Gaussian 09 GINC-KIMIK2099 CBGUSER 000156362 EM64L-G09RevD.01 30-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 190.13719999999995 0 1 AuxInfo=1/0/N:15,14,13,12,8,7,6,11,9,5,10,3,4,2,1/CRV:1.3,2.3,3.3,4.3,8.3,9.3,11.3,15.1/rA:28O1NNNCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s2;s3s5;s2;s3s7;s2;s1s4s5;s4s9;s9;s11;s12;s13s14;s5;s6;s6;s7;s7;s8;s8;s3;s4;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28324.inp" -scrdir="/scratch/" chk=000156362.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000156362 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 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 11 12 12 13 13 14 14 15 10 5 7 9 6 8 23 10 11 24 6 10 16 17 18 8 19 20 21 22 11 12 13 14 25 15 26 15 27 28 1.2321 1.4716 1.4667 1.3991 1.4607 1.4589 1.02 1.3749 1.4002 1.016 1.5353 1.5253 1.0995 1.0981 1.0966 1.5261 1.096 1.0974 1.0956 1.0973 1.4054 1.4069 1.401 1.3999 1.0866 1.3894 1.0871 1.3893 1.0864 1.0856 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 7 6 6 8 10 10 11 2 2 2 6 6 10 3 3 3 5 5 17 2 2 2 8 8 19 3 3 3 7 7 21 2 2 11 1 1 4 4 4 9 9 9 14 11 11 15 12 12 15 13 13 14 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 7 9 9 8 23 23 11 24 24 6 10 16 10 16 16 5 17 18 17 18 18 8 19 20 19 20 20 7 21 22 21 22 22 11 12 12 4 5 5 9 13 13 14 25 25 15 26 26 15 27 27 14 28 28 117.2762 116.6083 119.7736 109.5392 109.1772 109.2194 123.0111 118.6839 118.2871 111.0526 112.4738 108.2918 109.2225 109.0087 106.6403 111.7692 109.6697 108.4098 110.872 109.9003 106.029 111.5381 111.0777 109.4968 106.4119 110.0673 108.1586 111.2922 109.1791 109.8231 109.493 110.3832 106.5476 119.6545 123.7658 116.5357 121.8214 122.204 115.7619 119.6606 118.2423 122.072 121.7306 121.4812 116.7866 119.8993 120.7778 119.3224 120.258 119.7826 119.9588 119.4969 120.2592 120.2438 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 7 7 7 9 9 9 5 5 5 9 9 9 5 5 7 7 8 8 8 23 23 23 6 6 6 23 23 23 11 11 24 24 10 10 24 24 2 2 2 10 10 10 16 16 16 2 2 6 6 16 16 2 2 2 19 19 19 20 20 20 2 2 12 12 2 2 11 11 4 4 9 9 9 9 25 25 11 11 26 26 12 12 27 27 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 5 5 5 5 5 5 7 7 7 7 7 7 9 9 9 9 6 6 6 6 6 6 8 8 8 8 8 8 10 10 10 10 11 11 11 11 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 6 10 16 6 10 16 8 19 20 8 19 20 11 12 11 12 5 17 18 5 17 18 7 21 22 7 21 22 1 5 1 5 9 13 9 13 3 17 18 3 17 18 3 17 18 1 4 1 4 1 4 3 21 22 3 21 22 3 21 22 4 13 4 13 14 25 14 25 15 26 15 26 15 27 15 27 14 28 14 28 13 28 13 28 43.2591 166.0117 -76.3987 -164.7137 -41.9611 75.6285 -44.1023 -162.6342 77.9746 164.7893 46.2574 -73.1338 26.697 -155.8026 177.992 -4.5076 60.891 -62.487 -177.8295 -58.6635 177.9584 62.6159 -61.3286 177.6913 61.2086 58.2001 -62.7801 -179.2627 175.0841 -10.1053 -3.3475 171.4631 -7.0578 174.7267 171.3797 -6.8358 -50.7969 71.8983 -171.2094 -175.4077 -52.7124 64.1798 68.4323 -168.8725 -51.9803 -151.6386 33.5726 -27.863 157.3483 89.7976 -84.9911 52.1003 172.8963 -70.1135 173.3858 -65.8182 51.172 -69.6471 51.1489 168.1391 -1.2397 176.9051 -178.9172 -0.7723 -177.5454 2.9145 0.0267 -179.5135 179.1606 -1.0987 0.9905 -179.2688 0.5054 -179.7758 -179.9339 -0.2151 -0.428 179.6422 179.8274 -0.1023 -0.2992 179.6305 179.9825 -0.0878 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 168 168 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 28 28 28 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 34807 LenC2= 6383 LenP2D= 22017. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 5.81D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00239 0.00652 0.00680 0.01040 0.01350 0.01811 0.01876 0.01941 0.01972 0.02047 0.02095 0.02147 0.02165 0.02189 0.02231 0.02603 0.02695 0.03106 0.04043 0.04421 0.04543 0.05387 0.05578 0.05900 0.06082 0.06355 0.07958 0.08985 0.09317 0.09465 0.09613 0.11634 0.12340 0.15616 0.15975 0.15998 0.16012 0.16028 0.16745 0.16812 0.18819 0.21874 0.22413 0.22619 0.23156 0.23505 0.24932 0.25860 0.27204 0.28684 0.29742 0.30085 0.33319 0.33837 0.33918 0.33987 0.34069 0.34169 0.34251 0.34445 0.35195 0.35241 0.35318 0.35472 0.36049 0.36761 0.40540 0.41694 0.43803 0.44312 0.44702 0.44999 0.45630 0.47169 0.47229 0.48237 0.49809 0.85618 RFO step: Lambda=-1.38535154D-07. 1 2 0.00116858 0.00000083 0.00000064 0.00000043 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 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 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 2.39327 2.81861 2.79901 2.67302 2.78152 2.78833 1.94464 2.61509 2.68344 1.93577 2.94889 2.90694 2.11854 2.09007 2.08045 2.92619 2.08742 2.11148 2.08790 2.09198 2.70402 2.68531 2.66206 2.67095 2.06542 2.67045 2.07334 2.66767 2.06993 2.06799 2.01315 2.05666 2.06504 1.93644 1.97106 1.97201 2.17774 2.02487 2.07711 1.93411 1.95992 1.92125 1.90091 1.87807 1.86658 1.97451 1.89255 1.93068 1.89103 1.89565 1.87659 1.94618 1.89522 1.92977 1.89480 1.91607 1.88013 1.98358 1.91375 1.87956 1.90619 1.89735 1.88055 2.06464 2.16506 2.05267 2.13089 2.12872 2.02324 2.06086 2.10578 2.11629 2.11127 2.09985 2.07206 2.10012 2.08331 2.09975 2.10606 2.08092 2.09617 2.07957 2.09650 2.10708 0.84653 2.97675 -1.22891 -2.86169 -0.73147 1.34605 -0.83820 -2.92517 1.29879 2.87287 0.78590 -1.27332 0.54518 -2.64078 3.10313 -0.08283 0.96057 -1.13754 3.09181 -1.27395 2.91112 0.85728 -0.95062 -3.08937 1.15219 1.28340 -0.85536 -2.89699 -3.07192 0.04223 -0.02086 3.09329 -0.26206 2.90301 2.97257 -0.14555 -0.90216 1.19682 -3.05286 -3.06650 -0.96752 1.06598 1.19917 -2.98504 -0.95153 -2.73618 0.43281 -0.58720 2.58180 1.43770 -1.67649 0.88183 3.02475 -1.21092 2.96905 -1.17122 0.87629 -1.26301 0.87990 2.92742 -0.04095 3.07702 -3.14105 -0.02308 -3.06753 0.07668 0.02997 -3.10900 3.11875 -0.02090 0.00139 -3.13827 -0.01545 3.13525 3.12357 -0.00892 0.01396 -3.13712 -3.12959 0.00252 -0.00706 -3.13911 3.12535 -0.00669 0.00015 -0.00003 0.00000 -0.00003 0.00007 0.00009 0.00003 -0.00007 -0.00001 0.00001 -0.00003 -0.00003 0.00000 -0.00001 -0.00001 -0.00004 0.00000 0.00000 -0.00001 -0.00001 0.00003 0.00001 -0.00003 -0.00001 -0.00001 -0.00001 -0.00001 -0.00003 0.00000 -0.00001 -0.00002 0.00002 0.00000 -0.00003 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00004 -0.00002 0.00000 -0.00002 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00003 0.00000 -0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00003 -0.00002 -0.00001 -0.00001 0.00002 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00023 -0.00027 -0.00004 -0.00019 0.00028 0.00025 0.00012 -0.00024 -0.00002 0.00005 0.00006 0.00003 0.00010 0.00002 -0.00004 0.00000 -0.00002 0.00007 -0.00002 0.00002 0.00008 0.00009 -0.00009 -0.00007 0.00000 -0.00002 0.00005 0.00002 0.00003 -0.00003 -0.00018 0.00044 0.00028 -0.00024 -0.00017 -0.00010 0.00016 -0.00014 0.00001 0.00008 0.00011 0.00002 -0.00001 -0.00011 -0.00011 0.00009 -0.00025 -0.00002 0.00009 -0.00018 0.00029 0.00017 0.00006 0.00003 -0.00017 -0.00003 -0.00007 0.00017 -0.00008 -0.00025 -0.00005 -0.00002 0.00024 0.00011 0.00002 -0.00013 -0.00012 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-0.00006 0.00004 0.00003 0.00065 0.00067 0.00081 0.00208 0.00209 0.00223 -0.00023 -0.00017 -0.00013 -0.00177 -0.00171 -0.00167 -0.00105 -0.00083 0.00021 0.00042 -0.00022 -0.00021 -0.00047 0.00060 0.00060 0.00034 0.00053 0.00072 0.00069 -0.00032 -0.00014 -0.00016 0.00043 0.00052 0.00072 0.00081 0.00061 0.00034 0.00032 0.00006 -0.00061 -0.00080 -0.00035 -0.00084 -0.00103 -0.00058 -0.00051 -0.00070 -0.00025 -0.00175 -0.00184 -0.00158 -0.00167 -0.00203 -0.00212 -0.00019 -0.00045 -0.00016 -0.00006 -0.00032 -0.00003 -0.00022 -0.00048 -0.00019 -0.00026 0.00001 -0.00046 -0.00019 -0.00002 0.00019 0.00020 0.00041 0.00032 0.00019 0.00004 -0.00009 -0.00005 -0.00001 -0.00026 -0.00022 0.00011 0.00008 0.00024 0.00021 -0.00011 -0.00008 -0.00015 -0.00012 2.39355 2.81834 2.79891 2.67278 2.78184 2.78874 1.94476 2.61484 2.68346 1.93581 2.94885 2.90681 2.11859 2.09005 2.08043 2.92611 2.08741 2.11149 2.08786 2.09196 2.70411 2.68539 2.66198 2.67090 2.06540 2.67045 2.07334 2.66761 2.06995 2.06797 2.01286 2.05736 2.06539 1.93623 1.97072 1.97174 2.17792 2.02465 2.07718 1.93422 1.96013 1.92141 1.90075 1.87780 1.86650 1.97443 1.89236 1.93057 1.89117 1.89556 1.87694 1.94632 1.89536 1.92970 1.89461 1.91612 1.88007 1.98378 1.91350 1.87936 1.90608 1.89749 1.88077 2.06470 2.16514 2.05255 2.13083 2.12852 2.02350 2.06076 2.10582 2.11637 2.11127 2.09977 2.07214 2.10013 2.08321 2.09984 2.10615 2.08089 2.09612 2.07951 2.09653 2.10710 0.84718 2.97742 -1.22811 -2.85961 -0.72938 1.34828 -0.83843 -2.92534 1.29866 2.87110 0.78419 -1.27499 0.54413 -2.64162 3.10334 -0.08241 0.96036 -1.13775 3.09134 -1.27335 2.91172 0.85763 -0.95008 -3.08866 1.15288 1.28307 -0.85550 -2.89715 -3.07149 0.04275 -0.02014 3.09410 -0.26145 2.90335 2.97289 -0.14549 -0.90277 1.19602 -3.05321 -3.06734 -0.96855 1.06540 1.19866 -2.98574 -0.95179 -2.73793 0.43097 -0.58879 2.58012 1.43567 -1.67861 0.88164 3.02430 -1.21108 2.96899 -1.17154 0.87626 -1.26323 0.87943 2.92723 -0.04120 3.07704 -3.14152 -0.02328 -3.06756 0.07687 0.03016 -3.10860 3.11907 -0.02072 0.00143 -3.13836 -0.01550 3.13524 3.12331 -0.00914 0.01407 -3.13704 -3.12935 0.00273 -0.00717 -3.13919 3.12520 -0.00681 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000154 0.000020 0.005405 0.001169 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.234586e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 11 12 12 13 13 14 14 15 10 5 7 9 6 8 23 10 11 24 6 10 16 17 18 8 19 20 21 22 11 12 13 14 25 15 26 15 27 28 1.2665 1.4915 1.4812 1.4145 1.4719 1.4755 1.0291 1.3838 1.42 1.0244 1.5605 1.5383 1.1211 1.106 1.1009 1.5485 1.1046 1.1173 1.1049 1.107 1.4309 1.421 1.4087 1.4134 1.093 1.4131 1.0972 1.4117 1.0954 1.0943 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 5 5 7 6 6 8 10 10 11 2 2 2 6 6 10 3 3 3 5 5 17 2 2 2 8 8 19 3 3 3 7 7 21 2 2 11 1 1 4 4 4 9 9 9 14 11 11 15 12 12 15 13 13 14 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 7 9 9 8 23 23 11 24 24 6 10 16 10 16 16 5 17 18 17 18 18 8 19 20 19 20 20 7 21 22 21 22 22 11 12 12 4 5 5 9 13 13 14 25 25 15 26 26 15 27 27 14 28 28 115.3453 117.8378 118.318 110.95 112.9335 112.9876 124.7753 116.0168 119.0097 110.8163 112.2949 110.0794 108.9143 107.6055 106.9474 113.131 108.435 110.6196 108.3481 108.6127 107.5205 111.5082 108.5878 110.5679 108.5642 109.7828 107.7235 113.6507 109.6497 107.6909 109.2168 108.71 107.7473 118.2954 124.0489 117.6092 122.0908 121.9668 115.923 118.0787 120.6525 121.2547 120.9667 120.3127 118.7205 120.3278 119.365 120.3071 120.6683 119.2282 120.1015 119.1508 120.1204 120.7266 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 7 7 7 9 9 9 5 5 5 9 9 9 5 5 7 7 8 8 8 23 23 23 6 6 6 23 23 23 11 11 24 24 10 10 24 24 2 2 2 10 10 10 16 16 16 2 2 6 6 16 16 2 2 2 19 19 19 20 20 20 2 2 12 12 2 2 11 11 4 4 9 9 9 9 25 25 11 11 26 26 12 12 27 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 5 5 5 5 5 5 7 7 7 7 7 7 9 9 9 9 6 6 6 6 6 6 8 8 8 8 8 8 10 10 10 10 11 11 11 11 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 6 10 16 6 10 16 8 19 20 8 19 20 11 12 11 12 5 17 18 5 17 18 7 21 22 7 21 22 1 5 1 5 9 13 9 13 3 17 18 3 17 18 3 17 18 1 4 1 4 1 4 3 21 22 3 21 22 3 21 22 4 13 4 13 14 25 14 25 15 26 15 26 15 27 15 27 14 28 14 28 13 28 13 48.5026 170.5553 -70.4116 -163.9627 -41.9101 77.1231 -48.0255 -167.6001 74.4152 164.6034 45.0288 -72.9559 31.2365 -151.3057 177.7962 -4.746 55.0368 -65.1763 177.1475 -72.992 166.7949 49.1187 -54.4663 -177.0081 66.0155 73.5332 -49.0086 -165.985 -176.0081 2.4195 -1.195 177.2327 -15.0148 166.3302 170.3156 -8.3394 -51.6897 68.5729 -174.916 -175.6976 -55.4349 61.0761 68.7074 -171.0299 -54.5189 -156.7718 24.7984 -33.6441 147.9261 82.3741 -96.0557 50.5252 173.3053 -69.3806 170.1138 -67.1061 50.208 -72.3654 50.4147 167.7288 -2.346 176.3005 -179.9691 -1.3226 -175.7568 4.3932 1.7171 -178.1329 178.6914 -1.1977 0.0796 -179.8096 -0.885 179.6364 178.9673 -0.5113 0.7997 -179.7439 -179.3122 0.1442 -0.4046 -179.8576 179.0695 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 190.13719999999995 AuxInfo=1/0/N:15,14,13,12,8,7,6,11,9,5,10,3,4,2,1/CRV:1.3,2.3,3.3,4.3,8.3,9.3,11.3,15.1/rA:28O1NNNCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s2;s3s5;s2;s3s7;s2;s1s4s5;s4s9;s9;s11;s12;s13s14;s5;s6;s6;s7;s7;s8;s8;s3;s4;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.600414 0.000000 4.227179 2.856692 0.000000 2.279180 2.790722 4.886711 0.000000 2.418191 1.471591 2.480771 2.457641 0.000000 2.781807 2.479113 1.460688 3.722454 1.535314 0.000000 4.822301 1.466663 2.464545 4.256619 2.508968 2.880317 0.000000 4.927041 2.474536 1.458865 5.028335 2.890725 2.384805 1.526055 0.000000 4.074613 1.399122 4.243769 2.425613 2.442840 3.754605 2.479238 3.771512 0.000000 1.232050 2.491646 3.802896 1.374906 1.525328 2.495170 3.832393 4.237715 2.849342 0.000000 3.562792 2.424583 5.092989 1.400226 2.816705 4.240970 3.766746 4.885181 1.405439 2.438991 0.000000 5.478482 2.474903 5.152848 3.682864 3.738080 4.951293 2.912820 4.386394 1.406932 4.252638 2.391967 0.000000 4.683097 3.720880 6.469439 2.404148 4.204542 5.640862 4.934538 6.169187 2.455405 3.687143 1.400981 2.778863 0.000000 6.267909 3.750859 6.513781 4.171541 4.867978 6.192025 4.312738 5.779502 2.451725 5.074038 2.771878 1.399920 2.400347 0.000000 5.939367 4.237705 7.078967 3.679699 5.057942 6.482551 5.153782 6.545102 2.839954 4.850967 2.415348 2.418691 1.389433 1.389319 0.000000 2.902216 2.095283 2.795371 2.891024 1.099525 2.160052 2.888492 3.389334 2.824236 2.120405 3.165226 3.974646 4.438087 5.041890 5.235462 0.000000 2.807785 2.844486 2.102184 3.853841 2.182726 1.098085 3.295769 2.649550 4.044709 2.689870 4.443225 5.242395 5.807310 6.441640 6.681275 3.073482 0.000000 2.635564 3.418832 2.085171 4.117701 2.169322 1.096624 3.879353 3.331457 4.589188 2.766922 4.871793 5.845480 6.242356 7.027853 7.198842 2.441612 1.753107 0.000000 5.602938 2.123311 3.374528 4.779764 3.425952 3.807565 1.095982 2.115451 2.708184 4.569300 4.068200 2.695544 5.053436 4.026943 5.037514 3.895648 4.004779 4.860174 0.000000 5.332978 2.104695 2.802113 4.714112 2.916122 3.402994 1.097397 2.163880 2.864472 4.326489 4.146418 3.084343 5.226363 4.421643 5.337345 2.876502 4.065308 4.236105 1.776263 0.000000 5.979787 3.410180 2.092529 6.068405 3.894170 3.337042 2.155200 1.095561 4.608470 5.299520 5.824320 4.991826 7.053877 6.379629 7.290155 4.227916 3.634253 4.157934 2.475490 2.436833 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2.903057 2.151675 2.839545 3.013605 1.121084 2.179497 2.873676 3.384267 2.919315 2.151407 3.305463 4.043491 4.581327 5.142002 5.374837 0.000000 2.911368 2.814909 2.102247 3.767955 2.178300 1.106019 3.311743 2.702725 4.032255 2.698397 4.413233 5.248102 5.785242 6.444097 6.680036 3.084206 0.000000 2.605883 3.448635 2.126012 4.106539 2.178027 1.100929 3.920650 3.390500 4.638719 2.747391 4.914645 5.900772 6.293882 7.092099 7.270149 2.450093 1.780018 0.000000 5.705918 2.111186 3.452858 4.743228 3.432151 3.862226 1.104614 2.169573 2.659945 4.604307 4.044390 2.633874 5.021068 3.974653 5.001367 3.884008 4.039319 4.917436 0.000000 5.362570 2.145970 2.900756 4.728613 2.909446 3.443569 1.117345 2.194859 2.890823 4.333045 4.193508 3.097487 5.272515 4.454874 5.390052 2.830563 4.093604 4.277938 1.794461 0.000000 6.091053 3.445461 2.119976 6.083733 3.917554 3.385522 2.178243 1.104870 4.640470 5.358537 5.875667 5.010178 7.104124 6.409602 7.341065 4.202349 3.710325 4.226086 2.541612 2.457934 0.000000 5.142705 2.822538 2.096522 5.118680 3.326403 2.700093 2.173254 1.107027 4.044671 4.456351 5.071100 4.680352 6.326851 6.018287 6.737501 4.058748 2.501070 3.705803 2.424190 3.092851 1.786591 0.000000 4.684522 3.398206 1.029061 5.365839 2.888192 2.099034 2.896635 2.102876 4.720678 4.272743 5.593295 5.551949 6.947916 6.918356 7.533001 2.785146 2.979189 2.406654 3.892747 2.865132 2.396805 2.974814 0.000000 2.510707 3.784193 5.810888 1.024367 3.403538 4.517919 5.265282 6.001580 3.366869 2.051327 2.115802 4.546019 2.658191 4.817886 4.061559 3.885597 4.462828 4.757112 5.722874 5.750404 7.064993 6.012388 6.266298 0.000000 6.244456 2.775224 5.096113 4.624962 4.154398 5.180541 2.589948 4.072304 2.186692 4.991119 3.440478 1.092972 3.913565 2.162636 3.433497 4.356802 5.465834 6.129224 2.067017 2.630685 4.450526 4.412614 5.348708 5.510257 0.000000 4.853319 4.610283 7.306228 2.683933 4.890122 6.289834 5.923974 7.094772 3.461407 4.048939 2.168873 3.918097 1.097162 3.434920 2.183015 5.191851 6.319551 6.752203 6.047796 6.252402 8.032482 7.161186 7.693199 2.450510 5.010643 0.000000 7.452322 4.668962 7.382289 5.327325 5.890121 7.176530 4.964578 6.458542 3.450670 6.213089 3.907490 2.170129 3.432074 1.095358 2.177990 6.055982 7.371090 8.041529 4.448384 4.989774 6.912993 6.671522 7.645887 5.900128 2.473489 4.346424 0.000000 6.938824 5.370344 8.287184 4.633338 6.192764 7.634778 6.257126 7.680934 3.959005 5.884273 3.438687 3.449006 2.178672 2.183807 1.094333 6.404017 7.731194 8.315784 6.016806 6.427226 8.401843 7.797832 8.617090 4.772929 4.337067 2.515967 2.520184 0.000000 1.0275238 0.5024356 0.3446761 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= 174 174 174 174 174 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 34807 LenC2= 6371 LenP2D= 21888. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 6.29D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 174 174 174 174 174 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -665.297553669121 -665.223486517786 0.074067151335 -665.476575685672 -0.253089167886 -665.534932974056 -0.058357288384 -665.574805776483 -0.039872802427 -665.577511682542 -0.002705906059 -665.577925699187 -0.000414016645 -665.577982940641 -0.000057241454 -665.577986407764 -0.000003467123 -665.578015471492 -0.000029063729 -665.578015547073 -0.000000075581 -665.578015730154 -0.000000183081 -665.578015850115 -0.000000119961 -665.578015877453 -0.000000027339 -665.578015878600 -0.000000001147 -665.578015878618 -0.000000000018 -665.578015878625 -0.000000000007 -665.578015879 17 6.632292976044e+02 -3.555810303799e+03 1.224300210337e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124200202. IVT= 113998 IEndB= 113998 NGot= 2818572288 MDV= 2697144615 LenX= 2697144615 LenY= 2697113198 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.49381038e-01 1.05236818e+00 4.19795413e-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 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.029707830 -0.038564725 -0.005865751 0.003370244 -0.001179242 -0.011532618 -0.010661776 -0.001048040 -0.007043089 -0.004130494 0.003712122 -0.002348157 -0.000290288 0.000814027 -0.008382222 -0.008642383 -0.009337426 0.004767644 0.003315222 0.001076736 -0.008041722 -0.001869075 0.008034257 0.001898648 -0.002091831 0.012586105 -0.000932806 0.021122817 0.019788603 0.006998941 0.011761874 -0.015247592 0.001438628 0.000320555 0.013340495 0.001474572 -0.001925705 -0.003608610 0.001300090 -0.000594684 0.010440080 -0.000595852 0.017333925 -0.002183464 -0.000413447 -0.003367239 -0.002143958 0.013952694 0.001798528 0.000965335 -0.004222706 0.001139182 -0.004912486 0.001948561 0.008868640 0.001362502 -0.001877009 -0.000433993 0.006669186 0.010668590 -0.001497043 0.006868056 0.001465928 -0.000337422 -0.003750418 -0.004504874 -0.006178009 0.002675595 0.011580339 -0.000870633 -0.006695008 -0.002233057 -0.005080406 0.003398502 0.000329463 -0.000250320 -0.007195846 -0.000165475 0.002637955 0.005404989 0.000362252 0.006260190 -0.001269776 -0.000027564 0.038564725 0.008576461 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -665.589060933029 -665.589115109734 -0.000054176704 -665.589113480143 0.000001629591 -665.589115670616 -0.000002190473 -665.589115855227 -0.000000184612 -665.589115876493 -0.000000021266 -665.589115878111 -0.000000001618 -665.589115878237 -0.000000000126 -665.589115878226 0.000000000011 -665.589115878246 -0.000000000020 -665.589115878 10 6.623524068951e+02 -3.529981848502e+03 1.211994798421e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124200202. IVT= 113998 IEndB= 113998 NGot= 2818572288 MDV= 2697144615 LenX= 2697144615 LenY= 2697113198 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= 15576 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 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 -18.744396 -14.048088 -14.030337 -13.989356 -10.012215 -9.955569 -9.954511 -9.952667 -9.939055 -9.931009 -9.925208 -9.912677 -9.906772 -9.906142 -9.903802 -0.960998 -0.894114 -0.863485 -0.826909 -0.771337 -0.716213 -0.688223 -0.681817 -0.627164 -0.617933 -0.575730 -0.559925 -0.546444 -0.509838 -0.505383 -0.471366 -0.450273 -0.440831 -0.427211 -0.418539 -0.414423 -0.399642 -0.390420 -0.383027 -0.370732 -0.365418 -0.354985 -0.342020 -0.330932 -0.326700 -0.318860 -0.316555 -0.306712 -0.271863 -0.259895 -0.217203 -0.206976 -0.181833 -0.165924 -0.053625 -0.033792 -0.009526 0.052651 0.061022 0.078402 0.086035 0.093137 0.096565 0.108858 0.115855 0.121863 0.130344 0.138065 0.144333 0.148633 0.157520 0.164707 0.168159 0.168910 0.193904 0.195030 0.204688 0.207637 0.213745 0.216196 0.228233 0.243434 0.256268 0.265483 0.272205 0.279888 0.295558 0.299762 0.301591 0.305733 0.318671 0.326536 0.338197 0.341493 0.349383 0.360808 0.370941 0.378262 0.379954 0.381579 0.391674 0.394593 0.408710 0.412430 0.422427 0.432329 0.441781 0.450959 0.457131 0.473728 0.483567 0.500963 0.516107 0.520946 0.550451 0.573262 0.578904 0.599112 0.620687 0.624421 0.635274 0.652470 0.663374 0.694219 0.700331 0.738825 0.793660 0.796480 0.817595 0.824206 0.844385 0.859140 0.877602 0.900504 0.923010 0.928328 0.942589 0.955521 0.965781 0.990955 0.994505 1.021246 1.032776 1.058141 1.076303 1.095358 1.125165 1.131991 1.147420 1.156937 1.171710 1.202402 1.244992 1.299020 1.311641 1.429922 1.460169 1.476773 1.505723 1.588936 1.701500 22.282701 22.432087 22.525059 22.549520 22.575970 22.583645 22.615046 22.655779 22.662590 22.674687 22.774798 31.490326 31.498270 31.567062 41.557505 29.117428 22.043863 22.047234 22.048918 15.956774 15.955157 15.957518 15.955203 15.957680 15.957932 15.957612 15.954875 15.954817 15.955832 15.956171 2.391649 1.908194 1.946622 1.879180 1.587811 1.508342 1.689167 1.704129 1.660791 1.492945 1.702058 1.499776 1.469954 1.336431 1.342571 1.525000 1.421926 1.187981 1.312375 1.166337 1.301822 1.331579 1.406218 1.469377 1.738844 1.436497 1.684280 1.225899 1.409279 1.399687 1.313107 1.311366 1.492989 1.509863 1.373083 2.173835 1.675522 1.741137 1.671567 1.863237 1.502469 1.786063 1.499129 1.243241 1.543952 1.522299 1.161116 1.398799 1.474558 1.422867 1.458852 1.283600 1.281715 1.304397 1.412923 1.503830 1.585265 1.816050 1.569575 1.638609 1.280306 1.650121 1.563260 1.662925 1.476912 1.510304 1.382207 1.546683 1.535074 1.439031 2.137408 1.595713 1.678856 1.460651 1.525811 1.544922 1.737372 1.661598 1.476779 1.810427 2.124704 1.826958 1.766872 1.538198 1.866953 2.164392 2.030301 1.697035 2.168191 1.969513 1.915924 2.170224 2.284289 2.145572 2.532824 2.337288 2.294981 2.276144 1.983384 2.028877 2.080563 1.920831 2.049840 3.373590 2.269011 2.198745 1.982883 2.321379 2.948246 2.486903 2.249489 2.706818 2.410526 2.627034 2.549555 2.654253 2.549061 2.622352 2.746472 2.924052 2.914379 2.876659 2.946900 2.926504 3.040151 2.957213 2.833195 2.939105 2.780303 2.773949 2.718045 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6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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 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0.81411 0.74723 0.54273 0.90130 0.93555 0.79247 0.04780 0.17107 0.26412 1.17440 0.81413 0.75215 0.53910 0.91557 0.92828 0.76350 0.05399 0.07101 0.24817 1.17438 0.81420 0.75146 0.52624 0.93383 0.90234 0.77922 0.13428 -0.02915 0.25244 0.50929 0.25942 0.51183 0.25995 0.51195 0.22307 0.51470 0.26412 0.51086 0.28712 0.51476 0.26120 0.51281 0.26359 0.50542 0.24046 0.48854 0.18590 0.51790 0.24819 0.51459 0.25901 0.51611 0.25967 0.51561 0.25551 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 O N N N C C C C C C C C C C C H H H H H H H H H H H H H -0.245800 -0.201099 -0.241327 -0.415006 -0.157678 -0.477629 -0.365715 -0.462862 0.330382 0.093818 0.296228 -0.351489 -0.390733 -0.260289 -0.239222 0.231286 0.228219 0.264979 0.221183 0.202024 0.224040 0.223605 0.254116 0.325557 0.233913 0.226399 0.224221 0.228880 0.00000 7.45907238e-01 1.16049164e+00 4.18508005e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.8959 2.9497 1.0637 3.6642 -90.9293 -87.2389 -89.3139 -10.8207 -4.4612 2.1364 -1.7686 1.9218 -0.1531 -10.8207 -4.4612 2.1364 73.8875 32.3799 -1.0440 36.7124 -0.4255 13.5000 -17.0960 -4.8259 -5.2975 -1.0877 -2797.2004 -1335.2982 -144.5575 32.6982 -57.7441 -111.3308 27.5589 7.1414 11.7662 -645.4582 -490.3399 -245.7821 24.9562 -1.5785 -6.1436 0 -665.5891159 4.445E-9 5.01E-5 -1.3149424,1.4288044,-0.113862,-8.0449014,-3.3167616,1.5883819 C01 [X(C11H13N3O1)] 0.7459072 1.1604916 0.418508 @ -0.000086729 -0.000127871 0.000018351 0.000070889 -0.000066725 0.000064221 -0.000152139 -0.000008704 -0.000001353 -0.000061975 0.000022797 0.000031398 -0.000024398 0.000067432 -0.000032380 0.000087059 -0.000130663 -0.000016295 -0.000064798 -0.000031925 -0.000009783 0.000146354 0.000108465 -0.000065547 -0.000070528 0.000040589 -0.000038379 0.000155483 0.000154235 -0.000011931 0.000057302 -0.000032332 -0.000006190 0.000032549 0.000016356 0.000001166 -0.000013311 -0.000003566 0.000006921 -0.000009816 -0.000042453 -0.000002718 -0.000011557 0.000028271 0.000005246 -0.000017993 0.000000358 -0.000001774 -0.000006649 0.000025406 0.000007455 -0.000001607 0.000019040 0.000014995 -0.000007985 0.000006944 -0.000003529 0.000008274 0.000000000 -0.000004803 -0.000000969 -0.000015109 0.000018977 -0.000014622 -0.000011860 0.000013224 0.000016102 0.000008015 0.000030677 -0.000020438 -0.000010418 -0.000019917 -0.000000429 -0.000012722 0.000000771 -0.000007774 0.000001130 0.000007184 0.000004842 -0.000004039 -0.000002119 -0.000005135 -0.000000649 -0.000003869 190.13719999999995 AuxInfo=1/0/N:15,14,13,12,8,7,6,11,9,5,10,3,4,2,1/CRV:1.3,2.3,3.3,4.3,8.3,9.3,11.3,15.1/rA:28O1NNNCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s2;s3s5;s2;s3s7;s2;s1s4s5;s4s9;s9;s11;s12;s13s14;s5;s6;s6;s7;s7;s8;s8;s3;s4;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2106 CBGUSER 000156362 EM64L-G09RevD.01 31-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C11H13N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 190.13719999999995 0 1 AuxInfo=1/0/N:15,14,13,12,8,7,6,11,9,5,10,3,4,2,1/CRV:1.3,2.3,3.3,4.3,8.3,9.3,11.3,15.1/rA:28O1NNNCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s2;s3s5;s2;s3s7;s2;s1s4s5;s4s9;s9;s11;s12;s13s14;s5;s6;s6;s7;s7;s8;s8;s3;s4;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3241.inp" -scrdir="/scratch/" chk=000156362-Freq.chk nprocshared=8 mem=21GB #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 000156362 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 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000154 0.000043 0.006584 0.001775 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.958056e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 990.0455164519 176 412 176 54 54 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 28 28 28 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 0 190.13719999999995 AuxInfo=1/0/N:15,14,13,12,8,7,6,11,9,5,10,3,4,2,1/CRV:1.3,2.3,3.3,4.3,8.3,9.3,11.3,15.1/rA:28O1NNNCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s2;s3s5;s2;s3s7;s2;s1s4s5;s4s9;s9;s11;s12;s13s14;s5;s6;s6;s7;s7;s8;s8;s3;s4;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.671864 0.000000 4.292665 2.925483 0.000000 2.319726 2.770266 4.919795 0.000000 2.456237 1.491545 2.531057 2.478425 0.000000 2.839364 2.512787 1.471918 3.722865 1.560483 0.000000 4.900074 1.481174 2.531415 4.250113 2.511973 2.918083 0.000000 5.045364 2.504684 1.475518 5.037813 2.918386 2.428332 1.548474 0.000000 4.167535 1.414504 4.330694 2.444730 2.489167 3.811147 2.486444 3.805646 0.000000 1.266461 2.516332 3.851485 1.383847 1.538289 2.521445 3.862133 4.299877 2.902482 0.000000 3.636747 2.442777 5.184297 1.420012 2.874960 4.295872 3.792778 4.934188 1.430907 2.484567 0.000000 5.582503 2.504175 5.240758 3.730437 3.781364 5.012838 2.917294 4.414083 1.421005 4.316587 2.439548 0.000000 4.764019 3.743920 6.568106 2.457758 4.267482 5.703811 4.960762 6.219324 2.474594 3.742717 1.408700 2.821029 0.000000 6.373258 3.784238 6.615070 4.232063 4.924685 6.262534 4.330314 5.817129 2.466545 5.143356 2.812202 1.413409 2.435824 0.000000 6.042913 4.276409 7.193243 3.749727 5.131138 6.562234 5.186454 6.599812 2.864682 4.925012 2.447815 2.454785 1.413143 1.411668 0.000000 2.903057 2.151676 2.839544 3.013606 1.121084 2.179497 2.873676 3.384267 2.919315 2.151407 3.305463 4.043492 4.581327 5.142003 5.374838 0.000000 2.911367 2.814909 2.102248 3.767955 2.178300 1.106019 3.311743 2.702724 4.032255 2.698397 4.413234 5.248102 5.785242 6.444097 6.680036 3.084206 0.000000 2.605882 3.448635 2.126011 4.106539 2.178027 1.100928 3.920650 3.390499 4.638718 2.747390 4.914645 5.900771 6.293882 7.092099 7.270149 2.450092 1.780017 0.000000 5.705917 2.111185 3.452857 4.743228 3.432150 3.862225 1.104613 2.169573 2.659945 4.604307 4.044391 2.633875 5.021068 3.974653 5.001368 3.884008 4.039319 4.917434 0.000000 5.362569 2.145969 2.900755 4.728613 2.909445 3.443568 1.117345 2.194859 2.890823 4.333045 4.193508 3.097487 5.272515 4.454875 5.390053 2.830563 4.093603 4.277936 1.794461 0.000000 6.091053 3.445461 2.119976 6.083733 3.917553 3.385522 2.178243 1.104870 4.640471 5.358537 5.875667 5.010178 7.104125 6.409602 7.341065 4.202350 3.710325 4.226085 2.541611 2.457933 0.000000 5.142705 2.822538 2.096523 5.118680 3.326403 2.700093 2.173255 1.107026 4.044672 4.456351 5.071101 4.680352 6.326851 6.018288 6.737502 4.058748 2.501070 3.705802 2.424190 3.092851 1.786591 0.000000 4.684522 3.398207 1.029061 5.365840 2.888192 2.099035 2.896636 2.102876 4.720679 4.272743 5.593295 5.551949 6.947917 6.918357 7.533002 2.785146 2.979190 2.406654 3.892746 2.865131 2.396805 2.974815 0.000000 2.510707 3.784193 5.810887 1.024366 3.403538 4.517919 5.265282 6.001579 3.366869 2.051327 2.115801 4.546018 2.658191 4.817886 4.061559 3.885596 4.462827 4.757111 5.722873 5.750403 7.064993 6.012388 6.266298 0.000000 6.244456 2.775224 5.096112 4.624962 4.154398 5.180542 2.589948 4.072304 2.186692 4.991120 3.440479 1.092973 3.913566 2.162637 3.433498 4.356803 5.465834 6.129223 2.067017 2.630685 4.450526 4.412615 5.348708 5.510257 0.000000 4.853319 4.610282 7.306227 2.683932 4.890122 6.289834 5.923973 7.094772 3.461407 4.048939 2.168872 3.918096 1.097161 3.434920 2.183015 5.191850 6.319550 6.752203 6.047795 6.252402 8.032481 7.161185 7.693199 2.450510 5.010643 0.000000 7.452322 4.668961 7.382288 5.327325 5.890121 7.176530 4.964577 6.458542 3.450669 6.213089 3.907490 2.170129 3.432074 1.095358 2.177990 6.055983 7.371089 8.041528 4.448383 4.989774 6.912992 6.671522 7.645887 5.900128 2.473489 4.346424 0.000000 6.938824 5.370344 8.287184 4.633338 6.192765 7.634779 6.257126 7.680935 3.959005 5.884273 3.438687 3.449006 2.178672 2.183807 1.094333 6.404018 7.731194 8.315784 6.016806 6.427227 8.401843 7.797833 8.617091 4.772930 4.337067 2.515967 2.520184 0.000000 C11H13N3O 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 0 190.13719999999995 AuxInfo=1/0/N:15,14,13,12,8,7,6,11,9,5,10,3,4,2,1/CRV:1.3,2.3,3.3,4.3,8.3,9.3,11.3,15.1/rA:28O1NNNCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s2;s3s5;s2;s3s7;s2;s1s4s5;s4s9;s9;s11;s12;s13s14;s5;s6;s6;s7;s7;s8;s8;s3;s4;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0275240 0.5024355 0.3446761 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 34807 LenC2= 6371 LenP2D= 21888. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 6.29D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 173 173 173 173 173 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -665.320983725043 -665.198775067890 0.122208657153 -665.482387368623 -0.283612300733 -665.546741954766 -0.064354586143 -665.585311064737 -0.038569109971 -665.588533799330 -0.003222734593 -665.589065543459 -0.000531744129 -665.589126951501 -0.000061408042 -665.589131811900 -0.000004860398 -665.589101480236 0.000030331664 -665.589101374716 0.000000105520 -665.589101794519 -0.000000419803 -665.589101892176 -0.000000097657 -665.589101950438 -0.000000058261 -665.589101951915 -0.000000001477 -665.589101951942 -0.000000000027 -665.589101951961 -0.000000000019 -665.589101952 17 6.623524711060e+02 -3.529981914226e+03 1.211994824716e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=124200494. IVT= 114290 IEndB= 114290 NGot= 2818572288 MDV= 2697144323 LenX= 2697144323 LenY= 2697112906 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= 15576 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 2818571828 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=124094524. 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 7.57D-15 1.15D-09 XBig12= 4.33D+02 1.08D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 7.57D-15 1.15D-09 XBig12= 1.11D+02 1.61D+00. 84 vectors produced by pass 2 Test12= 7.57D-15 1.15D-09 XBig12= 4.74D-01 7.38D-02. 84 vectors produced by pass 3 Test12= 7.57D-15 1.15D-09 XBig12= 2.52D-04 1.13D-03. 56 vectors produced by pass 4 Test12= 7.57D-15 1.15D-09 XBig12= 3.18D-08 1.50D-05. 6 vectors produced by pass 5 Test12= 7.57D-15 1.15D-09 XBig12= 3.60D-12 2.31D-07. 2 vectors produced by pass 6 Test12= 7.57D-15 1.15D-09 XBig12= 1.01D-15 2.78D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 400 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 142.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 197.004 11.490 152.683 3.504 -2.982 76.898 367.355 45.107 304.117 8.295 -8.537 129.005 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1142.900S 2017-08-31T13:16:47.000+02:00 -18.74440 -14.04809 -14.03034 -13.98935 -10.01222 -9.95556 -9.95451 -9.95267 -9.93905 -9.93101 -9.92521 -9.91268 -9.90677 -9.90614 -9.90380 -0.96100 -0.89411 -0.86348 -0.82691 -0.77134 -0.71621 -0.68822 -0.68182 -0.62716 -0.61793 -0.57573 -0.55992 -0.54644 -0.50984 -0.50538 -0.47137 -0.45027 -0.44083 -0.42721 -0.41854 -0.41442 -0.39964 -0.39042 -0.38303 -0.37073 -0.36542 -0.35499 -0.34202 -0.33093 -0.32670 -0.31886 -0.31655 -0.30671 -0.27186 -0.25989 -0.21720 -0.20698 -0.18183 -0.16592 -0.05362 -0.03379 -0.00953 0.05265 0.06103 0.07840 0.08604 0.09314 0.09656 0.10886 0.11586 0.12186 0.13034 0.13807 0.14433 0.14863 0.15752 0.16471 0.16816 0.16891 0.19391 0.19503 0.20469 0.20764 0.21375 0.21620 0.22823 0.24343 0.25627 0.26549 0.27221 0.27988 0.29556 0.29976 0.30160 0.30574 0.31867 0.32654 0.33821 0.34149 0.34938 0.36081 0.37095 0.37826 0.37995 0.38158 0.39167 0.39459 0.40871 0.41242 0.42242 0.43233 0.44178 0.45096 0.45713 0.47373 0.48357 0.50097 0.51611 0.52096 0.55045 0.57326 0.57891 0.59912 0.62069 0.62443 0.63528 0.65247 0.66338 0.69422 0.70034 0.73882 0.79367 0.79648 0.81760 0.82421 0.84439 0.85914 0.87761 0.90050 0.92301 0.92833 0.94259 0.95552 0.96578 0.99096 0.99450 1.02124 1.03278 1.05813 1.07630 1.09536 1.12516 1.13199 1.14742 1.15694 1.17170 1.20240 1.24499 1.29902 1.31165 1.42993 1.46017 1.47678 1.50572 1.58894 1.70149 22.28270 22.43209 22.52506 22.54952 22.57597 22.58365 22.61505 22.65578 22.66259 22.67469 22.77480 31.49033 31.49827 31.56706 41.55750 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 O N N N C C C C C C C C C C C H H H H H H H H H H H H H -0.245794 -0.201105 -0.241312 -0.415001 -0.157711 -0.477658 -0.365683 -0.462854 0.330369 0.093793 0.296226 -0.351426 -0.390753 -0.260286 -0.239212 0.231299 0.228226 0.264988 0.221175 0.202021 0.224035 0.223599 0.254109 0.325556 0.233898 0.226400 0.224225 0.228875 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 C C C C C C C C C C C -0.245794 -0.201105 0.012797 -0.089444 0.073588 0.015557 0.057514 -0.015221 0.330369 0.093793 0.296226 -0.117528 -0.164352 -0.036061 -0.010336 0.00000 -7.19810862e-01 -1.16592728e+00 4.47906642e-01 1.97003865e+02 1.14896613e+01 1.52683296e+02 3.50424036e+00 -2.98169225e+00 7.68981195e+01 -6.3907 -2.4429 -0.0008 -0.0006 -0.0003 16.1436 49.7175 88.8139 111.6857 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 49.6682 88.8088 111.6851 176.8737 231.2215 240.0232 288.6381 311.6447 330.6108 366.5796 417.9218 421.5011 446.8178 462.3595 524.6165 539.8047 558.9601 596.8454 613.6965 642.5584 660.7724 708.1224 726.9544 740.7475 745.5313 830.2834 837.0045 847.5148 905.6996 912.8206 935.3933 944.1315 960.4891 994.2605 1021.9670 1044.5251 1059.1025 1112.0150 1122.2604 1146.6903 1160.7460 1176.0257 1199.1578 1231.8040 1251.5590 1254.2319 1279.8279 1286.2107 1317.3392 1338.6585 1342.1605 1356.6785 1359.9551 1365.7198 1384.2548 1412.7796 1440.6884 1444.9767 1448.9216 1465.4110 1473.0870 1508.7556 1593.6037 1621.3513 1628.7258 2839.0238 2884.7212 2992.3401 3012.5047 3041.5703 3063.4654 3104.2141 3121.6801 3137.6494 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