 -0.26703 -0.26205 -0.25684 -0.22295 -0.20840 -0.20203 -0.17503 -0.16430 -0.07239 -0.03249 0.04560 0.04755 0.06948 0.07329 0.08753 0.08945 0.09829 0.10687 0.11116 0.11562 0.12306 0.12796 0.13507 0.14442 0.14626 0.15136 0.15910 0.16444 0.17381 0.17486 0.18799 0.19044 0.20202 0.20850 0.21620 0.22004 0.22307 0.23653 0.24750 0.25497 0.25984 0.27880 0.28738 0.29697 0.30219 0.31547 0.31933 0.32551 0.33674 0.34349 0.35068 0.36586 0.37154 0.37853 0.38603 0.39049 0.40944 0.42208 0.43199 0.44243 0.44876 0.45765 0.46550 0.47080 0.48481 0.49163 0.50704 0.52626 0.53850 0.55978 0.57034 0.57997 0.60024 0.61377 0.63258 0.65282 0.68111 0.69299 0.70269 0.72546 0.73995 0.79454 0.80942 0.84947 0.86048 0.87294 0.89028 0.89467 0.92431 0.93972 0.94396 0.97214 0.97822 0.97911 1.01017 1.02612 1.03321 1.05220 1.06744 1.09606 1.10288 1.10739 1.11464 1.13231 1.13731 1.16738 1.19780 1.23698 1.26363 1.30713 1.34474 1.37013 1.48391 1.49226 1.50262 1.57912 1.69155 22.31093 22.46859 22.53365 22.54413 22.59551 22.61426 22.61800 22.64534 22.74606 31.40773 31.44194 31.51840 31.54538 31.60146 41.51539 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 N N N C C C C C C C C C H H H H H H H H H H H H H H H -0.245700 -0.172973 -0.170504 -0.123900 -0.348865 -0.556808 -0.364075 -0.348962 -0.310186 -0.297944 0.251749 -0.442482 0.371545 -0.005644 -0.813533 0.216527 0.286819 0.199638 0.224737 0.196923 0.220660 0.218454 0.191750 0.223600 0.232768 0.245722 0.226291 0.313230 0.283038 0.298124 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 O N N N N N C C C C C C C C C -0.245700 -0.172973 -0.170504 -0.123900 -0.035635 0.024354 0.139271 0.075413 0.107397 0.112260 0.251749 -0.218882 0.371545 -0.005644 -0.108752 0.00000 3.00085534e-01 1.89641193e+00 3.13766180e-01 2.21550261e+02 2.32401152e+00 1.32643897e+02 -3.22649593e+00 1.60951233e+00 8.56491271e+01 -5.3922 -0.0006 -0.0003 0.0003 7.4390 10.3740 33.1792 36.4257 72.4723 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 32.5238 36.2983 72.4564 117.7544 141.6812 179.4101 195.0416 209.7412 233.2708 247.0494 276.0180 285.0369 338.8178 379.4715 412.6183 423.9737 429.1679 455.2345 474.4230 515.1997 527.9763 578.1727 588.3358 626.1136 683.3920 730.3363 739.8463 785.9051 801.2954 832.2030 860.7172 872.8488 910.1752 941.0682 1003.2301 1018.6525 1033.7654 1043.2730 1051.1258 1076.7041 1102.5585 1122.0463 1145.0156 1175.7304 1191.2099 1200.0130 1207.8519 1240.3548 1253.8315 1277.2714 1290.8584 1294.8073 1327.8302 1340.7745 1360.2106 1368.8021 1371.7344 1395.7822 1431.1541 1445.4002 1451.0547 1453.1637 1456.5246 1462.1168 1466.6107 1486.8009 1530.6285 1595.3938 1658.0664 2932.4401 2945.6906 2950.0611 2962.3943 2975.5935 3057.1106 3078.7415 3079.4816 3082.4628 3087.4993 3089.2790 3145.8647 3417.4506 3475.4961 3581.5936 4.9810 3.1054 4.2901 4.2495 3.7389 2.7680 1.1994 2.3921 2.4215 3.0207 3.0815 3.3315 2.2299 1.9119 1.8811 5.1916 4.9446 2.7071 3.0780 4.1432 1.7019 3.3560 2.9576 3.4487 3.7739 3.6388 3.8930 2.2971 3.2677 1.6992 1.5718 3.5776 2.3502 3.5160 1.7789 2.2855 2.2114 1.5457 2.0439 3.9419 2.2189 4.1485 3.2885 3.4343 1.2498 5.1650 1.6819 1.3564 1.3841 1.3200 1.8818 1.8332 1.2991 1.3442 1.4411 2.7231 1.4584 1.2399 2.0949 1.0854 1.1232 1.1011 1.1640 1.2237 1.1086 1.7088 3.1452 5.7118 1.0697 1.0706 1.0701 1.0663 1.0666 1.0364 1.0972 1.0956 1.0914 1.0995 1.0917 1.0981 1.0908 1.0456 1.0752 1.0988 0.0031 0.0024 0.0133 0.0347 0.0442 0.0525 0.0269 0.0620 0.0776 0.1086 0.1383 0.1595 0.1508 0.1622 0.1887 0.5498 0.5366 0.3305 0.4082 0.6480 0.2795 0.6610 0.6032 0.7965 1.0384 1.1435 1.2555 0.8359 1.2362 0.6933 0.6861 1.6059 1.1471 1.8346 1.0549 1.3973 1.3924 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