Gaussian 09 GINC-KIMIK2022 CBGUSER 000065970 EM64L-G09RevD.01 31-May-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 322.2201999999998 0 1 AuxInfo=1/0/N:22,23,18,19,20,21,16,17,14,13,12,11,25,24,15,2,4,6,3,5,8,10,7,9,1/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,18.2,19.2,20.2,22.2,24.2,25.1/rA:36O1NN2N2N2N2NNN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s3;s4;s5s7;s6s8;s2;;;;s1s2s12;s11;s11;s12;s12;s13s16;s13s17;s14s18;s14s19;s3s5s13;s4s6s14;s2;s16;s17;s18;s19;s20;s21;s22;s23;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20058.inp" -scrdir="/scratch/" chk=000065970.chk nprocshared=4 mem=7GB #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 000065970 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 16 14 14 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R34 R35 R36 R37 R38 R39 1 2 2 2 3 3 4 4 5 5 6 6 7 7 8 8 11 11 12 12 12 13 13 13 14 14 14 16 16 17 17 18 18 19 19 20 21 22 23 15 11 15 26 7 24 8 25 9 24 10 25 9 35 10 36 16 17 15 18 19 20 21 24 22 23 25 20 27 21 28 22 29 23 30 31 32 33 34 1.2416 1.4166 1.402 1.0164 1.3404 1.3338 1.3404 1.3339 1.3275 1.3617 1.3273 1.3617 1.3402 1.0144 1.3403 1.0144 1.3843 1.3843 1.4541 1.3948 1.3949 1.3948 1.3949 1.4361 1.3949 1.3948 1.436 1.3949 1.0864 1.3949 1.0795 1.3948 1.086 1.3949 1.087 1.0871 1.0873 1.0872 1.0871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A56 A57 A58 A59 A60 11 11 15 7 8 9 10 3 3 9 4 4 10 5 6 2 2 16 15 15 18 20 20 21 22 22 23 1 1 2 11 11 20 11 11 21 12 12 22 12 12 23 13 13 16 13 13 17 14 14 18 14 14 19 3 3 5 4 4 6 2 2 2 3 4 5 6 7 7 7 8 8 8 9 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 15 26 26 24 25 24 25 9 35 35 10 36 36 7 8 16 17 17 18 19 19 21 24 24 23 25 25 2 12 12 20 27 27 21 28 28 22 29 29 23 30 30 16 31 31 17 32 32 18 33 33 19 34 34 5 13 13 6 14 14 128.5032 113.3066 118.1424 99.1866 99.1924 105.8876 105.8943 116.1067 121.9539 121.9394 116.0985 121.9648 121.9367 104.5238 104.528 119.2281 119.2367 121.5352 120.0013 120.0051 119.9936 120.0002 120.0209 119.9788 119.9977 120.0382 119.9641 125.0265 119.079 115.8835 119.232 121.3434 119.4246 119.2315 125.193 115.5755 120.0109 122.6676 117.2782 119.9963 121.16 118.843 120.0019 121.9844 118.0137 119.9993 121.6187 118.382 119.996 121.9487 118.0531 120.0055 121.6988 118.2957 114.2952 123.4459 122.2588 114.2867 123.4466 122.2666 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D85 D86 15 15 26 26 11 11 26 26 24 24 7 7 25 25 8 8 24 9 9 25 10 10 3 35 4 36 2 2 17 17 2 2 16 16 18 18 19 19 15 15 19 19 15 15 18 18 21 21 24 24 20 20 24 24 20 20 21 21 23 23 25 25 22 22 25 25 22 22 23 23 11 11 27 27 11 11 28 28 12 12 29 29 12 12 30 30 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 11 11 11 11 15 15 15 15 7 7 24 24 8 8 25 25 9 24 24 10 25 25 9 9 10 10 16 16 16 16 17 17 17 17 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 24 24 24 24 22 22 22 22 23 23 23 23 25 25 25 25 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 16 17 16 17 1 12 1 12 9 35 5 13 10 36 6 14 7 3 13 8 4 14 5 5 6 6 20 27 20 27 21 28 21 28 1 2 1 2 22 29 22 29 23 30 23 30 16 31 16 31 17 32 17 32 3 5 3 5 18 33 18 33 19 34 19 34 4 6 4 6 13 31 13 31 13 32 13 32 14 33 14 33 14 34 14 34 -179.9971 -0.037 -2.5918 177.3683 -0.007 -178.7839 -177.3044 3.9186 -0.0202 -179.9911 0.0177 -179.9277 -0.0214 -179.9836 0.0098 -179.9187 -0.003 -0.01 179.9361 -0.0161 0.0041 179.9335 0.0154 179.9863 0.025 179.9872 179.9634 -0.0521 0.0042 179.9887 -179.9541 0.0263 0.005 179.9855 -151.8234 27.0307 28.1412 -153.0048 179.9682 2.428 0.0037 -177.5365 -179.9678 0.351 -0.0032 -179.6845 0.0226 -179.9997 -179.9634 0.0143 -0.0132 -179.9985 179.9728 -0.0125 0.0102 -179.9309 -179.9758 0.0831 0.0123 179.4683 -179.9674 -0.5113 -0.0119 179.9255 179.9678 -0.0948 -0.0045 -179.9274 -179.9841 0.093 -0.018 -179.9966 179.9972 0.0186 -0.0005 179.9852 -179.9828 0.0029 -0.0082 -179.4851 177.6621 -1.8149 0.0073 -179.9322 179.6959 -0.2436 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 195 216 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 36 36 36 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= 14878 NPrTT= 78373 LenC2= 10854 LenP2D= 34665. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 4.90D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00503 0.01468 0.01576 0.01607 0.01612 0.01621 0.01923 0.01968 0.01983 0.01991 0.02002 0.02034 0.02084 0.02085 0.02133 0.02154 0.02156 0.02156 0.02157 0.02157 0.02157 0.02158 0.02159 0.02162 0.02167 0.02183 0.02204 0.02213 0.02232 0.02260 0.02342 0.02523 0.04663 0.12632 0.15395 0.15961 0.15997 0.16000 0.16000 0.16001 0.16005 0.16010 0.16025 0.16080 0.21835 0.21990 0.22229 0.22945 0.23122 0.23447 0.23602 0.23804 0.24413 0.24968 0.24983 0.24995 0.25000 0.25001 0.25183 0.25477 0.28445 0.32110 0.35129 0.35141 0.35146 0.35158 0.35211 0.35222 0.35396 0.35793 0.37176 0.39902 0.40109 0.41608 0.42256 0.42552 0.42635 0.42911 0.43657 0.44839 0.45243 0.45247 0.45343 0.45988 0.46450 0.46544 0.46562 0.46680 0.46773 0.47601 0.47732 0.48284 0.50163 0.52487 0.53241 0.53562 0.54988 0.57410 0.57914 0.59362 0.62858 0.86063 RFO step: Lambda=-1.60360759D-07. 1 2 3 0.00157022 0.00000102 0.00000000 0.00000070 0.00000024 0.00000024 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 R34 R35 R36 R37 R38 R39 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 A56 A57 A58 A59 A60 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 D85 D86 2.39768 2.68240 2.64454 1.93219 2.58460 2.60013 2.58057 2.59815 2.55465 2.65713 2.55385 2.65395 2.62685 1.92614 2.62959 1.92679 2.69115 2.68826 2.84905 2.68642 2.68168 2.68481 2.68215 2.76417 2.68281 2.68482 2.76883 2.65049 2.07435 2.65790 2.06109 2.65877 2.07277 2.65568 2.06798 2.06830 2.06833 2.06832 2.06770 2.24573 2.00867 2.02765 1.76776 1.76776 1.87640 1.87603 2.00578 2.14278 2.13462 2.00563 2.14363 2.13393 1.82271 1.82167 2.04465 2.15378 2.08474 2.16006 2.04617 2.07645 2.07727 2.10592 2.09999 2.08627 2.10263 2.09423 2.15379 2.12076 2.00851 2.10526 2.09192 2.08601 2.08533 2.08358 2.11426 2.10416 2.11208 2.06582 2.10718 2.06203 2.11395 2.09786 2.08524 2.10008 2.11589 2.07513 2.09216 2.09654 2.08312 2.10347 2.09543 2.07850 2.10925 1.95213 2.17173 2.15933 1.95370 2.17081 2.15868 -3.11124 0.03472 -0.02321 3.12275 0.06443 -3.09400 -3.02311 0.10165 0.00020 -3.14115 -0.00012 -3.14153 0.00016 -3.14090 -0.00006 3.14143 0.00010 0.00001 3.14142 0.00014 -0.00005 -3.14155 -0.00020 3.14116 -0.00019 3.14087 -3.13490 0.00627 0.00250 -3.13952 3.13277 -0.01544 -0.00435 3.13062 -2.72438 0.43370 0.38293 -2.74218 3.12723 0.03734 0.02048 -3.06941 -3.13531 -0.00081 -0.02630 3.10821 -0.00199 3.14002 3.14081 -0.00037 0.00008 -3.13940 3.14047 0.00099 -0.00106 3.14074 -3.14143 0.00036 -0.01544 3.11480 3.13667 -0.01628 0.00970 -3.12974 3.14083 0.00139 -0.00236 3.13913 -3.13339 0.00809 0.00070 -3.14132 -3.14047 0.00070 0.00310 -3.14063 -3.13176 0.00770 0.00023 -3.12987 3.09147 -0.03864 0.01133 -3.13245 -3.12296 0.01644 0.00001 -0.00002 -0.00007 0.00000 0.00006 0.00006 0.00007 0.00006 0.00011 0.00000 0.00011 0.00001 -0.00007 0.00001 -0.00007 0.00001 0.00001 -0.00003 0.00001 -0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00005 0.00002 0.00003 0.00002 0.00002 -0.00006 -0.00005 -0.00004 0.00001 0.00003 -0.00004 0.00001 0.00003 0.00007 0.00007 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 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0.00018 0.00016 0.00040 0.00033 -0.00082 -0.00023 -0.00039 0.00014 0.00016 -0.00066 0.00098 0.00040 0.00055 0.00017 0.00017 0.00024 -0.00015 -0.00017 -0.00010 -0.00012 0.00018 0.00030 0.00013 0.00024 -0.00215 -0.00202 -0.00188 -0.00175 0.00007 -0.00008 -0.00020 -0.00036 -0.00002 -0.00007 0.00024 0.00019 0.00007 0.00010 0.00006 0.00008 -0.00004 -0.00006 -0.00002 -0.00004 0.00009 0.00007 0.00007 0.00005 0.00009 0.00019 0.00001 0.00011 -0.00004 -0.00006 0.00003 0.00002 -0.00021 0.00045 -0.00029 0.00037 0.00000 -0.00003 0.00002 -0.00001 -0.00006 -0.00004 -0.00017 -0.00016 0.00003 -0.00007 0.00020 0.00010 -0.00012 -0.00011 -0.00007 -0.00006 2.39773 2.68244 2.64439 1.93217 2.58468 2.60021 2.58065 2.59825 2.55479 2.65718 2.55397 2.65402 2.62686 1.92616 2.62963 1.92681 2.69117 2.68819 2.84915 2.68644 2.68167 2.68480 2.68213 2.76423 2.68283 2.68478 2.76884 2.65054 2.07435 2.65797 2.06109 2.65878 2.07280 2.65573 2.06798 2.06830 2.06832 2.06832 2.06770 2.24552 2.00866 2.02788 1.76782 1.76784 1.87628 1.87593 2.00566 2.14283 2.13470 2.00549 2.14369 2.13400 1.82285 1.82182 2.04466 2.15377 2.08475 2.16031 2.04607 2.07632 2.07727 2.10594 2.09998 2.08619 2.10264 2.09431 2.15367 2.12079 2.00860 2.10526 2.09203 2.08590 2.08533 2.08367 2.11416 2.10423 2.11228 2.06556 2.10728 2.06206 2.11382 2.09786 2.08535 2.09998 2.11590 2.07522 2.09207 2.09659 2.08319 2.10335 2.09545 2.07862 2.10912 1.95215 2.17173 2.15930 1.95369 2.17082 2.15868 -3.11140 0.03451 -0.02319 3.12272 0.06396 -3.09460 -3.02376 0.10086 -0.00025 -3.14122 0.00006 -3.14137 0.00055 -3.14057 -0.00088 3.14121 -0.00029 0.00015 3.14158 -0.00052 0.00093 -3.14115 0.00035 3.14132 -0.00002 3.14111 -3.13505 0.00610 0.00240 -3.13964 3.13295 -0.01514 -0.00423 3.13087 -2.72653 0.43168 0.38105 -2.74393 3.12731 0.03726 0.02028 -3.06977 -3.13533 -0.00088 -0.02606 3.10840 -0.00192 3.14012 3.14086 -0.00029 0.00004 -3.13946 3.14045 0.00095 -0.00097 3.14081 -3.14136 0.00042 -0.01535 3.11499 3.13668 -0.01617 0.00966 -3.12980 3.14086 0.00141 -0.00257 3.13957 -3.13368 0.00846 0.00069 -3.14135 -3.14046 0.00069 0.00304 -3.14067 -3.13194 0.00754 0.00027 -3.12994 3.09167 -0.03854 0.01121 -3.13256 -3.12304 0.01638 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000113 0.000022 0.006611 0.001570 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.242118e-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 R34 R35 R36 R37 R38 R39 1 2 2 2 3 3 4 4 5 5 6 6 7 7 8 8 11 11 12 12 12 13 13 13 14 14 14 16 16 17 17 18 18 19 19 20 21 22 23 15 11 15 26 7 24 8 25 9 24 10 25 9 35 10 36 16 17 15 18 19 20 21 24 22 23 25 20 27 21 28 22 29 23 30 31 32 33 34 1.2688 1.4195 1.3994 1.0225 1.3677 1.3759 1.3656 1.3749 1.3519 1.4061 1.3514 1.4044 1.3901 1.0193 1.3915 1.0196 1.4241 1.4226 1.5077 1.4216 1.4191 1.4207 1.4193 1.4627 1.4197 1.4207 1.4652 1.4026 1.0977 1.4065 1.0907 1.407 1.0969 1.4053 1.0943 1.0945 1.0945 1.0945 1.0942 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A56 A57 A58 A59 A60 11 11 15 7 8 9 10 3 3 9 4 4 10 5 6 2 2 16 15 15 18 20 20 21 22 22 23 1 1 2 11 11 20 11 11 21 12 12 22 12 12 23 13 13 16 13 13 17 14 14 18 14 14 19 3 3 5 4 4 6 2 2 2 3 4 5 6 7 7 7 8 8 8 9 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 15 26 26 24 25 24 25 9 35 35 10 36 36 7 8 16 17 17 18 19 19 21 24 24 23 25 25 2 12 12 20 27 27 21 28 28 22 29 29 23 30 30 16 31 31 17 32 32 18 33 33 19 34 34 5 13 13 6 14 14 128.671 115.0883 116.1759 101.285 101.285 107.5098 107.4884 114.9228 122.7723 122.3049 114.9142 122.8208 122.265 104.4336 104.3739 117.1499 123.4026 119.447 123.7625 117.237 118.9721 119.019 120.6602 120.3208 119.5346 120.472 119.9907 123.4029 121.5107 115.0792 120.6224 119.858 119.5195 119.4806 119.3803 121.1381 120.5594 121.0135 118.3628 120.7328 118.1456 121.1203 120.1988 119.4757 120.3255 121.2317 118.8964 119.8718 120.1229 119.3538 120.5201 120.0594 119.0891 120.8514 111.8488 124.4307 123.7205 111.9385 124.3785 123.683 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D84 D85 15 15 26 26 11 11 26 26 24 24 7 7 25 25 8 8 24 9 9 25 10 10 3 35 4 36 2 2 17 17 2 2 16 16 18 18 19 19 15 15 19 19 15 15 18 18 21 21 24 24 20 20 24 24 20 20 21 21 23 23 25 25 22 22 25 25 22 22 23 23 11 11 27 27 11 11 28 28 12 12 29 29 12 12 30 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 11 11 11 11 15 15 15 15 7 7 24 24 8 8 25 25 9 24 24 10 25 25 9 9 10 10 16 16 16 16 17 17 17 17 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 24 24 24 24 22 22 22 22 23 23 23 23 25 25 25 25 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 16 17 16 17 1 12 1 12 9 35 5 13 10 36 6 14 7 3 13 8 4 14 5 5 6 6 20 27 20 27 21 28 21 28 1 2 1 2 22 29 22 29 23 30 23 30 16 31 16 31 17 32 17 32 3 5 3 5 18 33 18 33 19 34 19 34 4 6 4 6 13 31 13 31 13 32 13 32 14 33 14 33 14 34 14 -178.2611 1.9895 -1.33 178.9207 3.6917 -177.2729 -173.2113 5.8241 0.0114 -179.9749 -0.0071 -179.9966 0.009 -179.9603 -0.0035 179.9909 0.0059 0.0007 179.9903 0.0079 -0.003 -179.9974 -0.0114 179.975 -0.0111 179.9584 -179.6167 0.3591 0.143 -179.8812 179.4944 -0.8846 -0.2495 179.3715 -156.0956 24.849 21.94 -157.1153 179.1771 2.1395 1.1735 -175.8641 -179.6403 -0.0462 -1.5069 178.0871 -0.1141 179.9097 179.955 -0.0212 0.0048 -179.8743 179.9359 0.0568 -0.0609 179.9509 -179.9909 0.0209 -0.8844 178.465 179.718 -0.9326 0.5557 -179.3209 179.9563 0.0797 -0.1351 179.8587 -179.53 0.4638 0.0399 -179.9841 -179.9359 0.04 0.1774 -179.9447 -179.4368 0.4411 0.0132 -179.3285 177.1281 -2.2137 0.6493 -179.4763 -178.9326 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 322.2201999999998 AuxInfo=1/0/N:22,23,18,19,20,21,16,17,14,13,12,11,25,24,15,2,4,6,3,5,8,10,7,9,1/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,18.2,19.2,20.2,22.2,24.2,25.1/rA:36O1NN2N2N2N2NNN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s3;s4;s5s7;s6s8;s2;;;;s1s2s12;s11;s11;s12;s12;s13s16;s13s17;s14s18;s14s19;s3s5s13;s4s6s14;s2;s16;s17;s18;s19;s20;s21;s22;s23;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.346365 0.000000 7.672055 6.453099 0.000000 7.335318 7.051437 13.280921 0.000000 6.961647 6.451140 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4.712043 4.665467 4.079030 11.811741 2.598177 11.814598 4.581458 13.026138 3.944613 13.078916 3.437536 6.673278 2.171135 9.514417 5.169773 3.909358 2.170173 7.489835 7.498527 3.434931 1.094511 8.881368 8.887638 2.703872 10.979394 5.492907 5.007043 2.515684 7.201327 7.165690 4.336844 0.000000 5.823611 5.010034 11.093332 2.624255 11.489609 4.119739 12.387141 3.989803 12.652402 4.748469 6.338439 3.450810 9.045966 2.176431 4.757173 6.776316 7.447686 2.177515 3.918915 8.153662 8.716296 1.094509 3.442833 10.469030 2.716911 4.382212 6.205760 7.439386 2.484240 5.012749 8.667988 9.596203 0.000000 4.922274 5.837586 12.354818 4.077411 12.015652 2.592887 13.469775 4.577545 13.333359 3.938584 7.162318 3.450609 9.929568 2.174235 4.678017 8.223165 7.668239 3.920350 2.179279 9.538144 9.066358 3.440622 1.094181 11.366407 2.703261 5.869505 8.139940 7.108990 5.015737 2.532073 10.381197 9.610609 4.338858 0.000000 9.810726 8.674422 2.102088 15.699686 3.142097 16.258254 1.019270 17.025650 2.117924 17.386688 7.282765 11.112498 4.496971 13.784183 9.774755 6.469692 6.902039 11.436377 12.244546 5.067303 5.596744 12.795226 13.522315 3.107800 15.186791 8.988527 7.088014 7.776960 10.747686 12.177036 4.631883 5.599581 13.178712 14.407326 0.000000 9.578852 9.372185 15.662880 2.100900 15.971569 3.142209 16.955202 1.019614 17.175439 2.119143 10.770099 7.281219 13.558582 4.497138 8.782423 11.309605 11.761767 6.469157 6.890133 12.703969 13.107151 5.062358 5.593806 15.002846 3.105940 8.835312 10.729342 11.553087 7.068120 7.775962 13.218844 13.906651 4.621402 5.595910 17.756657 0.000000 1.2503077 0.0541028 0.0520542 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= 246 246 246 246 246 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 14878 NPrTT= 78373 LenC2= 10696 LenP2D= 34051. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 5.42D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 244 244 244 244 244 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1144.25983900388 -1143.46842114323 0.791417860647 -1144.20615369763 -0.737732554399 -1144.40600955794 -0.199855860309 -1144.60593791638 -0.199928358439 -1144.61503808907 -0.009100172689 -1144.62194795671 -0.006909867639 -1144.62310282017 -0.001154863462 -1144.62322503545 -0.000122215280 -1144.62323889345 -0.000013858005 -1144.62324199132 -0.000003097866 -1144.62320877067 0.000033220645 -1144.62320495780 0.000003812870 -1144.62320947708 -0.000004519281 -1144.62320954028 -0.000000063194 -1144.62320958397 -0.000000043694 -1144.62320959223 -0.000000008252 -1144.62320959265 -0.000000000425 -1144.62320959268 -0.000000000034 -1144.62320959269 -0.000000000001 -1144.62320959 20 1.141550842923e+03 -6.357842657568e+03 2.227130608103e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=699679666. IVT= 243838 IEndB= 243838 NGot= 939524096 MDV= 250017503 LenX= 250017503 LenY= 249943078 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= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.35739381e-01 -2.94445943e+00 -1.47688770e-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 34 35 36 8 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.019453375 0.036951252 0.003507961 0.001794331 -0.004348996 -0.001854036 0.003157476 -0.028529220 -0.004846568 0.002015407 -0.026991651 0.008623929 -0.003604088 0.029340779 0.005023726 -0.001496305 0.028192639 -0.009022453 0.040095597 -0.030741712 -0.005083991 -0.031570158 -0.037325488 0.008941091 0.031368224 0.025025603 0.004517332 -0.035065767 0.017742039 -0.008871904 -0.039543154 0.015061230 0.002893175 -0.000285331 -0.013250734 -0.003783250 0.007304802 -0.000235859 -0.000003665 -0.002783465 -0.002162274 0.000106259 0.010090044 -0.018299893 -0.001039642 0.010568215 -0.017926411 -0.003126291 0.026462079 0.025205399 0.004704541 -0.011447650 -0.012606737 0.002783108 -0.007271185 0.011086864 -0.003570900 -0.009842979 -0.016139290 -0.002950213 -0.006549132 0.008764848 0.001490322 0.009987748 -0.013378511 0.005838175 0.005086233 0.016455496 -0.004418268 -0.046478159 0.005730964 0.000736010 0.041262613 0.014807946 -0.000940429 -0.006617576 -0.001621341 -0.001806841 -0.004544200 -0.005364365 -0.000959864 -0.012583909 0.000752924 0.000035346 0.005708932 -0.002610455 0.002541825 0.005957034 0.002951868 0.000498292 0.006518398 -0.001767511 -0.000256397 0.006012556 0.001260071 0.000243816 -0.006584477 -0.002937776 0.000609567 -0.006678835 -0.000248855 -0.000695686 0.004029242 -0.000933904 -0.000139194 -0.003925935 -0.001908941 0.000275118 0.046478159 0.014936559 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1144.65473148358 -1144.65477210178 -0.000040618202 -1144.65477159237 0.000000509411 -1144.65477242062 -0.000000828254 -1144.65477280183 -0.000000381209 -1144.65477280809 -0.000000006255 -1144.65477280922 -0.000000001131 -1144.65477280940 -0.000000000177 -1144.65477280940 -0.000000000004 -1144.65477281 9 1.139572005491e+03 -6.277368244895e+03 2.188114336038e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=699679666. IVT= 243838 IEndB= 243838 NGot= 939524096 MDV= 250017503 LenX= 250017503 LenY= 249943078 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= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 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 O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.752563 -14.134809 -14.122699 -14.102873 -14.091117 -14.081240 -14.067620 -14.060613 -14.060123 -14.047455 -10.023325 -9.995175 -9.982602 -9.971717 -9.952317 -9.944425 -9.939567 -9.934841 -9.934104 -9.929720 -9.927913 -9.925609 -9.923430 -9.917533 -9.911920 -1.077312 -1.064431 -0.966634 -0.900913 -0.887690 -0.880954 -0.841256 -0.828416 -0.804148 -0.785370 -0.730272 -0.704917 -0.702504 -0.692892 -0.653264 -0.643228 -0.634464 -0.613800 -0.585315 -0.577974 -0.573335 -0.553566 -0.534308 -0.528436 -0.521968 -0.508417 -0.489122 -0.463890 -0.460389 -0.458191 -0.447999 -0.430230 -0.415995 -0.411845 -0.403690 -0.399502 -0.395995 -0.389194 -0.373833 -0.363306 -0.356547 -0.348604 -0.346402 -0.342630 -0.332420 -0.325581 -0.317288 -0.316564 -0.312576 -0.301799 -0.298765 -0.286656 -0.275051 -0.266059 -0.264510 -0.253878 -0.252556 -0.241952 -0.240287 -0.219991 -0.205745 -0.111781 -0.098459 -0.090371 -0.074050 -0.062562 -0.049572 -0.039485 0.006793 0.025276 0.026359 0.034663 0.036532 0.075768 0.083160 0.093573 0.101241 0.106365 0.109468 0.112502 0.123881 0.125739 0.133032 0.139737 0.140394 0.143437 0.150489 0.152706 0.159361 0.164458 0.174598 0.185020 0.188741 0.202826 0.203898 0.209658 0.214851 0.227473 0.240542 0.241158 0.251647 0.258220 0.261896 0.264503 0.279178 0.282435 0.285435 0.292797 0.295182 0.302220 0.307856 0.313143 0.316447 0.323864 0.331176 0.332474 0.339014 0.343229 0.347490 0.353105 0.358641 0.361679 0.364310 0.365295 0.370958 0.373256 0.378353 0.380900 0.389004 0.394862 0.399739 0.402374 0.411082 0.412034 0.412632 0.421322 0.422751 0.430745 0.440686 0.444921 0.447275 0.462288 0.466053 0.469166 0.473291 0.478456 0.485908 0.486994 0.492302 0.502338 0.505330 0.508149 0.520154 0.529454 0.538452 0.554360 0.561611 0.566501 0.573964 0.580191 0.584150 0.589175 0.600379 0.603738 0.604371 0.613918 0.620103 0.637568 0.643880 0.649368 0.660139 0.675508 0.687291 0.700678 0.711705 0.719702 0.747607 0.761815 0.778375 0.793292 0.803014 0.819288 0.856449 0.870521 0.874860 0.880379 0.895351 0.911503 0.922300 0.937303 0.938849 0.941689 0.965017 0.971074 1.007642 1.032850 1.042550 1.043100 1.054755 1.064203 1.088330 1.131477 1.153307 1.162535 1.182645 1.188404 1.198280 1.204835 1.245861 1.262349 1.272041 1.319658 1.338725 1.352871 1.385968 1.394783 1.415311 1.453565 1.470755 1.474502 1.481106 1.711487 22.244496 22.298058 22.470462 22.501572 22.526837 22.551967 22.564062 22.586223 22.630328 22.659182 22.673245 22.713962 22.720518 22.764796 22.774879 31.279584 31.290143 31.389087 31.401991 31.444473 31.456928 31.490551 31.516844 31.529298 41.549369 29.117194 22.044066 22.044137 22.048122 22.048173 22.046834 22.046918 22.044353 22.045530 22.045604 15.956689 15.951674 15.951870 15.956953 15.954207 15.953693 15.954423 15.954201 15.954005 15.954061 15.954014 15.954314 15.954531 15.954148 15.953991 1.926576 1.926691 2.436792 2.288692 2.286054 2.114969 1.967884 1.985868 1.613271 1.638543 1.688307 1.652175 1.697651 1.615953 1.863232 1.875627 1.896900 1.825354 1.691095 1.545828 1.662594 1.720181 1.682181 1.621795 1.632442 1.387882 1.301325 1.631064 1.371313 1.710127 1.370121 1.462698 1.352831 1.523765 1.280938 1.263469 1.289030 1.290936 2.023216 1.071580 1.619168 1.447815 1.538120 1.948743 1.967157 1.446633 1.421236 1.500642 1.651316 1.655119 1.617403 2.010010 2.012869 1.668724 2.188575 1.172526 2.169706 1.241818 1.475514 2.368234 1.634019 1.836171 2.180166 2.195216 1.840278 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97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13252 0.85918 0.97286 0.86778 1.30517 1.04817 1.02294 0.42856 0.23520 0.38087 1.15914 0.83110 0.82258 0.75950 0.97166 0.99667 1.15194 0.14907 0.16523 0.46611 1.16007 0.82992 0.91255 0.82114 0.81125 1.10426 0.90505 -0.03493 0.24818 0.28670 1.16007 0.82991 0.91369 0.82178 0.82198 1.08534 0.91221 -0.01989 0.23000 0.28011 1.16008 0.82987 0.91715 0.80975 0.84143 1.11067 0.87317 0.00863 0.29262 0.28865 1.16009 0.82986 0.91784 0.81002 0.83707 1.10288 0.88481 0.00131 0.29776 0.28596 1.15944 0.83083 0.86649 0.69597 0.96999 0.94752 1.11006 0.18914 0.18760 0.40670 1.15944 0.83083 0.86698 0.69782 0.95316 0.97703 1.09660 0.17619 0.21533 0.38962 1.16042 0.82961 0.94814 0.84494 1.02529 0.82956 0.86594 0.15732 0.07730 0.26677 1.16043 0.82959 0.94951 0.84703 1.05502 0.79969 0.86315 0.18202 0.06033 0.25338 1.17440 0.81410 0.76776 0.30489 0.80977 0.95381 0.80286 -0.11370 -0.20777 0.18526 1.17437 0.81388 0.75414 0.47671 0.89864 0.91044 0.79150 -0.06046 -0.21039 0.18178 1.17430 0.81397 0.75436 0.41288 0.88393 0.92968 0.81386 -0.11004 -0.27842 0.20244 1.17434 0.81394 0.75884 0.40934 0.88785 0.92524 0.80079 -0.10636 -0.23207 0.16965 1.17451 0.81397 0.78758 0.26009 0.90299 0.84228 0.74870 0.10007 0.07022 0.17315 1.17433 0.81408 0.74504 0.56402 0.92801 0.90618 0.79693 0.14801 0.11999 0.26086 1.17434 0.81404 0.75051 0.56362 0.92455 0.93707 0.76583 0.02914 0.15056 0.23150 1.17437 0.81400 0.74834 0.56940 0.92970 0.90458 0.78177 0.11636 0.08637 0.22933 1.17439 0.81398 0.75356 0.57741 0.92030 0.93802 0.75005 0.03139 0.17412 0.21367 1.17438 0.81403 0.75239 0.56018 0.92357 0.93470 0.75539 0.07080 0.14177 0.22327 1.17439 0.81397 0.75197 0.59296 0.93303 0.93353 0.74269 0.07151 0.12944 0.22408 1.17437 0.81400 0.75099 0.57138 0.91766 0.92862 0.76801 0.06345 0.17177 0.21900 1.17438 0.81399 0.75229 0.58449 0.94215 0.91317 0.75737 0.09562 0.11343 0.21698 1.17442 0.81382 0.78468 0.40821 0.94146 0.80763 0.81686 -0.08601 0.15440 0.23753 1.17441 0.81382 0.78440 0.40844 0.93617 0.81284 0.81950 -0.07412 0.13969 0.23024 0.49705 0.18883 0.51524 0.26243 0.50471 0.18241 0.51659 0.26211 0.50904 0.21165 0.51300 0.22440 0.51101 0.21400 0.51252 0.22171 0.51058 0.20935 0.48357 0.16005 0.48244 0.15655 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 34 35 36 O N N N N N N N N N C C C C C C C C C C C C C C C H H H H H H H H H H H -0.253245 -0.473007 -0.044196 -0.035218 -0.132013 -0.127600 -0.363742 -0.362997 -0.005286 -0.000164 0.508615 0.269396 0.403030 0.398442 0.126446 -0.457442 -0.341168 -0.354217 -0.346890 -0.350472 -0.367548 -0.379250 -0.363862 -0.052990 -0.045393 0.314126 0.222332 0.312883 0.221304 0.279308 0.262602 0.274988 0.265772 0.280068 0.356374 0.361013 0.00000 -7.00045597e-01 -2.97559118e+00 -6.26206257e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.7793 -7.5632 -0.1592 7.7713 -121.4786 -140.3365 -146.8110 0.4722 -9.2999 -1.3842 14.7301 -4.1278 -10.6023 0.4722 -9.2999 -1.3842 20.9396 -15.4932 1.8100 -32.3203 -396.5020 24.9005 -1.8062 2.2627 -3.5535 4.3152 -19539.9893 -1111.9150 -203.3651 73.7456 -835.9930 6.7564 -1.5089 3.1748 9.4473 -3796.2212 -3987.9111 -228.1913 -22.9977 -7.4667 1.6189 0 -1144.6547728 9.101E-9 3.915E-5 10.9514738,-3.0689098,-7.882564,0.3511005,-6.9142353,-1.029097 C01 [X(C15H11N9O1)] -0.7000456 -2.9755912 -0.0626206 @ 0.000018246 0.000010197 -0.000010772 -0.000050626 0.000022501 -0.000003836 -0.000032592 -0.000048115 -0.000027080 0.000044574 -0.000053079 -0.000024779 -0.000117198 0.000092225 0.000030676 0.000087922 0.000091403 -0.000081821 0.000115378 0.000067646 0.000038055 -0.000139233 0.000050282 -0.000016163 0.000040631 -0.000138617 -0.000051397 -0.000008989 -0.000128988 0.000068947 -0.000003889 0.000049846 0.000011517 -0.000023036 -0.000019735 0.000013079 -0.000004028 0.000015520 0.000005448 -0.000020833 0.000020258 -0.000003184 0.000062392 -0.000026752 0.000004466 0.000006289 -0.000008443 0.000000534 -0.000008498 -0.000019360 -0.000012950 -0.000003832 0.000019846 -0.000013561 0.000016992 -0.000007683 -0.000004945 -0.000002372 -0.000012709 -0.000003721 0.000010009 -0.000013177 -0.000004665 0.000015355 -0.000003447 0.000005654 -0.000013218 -0.000007691 0.000003713 -0.000010766 0.000034578 0.000006469 0.000024990 0.000048277 0.000050316 0.000000973 -0.000005487 0.000008049 0.000003926 -0.000003539 0.000005378 -0.000009631 0.000000108 0.000004524 0.000001720 -0.000009964 -0.000008034 -0.000004024 0.000000045 -0.000000614 -0.000005401 0.000001637 0.000004082 -0.000004858 -0.000001567 -0.000001892 0.000002949 0.000003463 0.000000927 0.000009463 0.000001309 -0.000001283 0.000001413 -0.000012901 0.000002803 -0.000000199 -0.000007889 0.000006061 322.2201999999998 AuxInfo=1/0/N:22,23,18,19,20,21,16,17,14,13,12,11,25,24,15,2,4,6,3,5,8,10,7,9,1/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,18.2,19.2,20.2,22.2,24.2,25.1/rA:36O1NN2N2N2N2NNN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s3;s4;s5s7;s6s8;s2;;;;s1s2s12;s11;s11;s12;s12;s13s16;s13s17;s14s18;s14s19;s3s5s13;s4s6s14;s2;s16;s17;s18;s19;s20;s21;s22;s23;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000065970 EM64L-G09RevD.01 31-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C15H11N9O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 322.2201999999998 0 1 AuxInfo=1/0/N:22,23,18,19,20,21,16,17,14,13,12,11,25,24,15,2,4,6,3,5,8,10,7,9,1/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,18.2,19.2,20.2,22.2,24.2,25.1/rA:36O1NN2N2N2N2NNN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s3;s4;s5s7;s6s8;s2;;;;s1s2s12;s11;s11;s12;s12;s13s16;s13s17;s14s18;s14s19;s3s5s13;s4s6s14;s2;s16;s17;s18;s19;s20;s21;s22;s23;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20701.inp" -scrdir="/scratch/" chk=000065970-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000065970 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 16 14 14 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000138 0.000039 0.015700 0.004645 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.802806e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1805.0271459705 272 644 272 86 86 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 36 36 36 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 0 0 0 322.2201999999998 AuxInfo=1/0/N:22,23,18,19,20,21,16,17,14,13,12,11,25,24,15,2,4,6,3,5,8,10,7,9,1/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,18.2,19.2,20.2,22.2,24.2,25.1/rA:36O1NN2N2N2N2NNN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s3;s4;s5s7;s6s8;s2;;;;s1s2s12;s11;s11;s12;s12;s13s16;s13s17;s14s18;s14s19;s3s5s13;s4s6s14;s2;s16;s17;s18;s19;s20;s21;s22;s23;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.350160 0.000000 7.856909 6.589959 0.000000 7.549248 7.275323 13.602731 0.000000 7.186984 6.617461 2.304408 13.872632 0.000000 7.200891 7.596052 14.164468 2.303361 14.103097 0.000000 8.824916 7.777341 1.367713 14.883517 2.167166 15.370431 0.000000 8.629637 8.537650 14.926000 1.365579 15.145735 2.167120 16.200269 0.000000 8.527944 7.847219 2.324921 15.081451 1.351860 15.385265 1.390067 16.370829 0.000000 8.503831 8.759245 15.286446 2.324245 15.323291 1.351440 16.520599 1.391519 16.589466 0.000000 2.986097 1.419465 5.212887 8.673891 5.214055 9.006663 6.370888 9.948069 6.430445 10.177858 0.000000 2.425378 2.453577 9.035959 5.211769 8.898309 5.215797 10.198811 6.369391 10.178275 6.431340 3.830692 0.000000 5.347219 4.260377 2.511710 11.468158 2.529875 11.846873 3.548943 12.761930 3.628939 13.019453 2.842620 6.658234 0.000000 5.091899 5.141094 11.687146 2.512389 11.710619 2.530143 12.907727 3.548626 12.970738 3.629307 6.558981 2.842224 9.400286 0.000000 1.268796 1.399429 7.729486 6.704407 7.436320 6.675916 8.833034 7.876279 8.734525 7.918436 2.540812 1.507655 5.284507 4.348193 0.000000 4.386111 2.426477 4.368393 9.245732 4.976555 9.847680 5.658719 10.562319 6.011934 10.936632 1.424096 4.844000 2.447528 7.359435 3.772651 0.000000 2.911038 2.502377 4.971578 9.664526 4.366874 9.753605 5.916167 10.891440 5.682568 10.991983 1.422568 4.563339 2.462295 7.399221 3.078765 2.458386 0.000000 3.697426 2.939715 9.339659 4.369147 9.506646 4.978668 10.582313 5.658184 10.723257 6.013486 4.324973 1.421593 7.124209 2.449469 2.583835 5.011162 5.335295 0.000000 2.860779 3.702626 10.194794 4.958425 9.866054 4.360057 11.304341 5.904358 11.178684 5.674524 4.998279 1.419082 7.759890 2.448192 2.499036 6.113382 5.507494 2.447258 0.000000 5.382056 3.723486 2.966482 10.642633 3.811556 11.234608 4.268802 11.962647 4.717561 12.334853 2.455638 6.173674 1.420740 8.749283 4.984370 1.402580 2.838081 6.398361 7.401077 0.000000 4.267623 3.767354 3.783538 11.007086 2.960380 11.153289 4.591993 12.253635 4.279934 12.384669 2.443620 5.954818 1.419333 8.782312 4.480475 2.814907 1.406498 6.652223 6.910170 2.447328 0.000000 4.859242 4.330870 10.697109 2.962819 10.912210 3.808966 11.957141 4.263618 12.124140 4.714318 5.722508 2.456486 8.518168 1.419684 3.863300 6.349234 6.728428 1.406962 2.824588 7.744012 8.055496 0.000000 4.255478 4.880976 11.451286 3.782442 11.226029 2.954920 12.600413 4.588412 12.528172 4.274659 6.246777 2.454999 9.056232 1.420745 3.806304 7.251145 6.864983 2.826259 1.405326 8.591259 8.269044 2.454095 0.000000 6.705896 5.723023 1.375928 12.915526 1.406093 13.308493 2.121401 14.215376 2.224507 14.482009 4.305332 8.116614 1.462737 10.862725 6.726903 3.788480 3.796428 8.576543 9.198580 2.505515 2.500064 9.968125 10.507770 0.000000 6.523943 6.578157 13.086341 1.374882 13.165958 1.404410 14.325390 2.118944 14.418561 2.222497 7.997167 4.307406 10.834812 1.465201 5.813062 8.735967 8.862973 3.792004 3.786781 10.134020 10.243464 2.504406 2.499283 12.296269 0.000000 3.223578 1.022468 6.886449 6.758668 7.221797 7.334136 8.152801 8.058499 8.380064 8.410641 2.071502 2.532049 4.751187 4.844188 2.065488 2.526123 3.378790 2.532816 3.877238 3.926167 4.515112 3.855621 4.846616 6.188749 6.211474 0.000000 4.893556 2.636740 5.022341 8.711748 5.940720 9.519005 6.369000 10.041943 6.883010 10.524749 2.188492 4.806043 3.439678 7.037290 4.032710 1.097696 3.453711 4.685972 6.135382 2.165493 3.912602 5.919658 7.123073 4.668863 8.335598 2.285332 0.000000 2.197834 2.749181 5.931963 9.477133 5.020055 9.339654 6.770558 10.640902 6.368653 10.620516 2.176167 4.283814 3.454703 7.104264 2.789891 3.444125 1.090683 5.275214 5.009032 3.928676 2.180445 6.613940 6.402371 4.678807 8.563674 3.751698 4.351562 0.000000 4.047827 2.691806 8.661279 5.005201 9.017844 5.931052 9.934975 6.350663 10.175955 6.869964 3.922128 2.197921 6.581774 3.432084 2.842236 4.367337 5.078803 1.096862 3.450220 5.733291 6.287120 2.156129 3.921882 8.001267 4.658683 2.070667 3.924846 5.219870 0.000000 2.517885 3.982972 10.181595 5.927832 9.628080 5.024821 11.208772 6.769695 10.961210 6.372641 5.100474 2.162509 7.702858 3.448111 2.652032 6.344067 5.342462 3.429496 1.094330 7.530422 6.711019 3.918506 2.182240 9.095475 4.678634 4.385578 6.534204 4.677866 4.345017 0.000000 6.418583 4.597099 2.632775 11.196244 4.126874 11.942519 4.000488 12.529567 4.756800 12.987194 3.448999 7.010178 2.178696 9.452742 5.925397 2.171489 3.932565 7.079864 8.280503 1.094499 3.438669 8.368449 9.406467 2.722395 10.790068 4.615676 2.496085 5.023166 6.322360 8.480686 0.000000 4.712042 4.665467 4.079030 11.811741 2.598178 11.814599 4.581459 13.026137 3.944613 13.078915 3.437536 6.673278 2.171135 9.514417 5.169773 3.909357 2.170173 7.489834 7.498527 3.434932 1.094512 8.881368 8.887638 2.703872 10.979393 5.492906 5.007043 2.515684 7.201327 7.165689 4.336845 0.000000 5.823611 5.010034 11.093331 2.624255 11.489609 4.119740 12.387141 3.989804 12.652402 4.748469 6.338439 3.450810 9.045966 2.176431 4.757173 6.776315 7.447686 2.177515 3.918914 8.153662 8.716295 1.094508 3.442834 10.469030 2.716911 4.382212 6.205760 7.439387 2.484240 5.012749 8.667988 9.596203 0.000000 4.922274 5.837586 12.354818 4.077411 12.015653 2.592888 13.469775 4.577545 13.333359 3.938584 7.162318 3.450608 9.929568 2.174235 4.678017 8.223165 7.668239 3.920350 2.179279 9.538144 9.066358 3.440623 1.094181 11.366407 2.703260 5.869505 8.139940 7.108990 5.015737 2.532074 10.381197 9.610609 4.338858 0.000000 9.810726 8.674421 2.102088 15.699686 3.142096 16.258254 1.019270 17.025650 2.117924 17.386687 7.282765 11.112498 4.496971 13.784182 9.774755 6.469691 6.902038 11.436377 12.244545 5.067303 5.596744 12.795225 13.522315 3.107799 15.186790 8.988526 7.088014 7.776959 10.747686 12.177035 4.631883 5.599581 13.178711 14.407326 0.000000 9.578852 9.372185 15.662879 2.100899 15.971569 3.142208 16.955201 1.019614 17.175439 2.119143 10.770099 7.281219 13.558581 4.497137 8.782422 11.309605 11.761767 6.469156 6.890133 12.703969 13.107150 5.062358 5.593806 15.002846 3.105940 8.835312 10.729341 11.553087 7.068120 7.775962 13.218844 13.906650 4.621402 5.595909 17.756656 0.000000 C15H11N9O 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 0 0 0 322.2201999999998 AuxInfo=1/0/N:22,23,18,19,20,21,16,17,14,13,12,11,25,24,15,2,4,6,3,5,8,10,7,9,1/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,18.2,19.2,20.2,22.2,24.2,25.1/rA:36O1NN2N2N2N2NNN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s3;s4;s5s7;s6s8;s2;;;;s1s2s12;s11;s11;s12;s12;s13s16;s13s17;s14s18;s14s19;s3s5s13;s4s6s14;s2;s16;s17;s18;s19;s20;s21;s22;s23;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2503079 0.0541028 0.0520542 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= 14878 NPrTT= 78373 LenC2= 10696 LenP2D= 34051. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 5.42D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 244 244 244 244 244 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1144.30589115914 -1143.41993606270 0.885955096441 -1144.19610414626 -0.776168083563 -1144.46652787870 -0.270423732444 -1144.62939900516 -0.162871126457 -1144.64399729765 -0.014598292488 -1144.65289227206 -0.008894974410 -1144.65439611639 -0.001503844332 -1144.65464099830 -0.000244881912 -1144.65469772303 -0.000056724732 -1144.65470978817 -0.000012065136 -1144.65471868457 -0.000008896398 -1144.65477070218 -0.000052017616 -1144.65477003486 0.000000667320 -1144.65477100217 -0.000000967309 -1144.65477101854 -0.000000016364 -1144.65477105663 -0.000000038090 -1144.65477105906 -0.000000002430 -1144.65477105930 -0.000000000249 -1144.65477105933 -0.000000000028 -1144.65477105933 0.000000000000 -1144.65477106 21 1.139572012454e+03 -6.277368287623e+03 2.188114358140e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=699680110. IVT= 244282 IEndB= 244282 NGot= 939524096 MDV= 250017059 LenX= 250017059 LenY= 249942634 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= 37128 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 939523460 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=699446878. 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= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.60D-14 1.00D-09 XBig12= 1.28D+03 1.91D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.60D-14 1.00D-09 XBig12= 2.95D+02 3.04D+00. 108 vectors produced by pass 2 Test12= 1.60D-14 1.00D-09 XBig12= 1.51D+00 1.24D-01. 108 vectors produced by pass 3 Test12= 1.60D-14 1.00D-09 XBig12= 2.55D-03 4.63D-03. 105 vectors produced by pass 4 Test12= 1.60D-14 1.00D-09 XBig12= 1.17D-06 8.29D-05. 31 vectors produced by pass 5 Test12= 1.60D-14 1.00D-09 XBig12= 1.03D-10 9.48D-07. 3 vectors produced by pass 6 Test12= 1.60D-14 1.00D-09 XBig12= 1.16D-14 8.06D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 571 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 274.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 519.824 -1.265 209.094 3.479 -2.211 93.290 822.707 -8.421 539.060 10.420 -6.124 155.061 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3083.600S 2017-05-31T02:54:43.000+02:00 -18.75256 -14.13481 -14.12270 -14.10287 -14.09112 -14.08124 -14.06762 -14.06061 -14.06012 -14.04745 -10.02332 -9.99517 -9.98260 -9.97172 -9.95232 -9.94442 -9.93957 -9.93484 -9.93411 -9.92972 -9.92791 -9.92561 -9.92343 -9.91753 -9.91192 -1.07731 -1.06443 -0.96663 -0.90091 -0.88769 -0.88095 -0.84126 -0.82842 -0.80415 -0.78537 -0.73027 -0.70492 -0.70250 -0.69289 -0.65326 -0.64323 -0.63446 -0.61380 -0.58531 -0.57797 -0.57334 -0.55357 -0.53431 -0.52844 -0.52197 -0.50842 -0.48912 -0.46389 -0.46039 -0.45819 -0.44800 -0.43023 -0.41599 -0.41185 -0.40369 -0.39950 -0.39599 -0.38919 -0.37383 -0.36331 -0.35655 -0.34860 -0.34640 -0.34263 -0.33242 -0.32558 -0.31729 -0.31656 -0.31258 -0.30180 -0.29877 -0.28666 -0.27505 -0.26606 -0.26451 -0.25388 -0.25256 -0.24195 -0.24029 -0.21999 -0.20574 -0.11178 -0.09846 -0.09037 -0.07405 -0.06256 -0.04957 -0.03948 0.00679 0.02528 0.02636 0.03466 0.03653 0.07577 0.08316 0.09357 0.10124 0.10636 0.10947 0.11250 0.12388 0.12574 0.13303 0.13974 0.14039 0.14344 0.15049 0.15271 0.15936 0.16446 0.17460 0.18502 0.18874 0.20283 0.20390 0.20966 0.21485 0.22748 0.24054 0.24116 0.25165 0.25822 0.26190 0.26450 0.27919 0.28244 0.28543 0.29280 0.29518 0.30222 0.30786 0.31315 0.31644 0.32387 0.33118 0.33247 0.33901 0.34323 0.34749 0.35311 0.35864 0.36168 0.36431 0.36529 0.37096 0.37326 0.37835 0.38090 0.38900 0.39486 0.39974 0.40237 0.41108 0.41203 0.41263 0.42132 0.42275 0.43075 0.44069 0.44492 0.44728 0.46229 0.46605 0.46917 0.47329 0.47846 0.48591 0.48700 0.49230 0.50234 0.50533 0.50815 0.52015 0.52945 0.53845 0.55436 0.56161 0.56650 0.57396 0.58019 0.58415 0.58918 0.60038 0.60374 0.60437 0.61392 0.62011 0.63757 0.64387 0.64937 0.66014 0.67550 0.68729 0.70068 0.71171 0.71970 0.74761 0.76182 0.77837 0.79329 0.80301 0.81929 0.85645 0.87052 0.87486 0.88038 0.89535 0.91151 0.92230 0.93730 0.93885 0.94169 0.96502 0.97107 1.00764 1.03284 1.04255 1.04310 1.05475 1.06421 1.08833 1.13148 1.15331 1.16254 1.18265 1.18841 1.19828 1.20483 1.24586 1.26235 1.27204 1.31966 1.33873 1.35287 1.38597 1.39478 1.41531 1.45356 1.47075 1.47450 1.48111 1.71148 22.24450 22.29806 22.47046 22.50157 22.52684 22.55197 22.56406 22.58622 22.63033 22.65918 22.67324 22.71396 22.72052 22.76480 22.77488 31.27958 31.29014 31.38909 31.40199 31.44447 31.45693 31.49055 31.51684 31.52930 41.54937 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 34 35 36 O N N N N N N N N N C C C C C C C C C C C C C C C H H H H H H H H H H H -0.253252 -0.473018 -0.044196 -0.035223 -0.132014 -0.127607 -0.363745 -0.362999 -0.005286 -0.000162 0.508626 0.269405 0.403036 0.398424 0.126474 -0.457442 -0.341194 -0.354240 -0.346869 -0.350482 -0.367539 -0.379230 -0.363870 -0.052991 -0.045381 0.314127 0.222334 0.312892 0.221310 0.279297 0.262604 0.274988 0.265764 0.280072 0.356374 0.361014 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 20 21 22 23 24 25 O N N N N N N N N N C C C C C C C C C C C C C C C -0.253252 -0.158891 -0.044196 -0.035223 -0.132014 -0.127607 -0.007371 -0.001985 -0.005286 -0.000162 0.508626 0.269405 0.403036 0.398424 0.126474 -0.235109 -0.028302 -0.132930 -0.067572 -0.087878 -0.092551 -0.113466 -0.083798 -0.052991 -0.045381 0.00000 -7.06902645e-01 -2.97227869e+00 -1.18320381e-01 5.19824190e+02 -1.26499127e+00 2.09093993e+02 3.47905903e+00 -2.21130834e+00 9.32900392e+01 -3.5723 -1.5737 -0.0006 0.0001 0.0009 4.9927 17.4664 25.3872 33.8364 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.4419 25.3725 33.8291 53.4940 62.2327 68.2997 80.6060 94.3780 116.0923 133.4407 157.4283 182.7814 227.8070 257.2308 289.3144 328.2605 353.7255 392.8961 404.7931 410.9207 412.7983 448.9356 453.2557 487.1238 527.0329 536.2381 626.4369 628.4420 629.5446 634.6193 642.2023 656.0317 688.7386 715.8690 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