Gaussian 09 GINC-KIMIK2069 CBGUSER 000219591 EM64L-G09RevD.01 27-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 252.14209999999986 0 1 AuxInfo=1/0/N:14,15,10,11,19,16,17,9,18,12,13,6,5,8,7,3,4,1,2/E:(1,2)(3,4)(16,17)(18,19)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,16.1,17.1,18.1,19.1/rA:33O1O1O1O1NN2NNC3CCC3C3CCC3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s5;s1s2;s3s4;s6;s9;s9;s5;s7s12;s10;s11;s12;s13;s8s17;s16s18;s10;s10;s11;s11;s5;s14;s14;s14;s15;s15;s15;s16;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28104.inp" -scrdir="/scratch/" chk=000219591.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 000219591 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 16 16 16 16 14 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 1 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 2 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 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 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 3 4 5 5 5 6 7 8 9 9 10 10 10 11 11 11 12 12 13 14 14 14 15 15 15 16 16 17 17 18 19 7 7 8 8 6 12 24 9 13 18 10 11 14 20 21 15 22 23 13 16 17 25 26 27 28 29 30 19 31 18 32 19 33 1.2161 1.2377 1.2209 1.2205 1.3861 1.3734 1.0586 1.3059 1.4504 1.4666 1.5139 1.5091 1.5254 1.1142 1.1105 1.5254 1.1119 1.113 1.4388 1.4383 1.4137 1.0978 1.096 1.0982 1.1037 1.097 1.0986 1.3667 1.0962 1.3857 1.1058 1.4289 1.0984 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 6 6 12 5 1 1 2 3 3 4 6 6 10 9 9 9 14 14 20 9 9 9 15 15 22 5 5 13 7 7 12 10 10 10 25 25 26 11 11 11 28 28 29 12 12 19 13 13 18 8 8 17 16 16 18 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 12 24 24 9 2 13 13 4 18 18 10 11 11 14 20 21 20 21 21 15 22 23 22 23 23 13 16 16 12 17 17 25 26 27 26 27 27 28 29 30 29 30 30 19 31 31 18 32 32 17 19 19 18 33 33 118.9381 120.7577 120.0835 120.5064 123.0284 118.9055 118.066 124.8485 117.54 117.6115 114.709 128.2152 117.0705 111.1807 110.7153 109.044 109.5301 110.7716 105.4512 113.2229 110.1339 109.2169 109.1184 110.2058 104.5903 119.9433 121.8844 118.1642 123.3622 117.014 119.6226 110.8338 112.3914 111.453 107.2745 107.1099 107.5207 112.6297 112.1052 110.9183 107.6377 106.1446 107.0583 121.2402 118.0696 120.6902 120.4092 119.2131 120.3776 120.3259 119.1038 120.5702 119.9861 121.6073 118.4065 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 24 6 6 24 24 5 5 1 1 2 2 3 3 4 4 6 6 6 11 11 11 6 6 6 10 10 10 9 9 9 20 20 20 21 21 21 9 9 9 22 22 22 23 23 23 5 5 16 16 5 5 13 13 7 7 12 12 12 12 31 31 13 13 32 32 8 8 17 17 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 6 6 12 12 12 12 9 9 13 13 13 13 18 18 18 18 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 13 13 13 13 16 16 16 16 17 17 17 17 19 19 19 19 18 18 18 18 19 19 19 19 9 9 13 16 13 16 10 11 12 17 12 17 17 19 17 19 14 20 21 14 20 21 15 22 23 15 22 23 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 7 17 7 17 19 31 19 31 18 32 18 32 18 33 18 33 8 19 8 19 16 33 16 33 -174.1622 11.2312 -176.5019 4.5506 -1.8581 179.1944 -179.2744 1.6026 179.6319 0.0249 -0.26 -179.8671 179.7844 -0.0642 -0.2408 179.9106 -109.2568 12.7378 128.3237 69.9694 -168.036 -52.4501 -58.2177 179.3094 64.9837 122.677 0.2041 -114.1217 178.8176 -61.1551 59.6244 56.1371 176.1644 -63.0562 -59.7674 60.2599 -178.9607 74.2326 -47.3436 -166.961 -162.7317 75.6922 -43.9253 -48.4217 -169.9979 70.3847 2.3893 -178.0134 -178.6245 0.9728 178.1616 -1.9334 -0.8039 179.1012 179.1739 -0.7327 -0.4485 179.6448 0.0961 -179.888 -179.8065 0.2094 179.8755 -0.2781 -0.2189 179.6274 -179.6901 0.2945 0.4617 -179.5537 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 168 198 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 33 33 33 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= 10153 NPrTT= 52444 LenC2= 8707 LenP2D= 28070. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 3.08D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00243 0.00429 0.00561 0.00604 0.00811 0.01070 0.01138 0.01368 0.01528 0.01623 0.01667 0.01779 0.01894 0.01943 0.02035 0.02084 0.02123 0.02241 0.04077 0.04141 0.04482 0.05378 0.05420 0.05486 0.05506 0.05598 0.05667 0.05979 0.09206 0.09308 0.09474 0.09894 0.12777 0.13034 0.15471 0.15650 0.15970 0.15990 0.16000 0.16002 0.16008 0.16012 0.16050 0.16292 0.19107 0.21968 0.22268 0.22451 0.22881 0.23711 0.24522 0.24951 0.24995 0.25000 0.25028 0.25042 0.25101 0.25372 0.29683 0.30089 0.30731 0.31303 0.32139 0.32262 0.32385 0.32462 0.32566 0.33063 0.33371 0.33829 0.33856 0.33864 0.33930 0.33977 0.34104 0.34131 0.36202 0.37230 0.38404 0.38955 0.40343 0.42232 0.43658 0.46714 0.49264 0.50802 0.51302 0.59173 0.71837 0.89267 0.95018 0.96305 1.17352 RFO step: Lambda=-8.87078324D-08. 1 2 0.00086804 0.00000076 0.00000025 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 2.43190 2.49172 2.44700 2.44286 2.64460 2.59618 1.96426 2.49890 2.75967 2.78358 2.86384 2.87859 2.93580 2.08564 2.09544 2.94305 2.08640 2.09490 2.73503 2.71284 2.66915 2.08683 2.08867 2.08624 2.08668 2.08719 2.08575 2.62822 2.06210 2.64304 2.06535 2.69307 2.06561 2.08947 2.18033 2.01337 2.04178 2.12755 2.08727 2.06836 2.16622 2.05223 2.06474 2.02168 2.19228 2.06907 1.96508 1.89784 1.90116 1.91370 1.90307 1.88114 1.95788 1.89581 1.94337 1.90093 1.90958 1.85281 2.12331 2.10830 2.05157 2.13221 2.03740 2.11358 1.92269 1.95255 1.93101 1.88040 1.88829 1.88688 1.95341 1.93640 1.92136 1.88329 1.88022 1.88688 2.11605 2.04509 2.12205 2.07838 2.09374 2.11107 2.08032 2.08399 2.11887 2.08792 2.12031 2.07495 -3.12026 0.02567 -3.13402 0.00654 0.00363 -3.13899 3.13650 -0.02406 -3.13903 0.00398 0.00417 -3.13600 -3.14126 0.00058 0.00049 -3.14085 -1.87589 0.24842 2.29411 1.28326 -2.87561 -0.82993 -1.41002 2.77094 0.73675 1.71214 -0.39009 -2.42428 -3.11839 -1.02728 1.07769 1.04951 3.14061 -1.03760 -1.00630 1.08481 -3.09340 1.08300 -1.02172 -3.10964 -3.10092 1.07754 -1.01038 -1.08269 3.09577 1.00785 0.00257 -3.14050 -3.13802 0.00209 3.14102 -0.00041 -0.00157 3.14019 3.13893 -0.00199 -0.00125 3.14101 0.00022 -3.14080 -3.14155 0.00062 -3.14150 -0.00016 -0.00059 3.14075 -3.14116 -0.00012 0.00069 -3.14146 0.00000 -0.00002 -0.00001 0.00001 -0.00001 -0.00005 0.00003 -0.00004 -0.00001 -0.00003 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00004 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00008 0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00002 -0.00007 0.00005 -0.00004 0.00002 0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00003 0.00002 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00003 0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00003 -0.00002 -0.00001 0.00002 0.00003 0.00002 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00007 0.00006 0.00007 0.00005 -0.00001 -0.00008 -0.00001 0.00005 -0.00012 -0.00012 -0.00007 -0.00006 -0.00001 -0.00001 0.00003 -0.00002 -0.00002 0.00004 0.00006 -0.00001 0.00000 0.00002 0.00002 0.00003 0.00002 0.00004 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00007 0.00001 -0.00002 0.00007 -0.00005 -0.00010 0.00001 0.00003 -0.00004 -0.00004 0.00001 0.00002 -0.00001 -0.00010 0.00010 0.00008 -0.00007 0.00001 0.00003 -0.00004 -0.00002 -0.00008 0.00011 -0.00002 0.00007 -0.00002 -0.00005 -0.00002 -0.00001 0.00004 0.00001 0.00006 -0.00007 -0.00004 0.00000 -0.00002 0.00001 0.00001 0.00004 -0.00008 0.00000 0.00003 0.00002 0.00006 -0.00003 -0.00001 0.00000 0.00002 0.00009 -0.00004 -0.00004 0.00005 0.00003 -0.00007 0.00004 0.00002 -0.00006 0.00045 -0.00003 -0.00024 -0.00011 0.00020 0.00033 0.00051 -0.00003 0.00055 0.00045 0.00044 0.00034 0.00004 -0.00001 0.00010 0.00005 -0.00054 -0.00049 -0.00054 -0.00003 0.00001 -0.00004 0.00011 0.00001 0.00001 -0.00044 -0.00055 -0.00054 -0.00014 -0.00015 -0.00012 -0.00013 -0.00014 -0.00010 -0.00011 -0.00012 -0.00008 0.00078 0.00081 0.00083 0.00091 0.00094 0.00095 0.00088 0.00091 0.00093 -0.00009 0.00001 -0.00021 -0.00011 0.00000 0.00002 0.00012 0.00015 0.00010 0.00009 0.00000 -0.00001 -0.00003 -0.00001 -0.00005 -0.00003 0.00005 0.00010 0.00006 0.00011 -0.00003 -0.00005 -0.00008 -0.00010 -0.00004 -0.00002 -0.00004 0.00000 0.00003 -0.00001 0.00010 -0.00007 0.00005 -0.00002 0.00002 0.00008 0.00007 0.00002 -0.00007 0.00002 0.00003 -0.00002 -0.00013 -0.00001 0.00004 -0.00004 -0.00005 -0.00006 -0.00005 -0.00008 -0.00003 0.00001 0.00004 0.00004 -0.00001 -0.00008 -0.00002 0.00001 -0.00013 0.00013 0.00000 -0.00006 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0.00006 0.00011 0.00010 0.00003 0.00003 0.00003 0.00005 0.00002 -0.00009 0.00009 -0.00002 -0.00006 -0.00014 -0.00005 0.00002 0.00006 0.00001 -0.00004 0.00000 0.00001 0.00001 -0.00007 -0.00002 0.00004 -0.00002 -0.00003 -0.00003 -0.00004 -0.00004 -0.00001 -0.00001 0.00003 0.00005 -0.00002 -0.00001 -0.00001 -0.00001 -0.00006 0.00008 -0.00010 -0.00005 0.00001 0.00004 -0.00008 0.00005 0.00004 0.00001 -0.00020 0.00017 -0.00018 0.00002 0.00017 -0.00011 0.00002 0.00010 0.00002 0.00009 -0.00004 -0.00007 0.00000 -0.00001 0.00000 -0.00003 0.00003 -0.00008 0.00002 0.00006 -0.00005 0.00001 -0.00004 0.00001 0.00004 0.00003 -0.00004 -0.00003 -0.00006 0.00004 0.00007 0.00003 -0.00004 0.00006 -0.00002 -0.00012 0.00009 0.00003 -0.00004 -0.00002 0.00006 0.00001 -0.00006 0.00005 -0.00024 -0.00200 -0.00099 -0.00075 0.00060 0.00084 0.00089 -0.00053 0.00020 0.00021 -0.00014 -0.00013 -0.00003 -0.00005 -0.00008 -0.00010 0.00015 -0.00010 0.00012 0.00146 0.00122 0.00143 0.00050 0.00050 0.00048 -0.00096 -0.00095 -0.00097 0.00005 0.00004 0.00006 0.00023 0.00022 0.00024 0.00016 0.00015 0.00017 0.00031 0.00031 0.00034 0.00039 0.00040 0.00042 0.00035 0.00035 0.00037 0.00030 0.00028 0.00007 0.00005 -0.00026 -0.00011 -0.00003 0.00012 -0.00004 -0.00002 -0.00003 0.00000 -0.00001 0.00003 -0.00016 -0.00013 -0.00002 -0.00001 -0.00005 -0.00004 0.00004 0.00001 0.00003 0.00000 2.43194 2.49175 2.44704 2.44291 2.64462 2.59609 1.96435 2.49889 2.75961 2.78345 2.86379 2.87861 2.93587 2.08565 2.09540 2.94305 2.08641 2.09492 2.73496 2.71282 2.66919 2.08681 2.08864 2.08620 2.08664 2.08715 2.08574 2.62821 2.06212 2.64308 2.06533 2.69306 2.06559 2.08947 2.18027 2.01344 2.04168 2.12750 2.08728 2.06841 2.16614 2.05227 2.06478 2.02169 2.19208 2.06924 1.96490 1.89785 1.90133 1.91359 1.90310 1.88123 1.95790 1.89590 1.94333 1.90086 1.90958 1.85280 2.12331 2.10827 2.05160 2.13213 2.03742 2.11364 1.92264 1.95257 1.93097 1.88041 1.88833 1.88691 1.95337 1.93637 1.92130 1.88333 1.88029 1.88691 2.11601 2.04515 2.12203 2.07826 2.09383 2.11110 2.08028 2.08397 2.11893 2.08793 2.12025 2.07501 -3.12049 0.02368 -3.13502 0.00579 0.00424 -3.13815 3.13739 -0.02459 -3.13884 0.00419 0.00403 -3.13613 -3.14130 0.00053 0.00041 -3.14095 -1.87574 0.24833 2.29423 1.28472 -2.87440 -0.82850 -1.40952 2.77144 0.73723 1.71118 -0.39104 -2.42525 -3.11834 -1.02724 1.07775 1.04973 3.14083 -1.03736 -1.00614 1.08496 -3.09323 1.08332 -1.02140 -3.10930 -3.10053 1.07794 -1.00996 -1.08235 3.09612 1.00822 0.00287 -3.14022 -3.13795 0.00214 3.14075 -0.00052 -0.00160 3.14031 3.13889 -0.00200 -0.00129 3.14101 0.00022 -3.14078 3.14148 0.00048 -3.14153 -0.00017 -0.00064 3.14071 -3.14112 -0.00011 0.00071 -3.14146 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000077 0.000015 0.003834 0.000868 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.933700e-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 R31 R32 R33 1 2 3 4 5 5 5 6 7 8 9 9 10 10 10 11 11 11 12 12 13 14 14 14 15 15 15 16 16 17 17 18 19 7 7 8 8 6 12 24 9 13 18 10 11 14 20 21 15 22 23 13 16 17 25 26 27 28 29 30 19 31 18 32 19 33 1.2869 1.3186 1.2949 1.2927 1.3995 1.3738 1.0394 1.3224 1.4604 1.473 1.5155 1.5233 1.5536 1.1037 1.1089 1.5574 1.1041 1.1086 1.4473 1.4356 1.4125 1.1043 1.1053 1.104 1.1042 1.1045 1.1037 1.3908 1.0912 1.3986 1.0929 1.4251 1.0931 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A55 6 6 12 5 1 1 2 3 3 4 6 6 10 9 9 9 14 14 20 9 9 9 15 15 22 5 5 13 7 7 12 10 10 10 25 25 26 11 11 11 28 28 29 12 12 19 13 13 18 8 8 17 16 16 18 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 12 24 24 9 2 13 13 4 18 18 10 11 11 14 20 21 20 21 21 15 22 23 22 23 23 13 16 16 12 17 17 25 26 27 26 27 27 28 29 30 29 30 30 19 31 31 18 32 32 17 19 19 18 33 33 119.7181 124.924 115.3575 116.9856 121.8995 119.592 118.5085 124.1153 117.584 118.3008 115.8339 125.6083 118.5491 112.5907 108.738 108.9283 109.6468 109.0382 107.7812 112.1783 108.6219 111.3466 108.9151 109.4109 106.1581 121.6567 120.7968 117.5464 122.1665 116.7343 121.0991 110.1622 111.873 110.6387 107.7388 108.1913 108.1101 111.9221 110.9478 110.0859 107.9048 107.7285 108.1101 121.2407 117.1749 121.5844 119.0823 119.9624 120.9552 119.1938 119.4037 121.4025 119.6289 121.485 118.8861 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 24 6 6 24 24 5 5 1 1 2 2 3 3 4 4 6 6 6 11 11 11 6 6 6 10 10 10 9 9 9 20 20 20 21 21 21 9 9 9 22 22 22 23 23 23 5 5 16 16 5 5 13 13 7 7 12 12 12 12 31 31 13 13 32 32 8 8 17 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 6 6 12 12 12 12 9 9 13 13 13 13 18 18 18 18 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 13 13 13 13 16 16 16 16 17 17 17 17 19 19 19 19 18 18 18 18 19 19 19 9 9 13 16 13 16 10 11 12 17 12 17 17 19 17 19 14 20 21 14 20 21 15 22 23 15 22 23 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 7 17 7 17 19 31 19 31 18 32 18 32 18 33 18 33 8 19 8 19 16 33 16 -178.7775 1.471 -179.5664 0.3745 0.2082 -179.8509 179.7082 -1.3785 -179.8534 0.228 0.2388 -179.6798 -179.981 0.0332 0.0281 -179.9577 -107.4806 14.2337 131.4427 73.5252 -164.7605 -47.5515 -80.7881 158.763 42.2125 98.0984 -22.3505 -138.901 -178.6705 -58.859 61.7471 60.1323 179.9438 -59.4501 -57.6567 62.1549 -177.239 62.0516 -58.5401 -178.1692 -177.6695 61.7387 -57.8903 -62.0337 177.3746 57.7455 0.1475 -179.9374 -179.7952 0.1199 179.967 -0.0234 -0.0897 179.9199 179.8476 -0.1137 -0.0719 179.9667 0.0127 -179.9547 180.0027 0.0353 -179.9949 -0.0094 -0.0339 179.9516 -179.9752 -0.0069 0.0394 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 252.14209999999986 AuxInfo=1/0/N:14,15,10,11,19,16,17,9,18,12,13,6,5,8,7,3,4,1,2/E:(1,2)(3,4)(16,17)(18,19)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,16.1,17.1,18.1,19.1/rA:33O1O1O1O1NN2NNC3CCC3C3CCC3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s5;s1s2;s3s4;s6;s9;s9;s5;s7s12;s10;s11;s12;s13;s8s17;s16s18;s10;s10;s11;s11;s5;s14;s14;s14;s15;s15;s15;s16;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.156737 0.000000 6.159290 7.029476 0.000000 4.775867 6.207949 2.164054 0.000000 4.135328 2.580913 6.314280 6.334761 0.000000 5.518507 3.881906 6.900718 7.289105 1.386089 0.000000 1.216126 1.237653 5.985326 5.005220 2.922388 4.306082 0.000000 4.986238 6.024657 1.220869 1.220529 5.666257 6.459760 4.914987 0.000000 6.313924 4.404269 8.198939 8.541560 2.337566 1.305866 5.106369 7.744614 0.000000 7.768122 5.904954 8.938720 9.573160 3.685672 2.376991 6.553728 8.659689 1.513933 0.000000 6.250526 4.142833 9.200602 9.245063 2.943220 2.533902 5.123725 8.594909 1.509056 2.578494 0.000000 3.625121 2.825997 4.965700 4.989003 1.373420 2.376926 2.543349 4.293290 3.572728 4.746028 4.311550 0.000000 2.299480 2.307462 4.730570 4.147326 2.434941 3.697928 1.450350 3.775178 4.771816 6.069986 5.208016 1.438757 0.000000 8.579052 6.726564 9.614596 10.312038 4.581096 3.370517 7.382035 9.384225 2.507512 1.525398 3.176783 5.601180 6.904306 0.000000 5.647086 3.512059 9.341877 9.129481 3.109728 3.165374 4.623593 8.611917 2.533665 3.695972 1.525408 4.402220 5.007904 4.595151 0.000000 4.767003 4.256191 4.096935 4.720943 2.458052 2.805522 3.826902 3.749644 4.104295 4.912536 5.186453 1.438346 2.468281 5.703158 5.502841 0.000000 2.687397 3.561540 3.556551 2.734347 3.717516 4.842433 2.442303 2.474529 6.017415 7.208378 6.577336 2.465663 1.413748 8.009453 6.410927 2.816802 0.000000 4.072940 4.731820 2.301562 2.302142 4.199867 5.030058 3.725626 1.466598 6.304845 7.281216 7.130999 2.826866 2.429409 8.042257 7.159895 2.421144 1.385693 0.000000 4.945862 5.014212 2.731166 3.587108 3.701552 4.172109 4.276849 2.496287 5.470515 6.236858 6.522204 2.444545 2.828072 6.974609 6.763819 1.366716 2.444614 1.428945 0.000000 7.966319 6.281005 8.388294 9.230981 3.851309 2.470482 6.757154 8.236825 2.174087 1.114163 3.516313 4.658654 6.061423 2.168990 4.472466 4.518882 7.053314 6.931969 5.760060 0.000000 8.307561 6.355747 9.782250 10.361460 4.360204 3.149691 7.109747 9.476204 2.149981 1.110521 2.785210 5.493811 6.754424 2.182112 3.639659 5.753474 7.943389 8.085358 7.081084 1.770280 0.000000 7.326374 5.197897 10.212366 10.333403 4.015805 3.401870 6.217870 9.652588 2.160742 2.598626 1.111932 5.377731 6.316685 2.928894 2.162016 6.155053 7.679662 8.191540 7.508899 3.679032 2.502795 0.000000 5.989014 3.952914 9.132924 9.076489 3.038817 2.906031 4.917028 8.483066 2.149820 3.264346 1.113018 4.315828 5.080118 3.466062 2.176809 5.257948 6.427731 7.042851 6.531862 4.181588 3.686743 1.760318 0.000000 3.739704 1.812499 7.037610 6.770120 1.058603 2.131357 2.555931 6.259604 2.606841 4.100359 2.627583 2.112936 2.643201 4.963100 2.436233 3.415228 4.048891 4.811053 4.554830 4.489994 4.615197 3.736323 2.637167 0.000000 9.613474 7.777967 10.264502 11.119830 5.556262 4.269119 8.409091 10.134884 3.465106 2.173248 4.168723 6.510931 7.861816 1.097754 5.522037 6.457609 8.913379 8.838763 7.680212 2.488157 2.528343 3.773944 4.528696 5.994216 0.000000 8.693470 6.741210 10.328414 10.854386 4.908048 3.874242 7.527550 10.001708 2.799816 2.191284 2.908994 6.054743 7.245493 1.095989 4.364854 6.369568 8.438146 8.622474 7.668995 3.100616 2.553708 2.394596 3.056690 5.073335 1.766576 0.000000 8.305971 6.609505 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1.473008 6.331961 7.379398 7.056649 2.839898 2.423148 8.211854 7.381443 2.434132 1.398634 0.000000 5.018137 5.081426 2.773867 3.663655 3.714096 4.193465 4.287057 2.502386 5.514767 6.360542 6.487591 2.462958 2.827786 7.190273 6.932561 1.390793 2.462565 1.425110 0.000000 8.086427 6.274365 8.560771 9.420471 3.859897 2.466093 6.801838 8.370889 2.142285 1.103675 3.511580 4.727221 6.137948 2.187381 4.281030 4.617558 7.161636 7.045532 5.891270 0.000000 8.390020 6.311999 9.919832 10.499621 4.371862 3.190420 7.128608 9.566923 2.148597 1.108861 2.787936 5.542059 6.806044 2.183344 3.302776 5.824842 8.014401 8.161582 7.178918 1.787495 0.000000 7.116663 4.859430 10.183030 10.237269 3.869111 3.368616 5.969743 9.540550 2.147896 2.655372 1.104075 5.236429 6.140067 2.918493 2.181571 6.074062 7.519514 8.069661 7.443842 3.721728 2.651855 0.000000 5.406913 3.175413 8.948321 8.748803 2.658052 2.801794 4.291466 8.173294 2.186029 3.455145 1.108576 3.944738 4.606165 3.890208 2.191342 5.035914 6.001708 6.716125 6.316233 4.290093 3.820041 1.768939 0.000000 3.765720 1.768076 7.045038 6.759887 1.039441 2.168984 2.512417 6.207582 2.615120 4.120476 2.530595 2.047198 2.595147 4.964377 2.917207 3.352967 4.000709 4.754732 4.508599 4.509263 4.654891 3.580771 2.082722 0.000000 9.691585 7.694073 10.596796 11.411436 5.604389 4.331930 8.425858 10.393994 3.502076 2.194470 4.260463 6.636905 7.968549 1.104304 5.362235 6.674803 9.079173 9.058614 7.948619 2.529048 2.506361 3.790143 4.945965 6.008709 0.000000 8.647068 6.541106 10.549462 11.013734 4.892198 3.905441 7.433781 10.139297 2.831110 2.216891 3.023838 6.090368 7.249382 1.105275 4.315804 6.492744 8.489293 8.729996 7.832383 3.118265 2.561554 2.341687 3.533090 5.019783 1.784622 0.000000 8.379544 6.530866 9.293328 10.007740 4.458438 3.349165 7.146295 9.033885 2.833980 2.200318 3.717409 5.376633 6.647388 1.103988 5.111027 5.446145 7.709304 7.712020 6.682268 2.531721 3.104789 3.522399 4.063200 4.907028 1.788710 1.788579 0.000000 5.285464 3.253450 8.776133 8.533199 2.913533 3.178648 4.237947 7.992134 2.856575 4.029084 2.220108 3.991013 4.544413 5.195878 1.104225 5.050225 5.863461 6.580192 6.243108 4.577062 3.947139 3.113812 2.569943 2.419742 6.060962 5.127804 5.635181 0.000000 7.039850 4.923431 10.038229 10.064197 4.051387 3.682248 5.944297 9.394031 2.814640 3.347514 2.208016 5.276395 6.103570 4.488595 1.104494 6.087836 7.419836 7.964419 7.385673 4.031758 2.810214 2.543921 3.114084 3.792743 5.133925 4.365662 5.234312 1.785812 0.000000 6.308480 4.140863 10.383163 10.045786 4.205498 4.310417 5.367514 9.558244 3.506382 4.436788 2.196446 5.434729 5.931360 5.245209 1.103733 6.556867 7.311600 8.126264 7.806510 5.285722 4.143979 2.505693 2.514625 3.530366 6.063625 4.819838 5.841904 1.783195 1.787739 0.000000 5.805096 4.944683 4.841993 5.788779 2.645635 2.415532 4.700971 4.670666 3.684459 4.281480 4.932785 2.163908 3.443481 5.143205 5.550720 1.091215 3.932374 3.437136 2.171362 3.734859 5.130241 5.769187 5.024641 3.673769 5.835949 5.886751 4.724514 5.107934 5.839649 6.546870 0.000000 2.378381 3.953275 3.985924 2.451306 4.634806 5.863421 2.639551 2.701874 6.954727 8.267055 7.234073 3.478654 2.175200 9.090443 7.371434 3.934419 1.092936 2.173300 3.456341 8.193224 8.955894 8.272362 6.666951 4.706982 10.065938 9.375595 8.672053 6.489814 8.142597 7.862492 5.025297 0.000000 6.075524 6.161164 2.424466 3.980215 4.611327 4.853923 5.378875 2.696133 6.163951 6.808946 7.280028 3.462264 3.920302 7.595757 7.764437 2.171883 3.437834 2.175028 1.093072 6.190473 7.641232 8.186454 7.192577 5.482561 8.244696 8.342925 7.044140 7.116535 8.121774 8.693301 2.533208 4.340347 0.000000 0.6402828 0.1812599 0.1460737 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= 209 209 209 209 209 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 10153 NPrTT= 52444 LenC2= 8663 LenP2D= 27881. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 3.27D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 208 208 209 209 209 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -945.529312360916 -945.725981913571 -0.196669552655 -945.902715678224 -0.176733764653 -942.035530186693 3.867185491531 -945.470713383618 -3.435183196925 -946.047046310433 -0.576332926814 -946.078642402479 -0.031596092047 -946.082395690832 -0.003753288353 -946.092080495658 -0.009684804827 -946.092946598655 -0.000866102996 -946.092987119627 -0.000040520972 -946.092990183615 -0.000003063988 -946.093023032869 -0.000032849254 -946.093021812920 0.000001219949 -946.093023320053 -0.000001507133 -946.093023282699 0.000000037354 -946.093023380451 -0.000000097752 -946.093023392036 -0.000000011585 -946.093023392699 -0.000000000663 -946.093023392873 -0.000000000175 -946.093023392893 -0.000000000020 -946.093023393 21 9.431065269710e+02 -5.037407635428e+03 1.734592923085e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339680. IVT= 163804 IEndB= 163804 NGot= 402653184 MDV= 117565125 LenX= 117565125 LenY= 117517160 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.41469694e+00 -7.34464442e-01 -1.47300949e-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 31 32 33 8 8 8 8 7 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 1 0.072903134 0.067076574 -0.006698779 -0.090764489 0.021854977 -0.005619485 0.023577609 -0.094594989 0.014750675 0.062150799 0.075595632 -0.009875567 -0.016495860 0.012371958 -0.003769285 0.011326226 -0.012453577 0.005183386 0.014233245 -0.067825769 0.008820585 -0.067964992 0.017709291 -0.004316422 -0.009879137 -0.009484031 0.003453022 0.003697025 -0.004001881 0.013928285 -0.005891326 -0.000165839 -0.012093473 -0.003462667 0.008730924 -0.002405667 0.012607763 -0.022114589 0.003655932 -0.005513432 -0.006463700 -0.006981582 0.002965292 0.014026968 0.003666308 -0.025216263 0.001678417 -0.000662886 0.006418150 0.017981308 -0.002398546 -0.017892160 -0.009056292 0.000856939 0.025060714 -0.005210088 0.001841599 0.000761594 0.006268074 -0.004324753 -0.001323255 0.000762576 -0.002619820 0.005340052 -0.002591526 0.002052306 0.000992890 0.001417986 0.001492704 0.016566514 -0.017319623 0.001110143 -0.003285599 -0.003450583 0.001242813 -0.003548095 0.004394460 -0.002928873 0.004175433 -0.000617935 -0.001570419 -0.002655701 0.003674269 0.002138573 -0.000525767 -0.002181762 0.004535487 -0.002059759 0.002596169 -0.001880282 0.000171595 0.004236634 -0.000918199 -0.005090581 -0.005819898 0.000804352 -0.001378954 0.002975865 -0.000469071 0.094594989 0.023199564 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -946.127701503765 -946.127802208254 -0.000100704489 -946.127801030127 0.000001178127 -946.127802769646 -0.000001739520 -946.127825093715 -0.000022324069 -946.127819973940 0.000005119775 -946.127825345383 -0.000005371444 -946.127825437780 -0.000000092397 -946.127825467755 -0.000000029974 -946.127825507172 -0.000000039417 -946.127825508684 -0.000000001512 -946.127825508782 -0.000000000098 -946.127825508786 -0.000000000004 -946.127825508775 0.000000000010 -946.127825509 14 9.419365401032e+02 -4.996695699563e+03 1.715068659869e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339680. IVT= 163804 IEndB= 163804 NGot= 402653184 MDV= 117565125 LenX= 117565125 LenY= 117517160 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= 23871 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V 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0.88685 -0.13191 -0.06117 0.22113 1.17426 0.81438 0.72706 0.68152 0.91724 0.91257 0.86969 0.21574 0.21229 0.14626 1.17425 0.81439 0.72513 0.68974 0.93117 0.89378 0.87596 0.22042 0.18542 0.14788 1.17432 0.81409 0.75106 0.55635 0.94370 0.90386 0.78704 0.04829 0.09552 0.22298 1.17436 0.81397 0.75575 0.61332 0.93491 0.94641 0.74019 0.16812 0.16541 0.18556 1.17433 0.81401 0.76345 0.36273 0.78597 0.93872 0.86801 -0.08450 -0.26414 0.19600 1.17441 0.81400 0.75779 0.57607 0.92401 0.94246 0.73935 0.09930 0.13601 0.20499 0.51044 0.25002 0.51022 0.27839 0.51243 0.25506 0.51121 0.25621 0.46503 0.16722 0.51009 0.25765 0.51142 0.27615 0.50992 0.25565 0.51043 0.26167 0.50984 0.26736 0.50937 0.25254 0.50664 0.19274 0.49636 0.16826 0.50514 0.20253 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 31 32 33 O O O O N 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 H -0.188189 -0.272040 -0.212602 -0.207321 -0.433213 -0.022841 0.023097 0.015776 0.204321 -0.488275 -0.514541 0.303806 0.259339 -0.671015 -0.658143 -0.297209 -0.497984 0.445416 -0.368387 0.239543 0.211383 0.232510 0.232588 0.367745 0.232253 0.212429 0.234431 0.227905 0.222806 0.238089 0.300622 0.335375 0.292325 0.00000 -3.63606915e+00 -8.97921600e-01 2.68220617e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -9.2420 -2.2823 0.0682 9.5198 -122.6721 -122.5256 -111.5757 3.8373 -1.4100 4.2949 -3.7476 -3.6012 7.3488 3.8373 -1.4100 4.2949 -253.4415 -46.2722 15.5551 -20.2911 25.4722 -17.2417 14.7014 2.7339 20.0013 8.2253 -7602.8016 -1987.2942 -339.0494 146.4903 -307.0723 -71.4522 140.1053 -213.6701 91.9965 -1507.5571 -1203.6819 -374.8806 74.6428 -74.4271 -27.6618 0 -946.1278255 5.319E-9 2.287E-5 -2.786249,-2.6773871,5.463636,2.8529641,-1.0483086,3.193183 C01 [X(C11H14N4O4)] -3.6360692 -0.8979216 0.0268221 @ -0.000002538 -0.000008592 -0.000022264 0.000016291 -0.000012260 -0.000010382 0.000007066 0.000018289 0.000007192 0.000012823 -0.000000028 0.000003660 0.000038894 0.000009834 0.000074736 -0.000013658 -0.000005405 -0.000026813 -0.000022776 0.000007148 0.000027590 -0.000047361 -0.000008419 0.000005007 0.000004684 -0.000049585 -0.000080691 -0.000002554 0.000032437 0.000097200 0.000017384 0.000013176 0.000035392 -0.000013113 0.000028766 0.000004265 -0.000023274 -0.000044575 -0.000008647 0.000008112 -0.000006332 -0.000032420 -0.000002110 0.000012619 0.000005455 -0.000018701 0.000009002 0.000006930 0.000034981 0.000049231 -0.000019352 -0.000000201 -0.000027977 0.000012573 0.000021064 0.000006594 0.000004174 0.000001498 -0.000003307 -0.000001225 -0.000000541 -0.000007835 -0.000013163 -0.000002756 0.000006887 -0.000003240 0.000012825 -0.000004993 -0.000010081 -0.000018548 0.000010811 -0.000054886 0.000002644 0.000003024 0.000012763 0.000003944 -0.000008550 0.000005018 0.000000898 -0.000002074 0.000015456 -0.000001065 -0.000005078 -0.000015641 0.000005139 0.000003977 -0.000017283 -0.000004035 -0.000002470 -0.000020095 -0.000001269 -0.000007534 0.000006155 -0.000003115 -0.000009646 0.000001019 -0.000010633 0.000002866 0.000011596 252.14209999999986 AuxInfo=1/0/N:14,15,10,11,19,16,17,9,18,12,13,6,5,8,7,3,4,1,2/E:(1,2)(3,4)(16,17)(18,19)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,16.1,17.1,18.1,19.1/rA:33O1O1O1O1NN2NNC3CCC3C3CCC3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s5;s1s2;s3s4;s6;s9;s9;s5;s7s12;s10;s11;s12;s13;s8s17;s16s18;s10;s10;s11;s11;s5;s14;s14;s14;s15;s15;s15;s16;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000219591 EM64L-G09RevD.01 27-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C11H14N4O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 252.14209999999986 0 1 AuxInfo=1/0/N:14,15,10,11,19,16,17,9,18,12,13,6,5,8,7,3,4,1,2/E:(1,2)(3,4)(16,17)(18,19)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,16.1,17.1,18.1,19.1/rA:33O1O1O1O1NN2NNC3CCC3C3CCC3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s5;s1s2;s3s4;s6;s9;s9;s5;s7s12;s10;s11;s12;s13;s8s17;s16s18;s10;s10;s11;s11;s5;s14;s14;s14;s15;s15;s15;s16;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28894.inp" -scrdir="/scratch/" chk=000219591-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 000219591 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 16 16 16 16 14 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 1 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 2 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 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 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| 0.000177 0.000047 0.059820 0.022395 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.403895e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1393.5626469838 218 512 218 70 70 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 33 33 33 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 0 0 0 252.14209999999986 AuxInfo=1/0/N:14,15,10,11,19,16,17,9,18,12,13,6,5,8,7,3,4,1,2/E:(1,2)(3,4)(16,17)(18,19)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,16.1,17.1,18.1,19.1/rA:33O1O1O1O1NN2NNC3CCC3C3CCC3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s5;s1s2;s3s4;s6;s9;s9;s5;s7s12;s10;s11;s12;s13;s8s17;s16s18;s10;s10;s11;s11;s5;s14;s14;s14;s15;s15;s15;s16;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.277738 0.000000 6.278154 7.176407 0.000000 4.803526 6.319895 2.285940 0.000000 4.231425 2.601879 6.383263 6.408404 0.000000 5.630338 3.908582 6.966631 7.380153 1.399465 0.000000 1.286908 1.318562 6.062860 5.033731 2.946568 4.345945 0.000000 5.027298 6.107318 1.294899 1.292706 5.686694 6.489968 4.921904 0.000000 6.365681 4.339784 8.287234 8.627271 2.320910 1.322362 5.092150 7.782736 0.000000 7.849451 5.854731 9.105179 9.736437 3.697386 2.406630 6.568143 8.776182 1.515478 0.000000 6.136889 3.896275 9.207877 9.206282 2.844481 2.532724 4.959217 8.529610 1.523284 2.612200 0.000000 3.702892 2.860989 5.039631 5.060599 1.373841 2.398369 2.545156 4.312876 3.578959 4.804561 4.217370 0.000000 2.375895 2.389424 4.792048 4.181300 2.463589 3.739322 1.460355 3.769918 4.784459 6.127498 5.096402 1.447313 0.000000 8.629908 6.624586 9.885291 10.545084 4.613390 3.424570 7.373689 9.584610 2.553249 1.553560 3.290340 5.696445 6.979203 0.000000 6.108653 3.925804 9.567728 9.419901 3.386928 3.322667 5.031578 8.827243 2.556746 3.525995 1.557394 4.646288 5.338877 4.535457 0.000000 4.840784 4.291394 4.164245 4.809458 2.442922 2.802676 3.826184 3.775350 4.124057 5.006501 5.133780 1.435572 2.465225 5.877340 5.646718 0.000000 2.734967 3.644607 3.633133 2.769322 3.749250 4.888401 2.446113 2.477037 6.044593 7.293996 6.480052 2.490289 1.412452 8.133554 6.706365 2.841485 0.000000 4.133544 4.809682 2.369165 2.376209 4.213732 5.053200 3.733853 1.473008 6.331960 7.379398 7.056650 2.839898 2.423148 8.211854 7.381443 2.434132 1.398635 0.000000 5.018138 5.081426 2.773867 3.663655 3.714096 4.193465 4.287058 2.502386 5.514766 6.360542 6.487591 2.462958 2.827785 7.190273 6.932561 1.390793 2.462565 1.425110 0.000000 8.086427 6.274365 8.560770 9.420471 3.859897 2.466092 6.801838 8.370889 2.142285 1.103676 3.511580 4.727220 6.137947 2.187381 4.281030 4.617557 7.161636 7.045532 5.891270 0.000000 8.390020 6.311998 9.919832 10.499621 4.371861 3.190419 7.128608 9.566923 2.148597 1.108861 2.787936 5.542059 6.806044 2.183344 3.302775 5.824842 8.014401 8.161582 7.178918 1.787496 0.000000 7.116663 4.859431 10.183029 10.237269 3.869111 3.368615 5.969744 9.540550 2.147897 2.655371 1.104075 5.236429 6.140067 2.918493 2.181571 6.074062 7.519515 8.069661 7.443842 3.721728 2.651854 0.000000 5.406913 3.175413 8.948322 8.748804 2.658052 2.801794 4.291466 8.173295 2.186030 3.455145 1.108576 3.944738 4.606166 3.890208 2.191342 5.035914 6.001708 6.716126 6.316234 4.290093 3.820041 1.768939 0.000000 3.765720 1.768076 7.045038 6.759887 1.039440 2.168983 2.512416 6.207582 2.615119 4.120476 2.530595 2.047198 2.595147 4.964377 2.917207 3.352966 4.000709 4.754732 4.508598 4.509262 4.654890 3.580772 2.082722 0.000000 9.691586 7.694073 10.596796 11.411437 5.604389 4.331930 8.425859 10.393995 3.502077 2.194471 4.260463 6.636905 7.968549 1.104304 5.362235 6.674803 9.079173 9.058614 7.948619 2.529049 2.506362 3.790143 4.945966 6.008709 0.000000 8.647069 6.541106 10.549462 11.013734 4.892198 3.905442 7.433781 10.139298 2.831111 2.216891 3.023839 6.090369 7.249382 1.105275 4.315804 6.492744 8.489294 8.729997 7.832383 3.118266 2.561554 2.341687 3.533091 5.019784 1.784622 0.000000 8.379543 6.530865 9.293327 10.007740 4.458437 3.349164 7.146294 9.033884 2.833980 2.200318 3.717408 5.376632 6.647387 1.103988 5.111027 5.446145 7.709303 7.712019 6.682267 2.531721 3.104788 3.522399 4.063199 4.907027 1.788711 1.788579 0.000000 5.285464 3.253450 8.776133 8.533200 2.913534 3.178647 4.237947 7.992134 2.856575 4.029084 2.220109 3.991013 4.544413 5.195878 1.104225 5.050225 5.863462 6.580192 6.243108 4.577061 3.947138 3.113813 2.569944 2.419742 6.060963 5.127805 5.635181 0.000000 7.039849 4.923431 10.038229 10.064197 4.051387 3.682247 5.944296 9.394031 2.814639 3.347514 2.208016 5.276395 6.103570 4.488594 1.104493 6.087836 7.419837 7.964419 7.385672 4.031759 2.810214 2.543921 3.114084 3.792743 5.133925 4.365662 5.234312 1.785812 0.000000 6.308480 4.140863 10.383163 10.045786 4.205499 4.310417 5.367514 9.558245 3.506382 4.436787 2.196446 5.434729 5.931361 5.245209 1.103734 6.556867 7.311601 8.126264 7.806510 5.285722 4.143978 2.505693 2.514626 3.530366 6.063626 4.819839 5.841904 1.783196 1.787739 0.000000 5.805096 4.944683 4.841992 5.788779 2.645635 2.415532 4.700971 4.670666 3.684459 4.281480 4.932785 2.163908 3.443481 5.143205 5.550720 1.091215 3.932374 3.437136 2.171362 3.734858 5.130241 5.769187 5.024642 3.673768 5.835950 5.886751 4.724513 5.107935 5.839649 6.546871 0.000000 2.378381 3.953275 3.985925 2.451306 4.634806 5.863421 2.639551 2.701875 6.954726 8.267054 7.234073 3.478654 2.175200 9.090443 7.371433 3.934419 1.092936 2.173300 3.456341 8.193223 8.955893 8.272362 6.666951 4.706981 10.065938 9.375595 8.672052 6.489813 8.142596 7.862492 5.025297 0.000000 6.075524 6.161164 2.424465 3.980215 4.611327 4.853923 5.378875 2.696133 6.163951 6.808946 7.280028 3.462264 3.920301 7.595757 7.764437 2.171883 3.437834 2.175028 1.093072 6.190473 7.641232 8.186454 7.192578 5.482561 8.244697 8.342925 7.044140 7.116535 8.121774 8.693302 2.533209 4.340347 0.000000 C11H14N4O4 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 0 0 0 252.14209999999986 AuxInfo=1/0/N:14,15,10,11,19,16,17,9,18,12,13,6,5,8,7,3,4,1,2/E:(1,2)(3,4)(16,17)(18,19)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,16.1,17.1,18.1,19.1/rA:33O1O1O1O1NN2NNC3CCC3C3CCC3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s5;s1s2;s3s4;s6;s9;s9;s5;s7s12;s10;s11;s12;s13;s8s17;s16s18;s10;s10;s11;s11;s5;s14;s14;s14;s15;s15;s15;s16;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6402828 0.1812599 0.1460737 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= 10153 NPrTT= 52444 LenC2= 8663 LenP2D= 27881. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 3.27D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 208 208 208 209 209 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -945.527199377951 -945.625814481219 -0.098615103268 -943.427249487140 2.198564994079 -945.744151263617 -2.316901776477 -945.990698111011 -0.246546847394 -945.827444446453 0.163253664558 -946.093173408197 -0.265728961744 -946.104610813380 -0.011437405183 -946.116899948565 -0.012289135185 -946.126934971346 -0.010035022781 -946.127670072370 -0.000735101024 -946.127735628451 -0.000065556082 -946.127786699291 -0.000051070840 -946.127789958181 -0.000003258890 -946.127775989460 0.000013968720 -946.127776007265 -0.000000017805 -946.127775893332 0.000000113933 -946.127776097887 -0.000000204555 -946.127776301098 -0.000000203211 -946.127776306336 -0.000000005238 -946.127776307192 -0.000000000857 -946.127776307368 -0.000000000176 -946.127776307440 -0.000000000072 -946.127776307424 0.000000000015 -946.127776307 24 9.419367831287e+02 -4.996696281891e+03 1.715069075471e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=290340040. IVT= 164164 IEndB= 164164 NGot= 402653184 MDV= 117564765 LenX= 117564765 LenY= 117516800 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= 23871 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 402652632 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=290185742. 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.04D-14 1.00D-09 XBig12= 1.55D+03 3.25D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.04D-14 1.00D-09 XBig12= 9.75D+02 7.81D+00. 99 vectors produced by pass 2 Test12= 1.04D-14 1.00D-09 XBig12= 2.44D+00 1.60D-01. 99 vectors produced by pass 3 Test12= 1.04D-14 1.00D-09 XBig12= 2.16D-03 4.86D-03. 73 vectors produced by pass 4 Test12= 1.04D-14 1.00D-09 XBig12= 4.86D-07 6.18D-05. 19 vectors produced by pass 5 Test12= 1.04D-14 1.00D-09 XBig12= 3.55D-11 8.71D-07. 2 vectors produced by pass 6 Test12= 1.04D-14 1.00D-09 XBig12= 1.47D-14 1.46D-08. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 490 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 210.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 343.938 -1.869 199.958 -0.716 -8.567 86.772 758.188 14.288 515.712 -7.391 -45.737 136.081 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2133.600S 2017-11-27T22:02:44.000+01:00 -18.81471 -18.81380 -18.79983 -18.79952 -14.22577 -14.21184 -14.08931 -14.06045 -10.01078 -9.99917 -9.98507 -9.97569 -9.96060 -9.95537 -9.94531 -9.93537 -9.92608 -9.91560 -9.91029 -1.12032 -1.10863 -0.97227 -0.96012 -0.95330 -0.85584 -0.81744 -0.77559 -0.74411 -0.72623 -0.71033 -0.67366 -0.64946 -0.62411 -0.59494 -0.58666 -0.56224 -0.53981 -0.51997 -0.49826 -0.48370 -0.48106 -0.47652 -0.47081 -0.46942 -0.44734 -0.43741 -0.42782 -0.42602 -0.41958 -0.41028 -0.40334 -0.40053 -0.37726 -0.36237 -0.35784 -0.35274 -0.34910 -0.34171 -0.32531 -0.32169 -0.28855 -0.28358 -0.28274 -0.27812 -0.26646 -0.26322 -0.25742 -0.24511 -0.23870 -0.22030 -0.15266 -0.13798 -0.07890 -0.06124 -0.03735 0.03069 0.04396 0.06356 0.06790 0.07088 0.07962 0.08382 0.09998 0.10528 0.11407 0.11749 0.12504 0.13135 0.13759 0.14092 0.14649 0.15013 0.15221 0.15878 0.16088 0.16554 0.16710 0.17884 0.18259 0.19635 0.19895 0.19979 0.22191 0.22765 0.23357 0.23608 0.24409 0.25591 0.26217 0.27113 0.27821 0.28052 0.29725 0.29865 0.29967 0.30882 0.31170 0.32717 0.33536 0.34280 0.34800 0.35616 0.35927 0.36742 0.37255 0.37559 0.38122 0.39494 0.40551 0.41924 0.43032 0.43598 0.44566 0.45972 0.46492 0.47728 0.48980 0.49629 0.50835 0.51890 0.52847 0.54124 0.54996 0.55769 0.57911 0.59197 0.59711 0.60620 0.61826 0.63153 0.64616 0.65434 0.66922 0.67081 0.68271 0.68593 0.70880 0.72434 0.74032 0.79260 0.81038 0.82224 0.83711 0.85794 0.87749 0.88847 0.92408 0.92815 0.94149 0.94462 0.96198 0.97817 0.99302 1.03132 1.04475 1.05239 1.07035 1.07216 1.08233 1.09179 1.09250 1.09922 1.10932 1.16610 1.19257 1.21917 1.24505 1.27480 1.31395 1.34671 1.37642 1.39511 1.42930 1.45698 1.49873 1.55521 1.59784 1.74092 1.77651 22.21268 22.40590 22.52497 22.54532 22.55407 22.58751 22.61252 22.62026 22.63691 22.67088 22.72876 31.32451 31.35315 31.47546 31.50838 41.44496 41.44922 41.53996 41.56589 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 31 32 33 O O O O N 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 H -0.188203 -0.272053 -0.212610 -0.207330 -0.433245 -0.022942 0.023088 0.015730 0.204498 -0.488319 -0.514563 0.303983 0.259574 -0.671084 -0.658184 -0.297451 -0.498124 0.445538 -0.368394 0.239548 0.211400 0.232508 0.232581 0.367721 0.232265 0.212460 0.234431 0.227913 0.222802 0.238099 0.300657 0.335392 0.292316 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O O O N N N N C C C C C C C C C C C -0.188203 -0.272053 -0.212610 -0.207330 -0.065524 -0.022942 0.023088 0.015730 0.204498 -0.037371 -0.049474 0.303983 0.259574 0.008072 0.030630 0.003206 -0.162731 0.445538 -0.076078 0.00000 -3.64906565e+00 -8.31372945e-01 1.46057122e-01 3.43937658e+02 -1.86881105e+00 1.99957748e+02 -7.16154044e-01 -8.56697394e+00 8.67724315e+01 -7.2040 -1.3820 -0.0010 -0.0007 -0.0006 4.4709 28.6999 39.4543 54.7154 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.6263 39.4141 54.7115 61.0397 67.8339 78.1188 90.2599 126.3251 157.8057 163.5387 177.2361 191.0568 213.4170 224.9235 253.0209 288.0361 308.4370 324.6659 365.3315 390.7332 401.9803 440.9229 452.9752 505.4702 515.3543 536.8099 606.7983 642.3371 652.4136 662.8886 676.1428 706.0242 725.4251 751.8047 759.4245 784.5094 802.6039 814.6381 852.3351 863.5028 888.3326 944.1855 963.3655 986.9863 1011.8485 1018.2519 1033.5731 1041.0897 1051.9672 1073.7014 1098.9613 1118.7219 1136.2028 1166.1814 1210.9203 1222.9755 1231.8387 1249.5260 1267.5191 1299.2726 1309.7198 1319.8590 1341.3477 1360.5234 1385.1181 1390.9554 1398.0165 1448.6891 1457.6108 1468.4193 1475.6123 1477.2107 1482.9972 1484.0710 1501.0871 1517.3469 1576.3701 1585.6506 1624.1281 2980.8902 2983.4503 2987.2468 2992.2687 3053.1573 3062.7660 3087.1620 3091.5712 3094.4636 3095.3449 3180.0961 3189.1628 3201.4907 3240.5306 4.0099 4.4722 5.5712 9.2315 2.8692 8.8541 3.1213 3.6594 5.5833 5.3392 2.4007 1.2231 1.7768 3.8698 2.3952 3.6999 6.2867 6.2954 6.8246 4.1660 5.9187 3.7008 4.7630 8.4427 3.5963 3.9439 5.4659 6.4461 7.8933 4.1467 7.4542 7.8198 4.8651 7.7550 2.8268 1.2064 1.5203 1.2483 2.9709 1.4213 6.4898 1.9569 1.4062 2.9202 1.3156 3.1391 1.6416 1.9408 2.0940 1.7340 3.7074 1.9174 1.3614 8.8293 3.8235 1.8609 1.8367 1.2205 1.4989 1.9213 1.4138 1.9803 4.0918 6.7396 2.4066 1.4143 1.3041 5.3331 1.0996 1.8532 1.0514 1.0444 1.1436 1.0805 1.5040 2.6063 4.9124 6.9834 7.3598 1.0638 1.0652 1.0360 1.0350 1.0962 1.0970 1.0991 1.1011 1.1013 1.1004 1.0896 1.0919 1.0961 1.0787 0.0019 0.0041 0.0098 0.0203 0.0078 0.0318 0.0150 0.0344 0.0819 0.0841 0.0444 0.0263 0.0477 0.1153 0.0903 0.1809 0.3524 0.3910 0.5367 0.3747 0.5635 0.4239 0.5758 1.2709 0.5628 0.6696 1.1858 1.5670 1.9795 1.0736 2.0078 2.2966 1.5084 2.5825 0.9605 0.4375 0.5770 0.4881 1.2716 0.6244 3.0174 1.0279 0.7689 1.6760 0.7936 1.9176 1.0333 1.2394 1.3653 1.1778 2.6380 1.4138 1.0355 7.0747 3.3033 1.6399 1.6421 1.1228 1.4188 1.9109 1.4289 2.0326 4.3376 7.3501 2.7204 1.6122 1.5017 6.5945 1.3765 2.3543 1.3488 1.3428 1.4818 1.4021 1.9967 3.5354 7.1921 10.3451 11.4382 5.5691 5.5861 5.4471 5.4601 6.0206 6.0630 6.1719 6.2009 6.2135 6.2120 6.4921 6.5433 6.6189 6.6738 0.3228 0.6259 0.1733 0.3186 0.2892 1.3781 0.1642 2.1318 1.8521 2.6199 2.3242 0.4308 1.3778 2.0078 3.4749 2.8251 0.2038 2.4171 0.0840 0.7072 2.0782 0.0852 2.1025 6.3289 12.8400 26.3951 1.2072 3.3988 16.2194 1.3466 9.5125 7.9442 1.2953 10.8783 0.4298 1.3998 25.4108 78.5993 1.5190 23.6765 6.8165 5.3293 24.0663 21.0652 0.1124 33.2051 5.6491 32.5382 28.5323 10.7598 65.1392 14.9922 44.3366 367.5776 393.2674 32.4071 141.7668 4.8445 10.3889 97.4703 0.5967 45.3772 200.0142 66.3471 17.9694 6.4474 23.0369 1.2041 14.7826 14.7153 3.7287 14.7460 3.6863 13.6248 75.8757 92.3254 49.9190 115.4863 436.7868 25.3943 14.3825 45.6893 26.1687 11.6483 0.6634 49.4524 17.1875 18.1156 69.0361 3.1168 19.6522 0.0396 65.2064 8 8 8 8 7 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 1 0.01 0.02 0.14 0.01 0.02 0.09 -0.01 -0.03 -0.11 0.00 -0.03 -0.08 0.00 0.01 0.05 0.00 0.02 0.09 0.01 0.01 0.10 0.00 -0.02 -0.08 0.00 0.01 0.00 0.00 0.02 0.08 0.00 -0.02 -0.18 0.00 0.01 0.05 0.01 0.01 0.05 0.07 -0.14 0.08 -0.11 0.12 -0.26 0.00 0.01 0.02 0.00 0.00 0.02 0.00 -0.01 -0.02 0.00 0.00 -0.01 -0.01 0.07 0.20 -0.04 0.09 0.01 0.03 -0.07 -0.24 0.05 -0.09 -0.19 0.01 0.02 0.05 0.07 -0.13 0.14 0.08 -0.20 -0.04 0.11 -0.22 0.16 -0.14 0.19 -0.20 -0.15 0.19 -0.25 -0.13 0.09 -0.40 -0.01 0.01 0.03 0.01 0.00 0.02 -0.01 -0.01 -0.03 -0.02 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