Gaussian 09 GINC-KIMIK2077 CBGUSER 000132428 EM64L-G09RevD.01 15-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 244.17129999999986 0 1 AuxInfo=1/0/N:15,16,9,10,11,12,14,13,18,17,19,4,7,8,2,3,6,5,1/E:(1,2)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,15.2,16.2,17.2,18.2/rA:37NN2N2NN2N2NNCCCC3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s1s9;s2s10;s3s4s12;s2;s1;s1;s3s5s14;s6s7s14;s5s6s8;s9;s9;s10;s10;s11;s11;s15;s15;s15;s16;s16;s16;s4;s4;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20304.inp" -scrdir="/scratch/" chk=000132428.chk nprocshared=4 mem=3GB #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 000132428 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 14 14 14 14 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 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 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 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 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 1 1 1 2 2 3 3 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 9 10 10 10 11 11 12 14 14 15 15 15 16 16 16 11 15 16 12 14 13 17 13 32 33 17 19 18 19 18 34 35 19 36 37 10 11 20 21 12 22 23 24 25 13 17 18 26 27 28 29 30 31 1.4581 1.4639 1.4639 1.342 1.3468 1.347 1.3384 1.4122 1.0131 1.012 1.3386 1.3462 1.3453 1.3377 1.4192 1.0124 1.0126 1.4117 1.0107 1.0107 1.5373 1.5278 1.0975 1.0959 1.4902 1.0964 1.0986 1.098 1.0972 1.3678 1.3964 1.3818 1.0957 1.0962 1.0957 1.0962 1.0942 1.0972 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A61 A62 A63 A64 11 11 15 12 13 13 13 32 17 18 18 18 34 19 19 36 10 10 10 11 11 20 9 9 9 12 12 22 1 1 1 9 9 24 2 2 10 3 3 4 2 2 17 1 1 1 26 26 27 1 1 1 29 29 30 3 3 5 6 6 7 5 5 6 1 1 1 2 3 4 4 4 5 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 15 16 16 14 17 32 33 33 19 19 34 35 35 36 37 37 11 20 21 20 21 21 12 22 23 22 23 23 9 24 25 24 25 25 10 13 13 4 12 12 17 18 18 26 27 28 27 28 28 29 30 31 30 31 31 5 14 14 7 14 14 6 8 8 110.6182 110.6188 110.2906 117.1974 118.6793 116.2945 118.9229 117.0078 117.4233 114.1782 117.0357 118.2133 118.473 119.4634 119.4612 121.0754 111.6901 109.9691 106.6212 109.9652 111.4613 106.9788 112.3071 110.7812 108.6476 111.5123 108.2948 104.9615 110.3283 111.3171 109.5506 109.8456 108.5137 107.1937 116.5646 121.134 122.3013 118.8675 121.5878 119.5446 122.2698 121.7154 116.0148 110.5662 112.1654 110.6171 108.3687 106.5266 108.3969 112.5671 111.9649 110.2965 109.4639 107.4919 104.6695 119.757 119.1316 121.1114 117.3877 124.6482 117.964 126.6241 116.6265 116.7493 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 15 16 16 16 11 11 11 16 16 16 11 11 11 15 15 15 14 14 12 12 17 17 13 13 32 32 33 33 19 19 17 17 19 19 18 18 34 34 35 35 36 36 37 37 11 11 11 20 20 20 21 21 21 10 10 10 20 20 20 21 21 21 9 9 22 22 23 23 2 2 10 10 2 2 18 18 2 2 17 17 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 14 14 14 14 14 14 14 14 11 11 11 11 11 11 15 15 15 15 15 15 16 16 16 16 16 16 12 12 14 14 13 13 17 17 13 13 13 13 17 17 19 19 18 18 19 19 18 18 18 18 19 19 19 19 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 17 17 17 17 18 18 18 18 9 24 25 9 24 25 26 27 28 26 27 28 29 30 31 29 30 31 10 13 17 18 4 12 5 14 3 12 3 12 3 14 6 8 7 14 5 8 6 14 6 14 5 6 5 6 12 22 23 12 22 23 12 22 23 1 24 25 1 24 25 1 24 25 2 13 2 13 2 13 3 4 3 4 3 5 3 5 6 7 6 7 -178.5897 59.1889 -59.19 58.9013 -63.3201 178.301 58.7938 -62.2902 176.554 -178.5058 60.4102 -60.7456 50.4261 -73.4015 170.4753 -72.2739 163.8985 47.7752 179.921 0.0066 -0.0064 179.9946 -179.9651 -0.0235 -179.9702 0.0233 -0.955 179.1022 147.4446 -32.4982 179.9977 0.0044 0.0161 -179.8494 -179.9873 0.0072 -0.0215 179.8439 -0.6178 179.3874 -152.402 27.6032 179.9064 0.0273 -0.0273 -179.9064 178.284 -56.2909 58.512 -59.3382 66.087 -179.1102 56.3017 -178.2731 -63.4703 179.1357 -57.7806 59.1092 56.7556 179.8393 -63.2708 -61.7115 61.3722 178.2621 -89.913 90.0002 145.0623 -35.0245 30.0641 -150.0226 0.0083 179.9495 -179.901 0.0402 -0.0088 179.9846 179.9904 -0.0163 -179.9905 0.0039 0.0103 -179.9952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 194 222 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 37 37 37 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= 11325 NPrTT= 57744 LenC2= 9627 LenP2D= 30756. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 7.16D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00271 0.00349 0.00475 0.00824 0.00847 0.00926 0.00994 0.01404 0.01531 0.01539 0.01544 0.01675 0.01779 0.02140 0.02164 0.02295 0.02326 0.02370 0.02435 0.02468 0.02512 0.02578 0.03626 0.03960 0.04062 0.04297 0.04845 0.05083 0.05410 0.05592 0.07049 0.07064 0.07476 0.07508 0.08132 0.09530 0.09548 0.11902 0.12903 0.12959 0.15178 0.15731 0.15990 0.16000 0.16000 0.16000 0.16000 0.16004 0.16008 0.16017 0.16033 0.16067 0.17793 0.18595 0.21760 0.21840 0.23447 0.23767 0.24715 0.24985 0.24999 0.25000 0.25001 0.25030 0.25198 0.25204 0.25911 0.28940 0.29904 0.33515 0.33729 0.33876 0.33926 0.33989 0.34009 0.34046 0.34081 0.34109 0.34159 0.34189 0.34211 0.34451 0.36268 0.36530 0.38332 0.39312 0.42262 0.43379 0.44172 0.45425 0.45559 0.45616 0.45819 0.45867 0.46054 0.47207 0.49405 0.52201 0.52909 0.53258 0.53892 0.55755 0.56703 0.57222 0.57654 RFO step: Lambda=-1.39198591D-07. 1 2 0.00118747 0.00000055 0.00000272 0.00000271 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 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 A61 A62 A63 A64 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 2.80053 2.79303 2.79274 2.54432 2.59913 2.56410 2.60815 2.61063 1.92530 1.91786 2.59912 2.57768 2.55904 2.62623 2.58552 1.92135 1.92648 2.59944 1.91970 1.92065 2.94097 2.91505 2.09219 2.08944 2.86142 2.09900 2.08844 2.12392 2.09517 2.76396 2.72678 2.73963 2.08798 2.11752 2.08766 2.11822 2.08379 2.08717 1.94946 1.97742 1.94682 2.06540 2.04795 2.04732 2.13615 2.09806 2.01393 2.02409 2.09045 2.05945 2.13328 2.08168 2.07152 2.12999 1.94406 1.94375 1.88437 1.89214 1.93370 1.86452 1.97862 1.91252 1.90189 1.92833 1.87409 1.86438 1.97796 1.95048 1.87138 1.90179 1.89714 1.86054 2.06888 2.07890 2.13532 2.02654 2.15072 2.10589 2.13983 2.09599 2.04734 1.91550 1.98056 1.91380 1.88415 1.88439 1.88277 1.97296 1.92862 1.90804 1.88747 1.88526 1.87868 2.07636 2.08356 2.12326 2.09155 2.11831 2.07332 2.23943 2.03732 2.00643 -2.92998 1.19628 -0.83652 1.13686 -1.02007 -3.05287 0.99334 -1.11615 3.06053 -3.05701 1.11668 -0.98983 1.05727 -1.06077 -3.12536 -1.16047 3.00467 0.94009 3.12701 -0.00143 0.00475 3.13921 3.13676 0.00498 3.14136 -0.00162 0.00656 3.13862 3.08639 -0.06474 3.13930 -0.00087 -0.00046 3.14140 -3.14002 0.00120 0.00029 -3.14156 0.00193 -3.13929 3.13756 -0.00366 3.14076 -0.00060 0.00092 -3.14045 3.11735 -1.00272 1.03154 -1.05115 1.11197 -3.13696 0.99057 -3.12950 -1.09525 2.98998 -1.10983 0.91127 0.84542 3.02880 -1.23329 -1.19527 0.98811 3.00920 -1.78683 1.34116 2.34188 -0.81331 0.31481 -2.84038 -0.00357 -3.13493 -3.13148 0.02034 -0.00329 3.13687 -3.13795 0.00221 -3.13722 0.00400 -0.00239 3.13884 0.00002 0.00002 0.00001 -0.00001 -0.00006 0.00005 0.00001 0.00003 0.00000 0.00000 -0.00004 0.00008 0.00007 0.00000 0.00006 -0.00001 0.00002 0.00001 0.00000 -0.00001 0.00002 -0.00003 0.00000 -0.00003 0.00002 -0.00001 -0.00003 0.00000 0.00000 0.00002 -0.00002 0.00003 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 0.00002 -0.00001 0.00004 0.00001 -0.00001 0.00003 -0.00001 -0.00001 -0.00004 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00002 0.00002 -0.00002 0.00000 -0.00003 -0.00001 0.00002 0.00002 0.00000 -0.00001 0.00004 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00003 -0.00002 0.00005 0.00001 -0.00003 0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00003 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00002 0.00001 0.00001 0.00000 -0.00003 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00003 0.00001 0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00002 0.00000 0.00002 0.00000 0.00001 0.00001 0.00002 -0.00001 0.00001 -0.00002 0.00000 0.00003 0.00006 0.00004 0.00001 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0.00042 0.00068 0.00042 0.00030 0.00054 0.00042 -0.00053 0.00024 -0.00065 0.00012 0.00006 0.00012 0.00006 0.00002 -0.00012 0.00013 0.00001 0.00005 0.00000 -0.00001 -0.00007 0.00017 0.00017 0.00002 0.00010 -0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00005 -0.00015 -0.00001 -0.00007 0.00008 0.00000 -0.00008 0.00003 0.00001 0.00003 0.00005 0.00006 -0.00003 -0.00001 -0.00005 0.00000 -0.00003 -0.00007 -0.00011 0.00014 0.00001 0.00010 0.00005 -0.00010 0.00020 -0.00004 -0.00008 -0.00012 0.00007 -0.00004 -0.00004 -0.00001 0.00001 0.00000 0.00001 -0.00030 0.00027 0.00019 -0.00009 -0.00009 -0.00014 -0.00012 0.00021 0.00013 -0.00007 0.00000 0.00016 -0.00005 -0.00014 0.00000 0.00004 -0.00002 0.00001 -0.00007 0.00006 -0.00017 -0.00003 0.00020 0.00002 -0.00008 0.00006 -0.00014 -0.00002 -0.00004 -0.00001 0.00016 0.00007 -0.00001 -0.00004 -0.00015 -0.00002 0.00002 0.00020 0.00005 -0.00007 0.00002 -0.00001 -0.00002 0.00003 0.00014 -0.00011 -0.00003 0.00009 0.00000 0.00014 0.00006 -0.00003 0.00011 -0.00016 -0.00002 -0.00006 -0.00005 0.00008 0.00004 -0.00101 -0.00096 -0.00109 -0.00099 -0.00093 -0.00106 -0.00040 -0.00048 0.00009 -0.00013 -0.00053 -0.00010 -0.00031 -0.00030 0.00047 0.00005 0.00171 0.00129 0.00033 0.00032 -0.00105 -0.00061 -0.00045 0.00027 0.00076 0.00033 0.00116 0.00045 0.00046 -0.00024 -0.00058 -0.00020 -0.00044 -0.00006 0.00047 0.00045 0.00050 0.00051 0.00049 0.00055 0.00040 0.00038 0.00043 0.00033 0.00039 0.00038 0.00057 0.00063 0.00063 0.00062 0.00068 0.00067 0.00006 0.00014 0.00022 0.00030 0.00019 0.00027 0.00052 0.00097 0.00044 0.00089 0.00032 0.00034 0.00054 0.00056 -0.00066 0.00006 -0.00087 -0.00015 2.80059 2.79314 2.79280 2.54435 2.59901 2.56422 2.60816 2.61068 1.92530 1.91786 2.59905 2.57785 2.55921 2.62624 2.58563 1.92133 1.92650 2.59943 1.91971 1.92064 2.94102 2.91491 2.09218 2.08936 2.86150 2.09900 2.08836 2.12395 2.09518 2.76399 2.72683 2.73968 2.08795 2.11751 2.08760 2.11822 2.08377 2.08710 1.94936 1.97755 1.94683 2.06550 2.04799 2.04722 2.13635 2.09802 2.01385 2.02397 2.09052 2.05941 2.13324 2.08167 2.07153 2.12998 1.94407 1.94345 1.88465 1.89233 1.93361 1.86443 1.97848 1.91239 1.90210 1.92846 1.87402 1.86438 1.97812 1.95043 1.87123 1.90179 1.89718 1.86052 2.06889 2.07883 2.13539 2.02636 2.15069 2.10609 2.13985 2.09590 2.04741 1.91536 1.98053 1.91376 1.88413 1.88456 1.88284 1.97295 1.92858 1.90789 1.88745 1.88528 1.87888 2.07641 2.08350 2.12328 2.09154 2.11829 2.07335 2.23957 2.03721 2.00640 -2.92988 1.19629 -0.83638 1.13691 -1.02010 -3.05276 0.99319 -1.11617 3.06047 -3.05707 1.11676 -0.98979 1.05625 -1.06173 -3.12645 -1.16146 3.00374 0.93902 3.12661 -0.00191 0.00484 3.13908 3.13623 0.00488 3.14105 -0.00192 0.00703 3.13866 3.08810 -0.06345 3.13963 -0.00055 -0.00151 3.14078 -3.14047 0.00147 0.00105 -3.14123 0.00309 -3.13884 3.13803 -0.00391 3.14018 -0.00080 0.00048 -3.14051 3.11782 -1.00226 1.03204 -1.05063 1.11247 -3.13642 0.99096 -3.12912 -1.09482 2.99031 -1.10944 0.91165 0.84600 3.02943 -1.23266 -1.19465 0.98878 3.00988 -1.78678 1.34130 2.34210 -0.81302 0.31500 -2.84011 -0.00305 -3.13396 -3.13105 0.02123 -0.00297 3.13720 -3.13740 0.00277 -3.13788 0.00406 -0.00326 3.13868 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000076 0.000018 0.006200 0.001187 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.492978e-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 1 1 1 2 2 3 3 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 9 10 10 10 11 11 12 14 14 15 15 15 16 16 16 11 15 16 12 14 13 17 13 32 33 17 19 18 19 18 34 35 19 36 37 10 11 20 21 12 22 23 24 25 13 17 18 26 27 28 29 30 31 1.482 1.478 1.4779 1.3464 1.3754 1.3569 1.3802 1.3815 1.0188 1.0149 1.3754 1.3641 1.3542 1.3897 1.3682 1.0167 1.0194 1.3756 1.0159 1.0164 1.5563 1.5426 1.1071 1.1057 1.5142 1.1107 1.1052 1.1239 1.1087 1.4626 1.443 1.4497 1.1049 1.1205 1.1047 1.1209 1.1027 1.1045 -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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A61 A62 A63 A64 11 11 15 12 13 13 13 32 17 18 18 18 34 19 19 36 10 10 10 11 11 20 9 9 9 12 12 22 1 1 1 9 9 24 2 2 10 3 3 4 2 2 17 1 1 1 26 26 27 1 1 1 29 29 30 3 3 5 6 6 7 5 5 6 1 1 1 2 3 4 4 4 5 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 15 16 16 14 17 32 33 33 19 19 34 35 35 36 37 37 11 20 21 20 21 21 12 22 23 22 23 23 9 24 25 24 25 25 10 13 13 4 12 12 17 18 18 26 27 28 27 28 28 29 30 31 30 31 31 5 14 14 7 14 14 6 8 8 111.696 113.2977 111.5448 118.3385 117.3386 117.3027 122.3925 120.2099 115.3899 115.9718 119.7737 117.9977 122.2277 119.2716 118.6891 122.0392 111.3866 111.3689 107.9666 108.4116 110.793 106.829 113.3664 109.5791 108.9701 110.485 107.3777 106.821 113.3288 111.7541 107.2219 108.9644 108.6979 106.6011 118.5382 119.1123 122.3451 116.1121 123.227 120.6586 122.6033 120.0914 117.3042 109.7501 113.4775 109.6525 107.9536 107.9677 107.8747 113.0422 110.5019 109.3226 108.144 108.0176 107.6407 118.9668 119.3794 121.6537 119.8372 121.3703 118.7925 128.3099 116.7299 114.9602 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 15 15 15 16 16 16 11 11 11 16 16 16 11 11 11 15 15 15 14 14 12 12 17 17 13 13 32 32 33 33 19 19 17 17 19 19 18 18 34 34 35 35 36 36 37 37 11 11 11 20 20 20 21 21 21 10 10 10 20 20 20 21 21 21 9 9 22 22 23 23 2 2 10 10 2 2 18 18 2 2 17 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 14 14 14 14 14 14 14 11 11 11 11 11 11 15 15 15 15 15 15 16 16 16 16 16 16 12 12 14 14 13 13 17 17 13 13 13 13 17 17 19 19 18 18 19 19 18 18 18 18 19 19 19 19 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 17 17 17 17 18 18 18 9 24 25 9 24 25 26 27 28 26 27 28 29 30 31 29 30 31 10 13 17 18 4 12 5 14 3 12 3 12 3 14 6 8 7 14 5 8 6 14 6 14 5 6 5 6 12 22 23 12 22 23 12 22 23 1 24 25 1 24 25 1 24 25 2 13 2 13 2 13 3 4 3 4 3 5 3 5 6 7 6 -167.8752 68.5419 -47.929 65.1371 -58.4458 -174.9167 56.9143 -63.9508 175.3554 -175.154 63.9808 -56.713 60.5769 -60.7778 -179.0697 -66.4902 172.155 53.8632 179.1645 -0.0819 0.272 179.8636 179.7233 0.2852 179.9869 -0.093 0.3758 179.8294 176.8369 -3.7095 179.8684 -0.0498 -0.0262 179.9887 -179.9099 0.0686 0.0167 -179.998 0.1107 -179.8683 179.7692 -0.2098 179.9525 -0.0345 0.0525 -179.9345 178.6111 -57.4513 59.1027 -60.2263 63.7113 -179.7346 56.7553 -179.3072 -62.7531 171.3132 -63.5884 52.2119 48.4393 173.5376 -70.6621 -68.484 56.6144 172.4147 -102.3779 76.8428 134.18 -46.5993 18.0373 -162.742 -0.2045 -179.618 -179.4208 1.1657 -0.1887 179.7292 -179.7911 0.1269 -179.7495 0.2292 -0.1367 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 244.17129999999986 AuxInfo=1/0/N:15,16,9,10,11,12,14,13,18,17,19,4,7,8,2,3,6,5,1/E:(1,2)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,15.2,16.2,17.2,18.2/rA:37NN2N2NN2N2NNCCCC3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s1s9;s2s10;s3s4s12;s2;s1;s1;s3s5s14;s6s7s14;s5s6s8;s9;s9;s10;s10;s11;s11;s15;s15;s15;s16;s16;s16;s4;s4;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.598606 0.000000 6.887588 2.767162 0.000000 5.573392 3.641137 2.376003 0.000000 8.620828 3.619401 2.315485 4.691483 0.000000 8.927719 3.636253 4.101456 6.273675 2.397925 0.000000 7.562342 2.757424 4.757300 6.299546 4.114993 2.362334 0.000000 10.608996 5.438386 4.662511 7.038504 2.347028 2.341414 4.703564 0.000000 2.451107 3.256992 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8.046170 9.732290 7.988265 7.829345 0.000000 7.333037 2.400096 4.934727 6.081357 4.756319 3.264640 1.019447 5.571354 5.181983 4.368277 6.204751 3.697732 4.793684 2.571833 8.507903 7.189045 4.001353 2.054457 4.380670 5.903304 4.676795 5.236917 3.853590 5.846199 6.766187 8.852547 8.469822 9.370700 6.960078 6.572849 8.218905 6.851318 6.398144 1.782841 0.000000 11.552661 6.013136 5.605487 7.919215 3.256969 2.486977 4.748735 1.015863 9.150826 8.375095 10.611717 6.923859 6.719716 4.662979 12.946289 11.420799 4.381807 3.833385 2.071392 9.246463 8.737687 8.993864 8.507685 10.715972 11.049141 13.178381 13.261171 13.653753 11.583203 10.488208 12.265813 7.987030 8.808746 4.649366 5.714929 0.000000 11.288486 6.039020 4.785114 7.078942 2.498459 3.260560 5.595365 1.016364 8.890402 8.154292 10.404089 6.642326 6.070947 4.678046 12.687650 11.286529 3.863270 4.382035 2.065790 8.787097 8.615689 8.644201 8.505220 10.687366 10.744750 12.827662 13.139165 13.351758 11.614809 10.341754 12.079709 6.941426 8.047466 5.785245 6.430220 1.777763 0.000000 0.8537666 0.1461074 0.1331245 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= 214 214 214 214 214 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 11325 NPrTT= 57744 LenC2= 9491 LenP2D= 30255. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 8.73D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 212 212 213 213 213 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -866.509724361446 -866.634573382394 -0.124849020949 -866.810483895059 -0.175910512665 -866.815453777758 -0.004969882699 -866.844765523201 -0.029311745443 -866.848618064013 -0.003852540812 -866.848835717980 -0.000217653967 -866.848850760461 -0.000015042481 -866.848857167634 -0.000006407173 -866.848767825429 0.000089342205 -866.848767774274 0.000000051155 -866.848768077480 -0.000000303206 -866.848768196843 -0.000000119363 -866.848768216996 -0.000000020153 -866.848768217394 -0.000000000398 -866.848768217431 -0.000000000037 -866.848768217494 -0.000000000064 -866.848768217 17 8.640486379981e+02 -4.839630534126e+03 1.698984052837e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022718. IVT= 174564 IEndB= 174564 NGot= 402653184 MDV= 73478895 LenX= 73478895 LenY= 73427378 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.22830180e+00 7.96381141e-01 -1.00448286e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 7 7 7 7 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 1 1 1 1 -0.006703380 -0.001501194 0.006962300 -0.016011887 0.009613249 -0.006264731 -0.013502848 -0.043243947 0.006488233 0.015283125 0.011948005 0.001247505 0.029085562 -0.019241307 0.014506284 -0.006150396 0.029350693 -0.011694349 0.014301120 -0.022364140 0.014752877 -0.026064815 0.003925311 -0.008434510 0.006185661 -0.001925286 -0.007068738 -0.007735477 0.003311279 -0.010207724 0.010173332 -0.010551728 0.009217753 -0.029754243 0.052409808 -0.026702858 0.012093148 -0.061235421 0.025032210 -0.018207226 -0.005067300 -0.001789526 -0.005180868 -0.007447025 0.005713460 -0.004275995 0.000607854 0.016648272 0.007717685 -0.009896962 0.002102747 0.004301147 0.085905110 -0.019894278 0.045654534 -0.030771357 0.019260670 -0.003091913 -0.003644736 0.006434038 0.000660074 0.004423274 0.002281432 -0.001451397 -0.007711316 -0.000762460 0.000850070 0.005117796 -0.001742744 0.001180623 0.010796895 -0.011918970 -0.004090695 -0.005511563 -0.002376600 -0.000200276 -0.005465189 -0.003606034 -0.003874340 0.010215439 -0.010513827 -0.002527218 0.002348583 0.004858919 0.003440143 0.011164426 -0.009257495 0.006213822 -0.001174821 -0.000105468 -0.006178291 0.000452801 0.001747647 0.004762678 -0.004565014 0.003157926 -0.006054963 0.000279977 -0.002859504 0.005331199 0.003815967 0.001165021 -0.007067465 -0.003850232 -0.006774667 0.001720953 0.004774082 -0.000865383 -0.000831183 -0.005292011 0.001262571 0.085905110 0.016463782 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -866.883731802982 -866.883746139439 -0.000014336457 -866.883745724241 0.000000415199 -866.883746238327 -0.000000514087 -866.883746252889 -0.000000014561 -866.883746256766 -0.000000003877 -866.883746257101 -0.000000000335 -866.883746257089 0.000000000011 -866.883746257133 -0.000000000043 -866.883746257 9 8.628206376314e+02 -4.784265786603e+03 1.672247338236e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022718. IVT= 174564 IEndB= 174564 NGot= 402653184 MDV= 73478895 LenX= 73478895 LenY= 73427378 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= 25651 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 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 -14.019432 -14.014106 -14.011791 -14.004775 -13.991247 -13.988010 -13.983458 -13.970191 -9.993539 -9.985697 -9.984091 -9.964158 -9.946660 -9.931741 -9.922565 -9.911852 -9.909971 -9.909271 -9.900618 -0.920045 -0.895477 -0.863764 -0.846253 -0.836734 -0.823011 -0.794144 -0.775667 -0.727630 -0.686228 -0.640191 -0.636810 -0.610060 -0.594199 -0.571896 -0.556492 -0.526391 -0.517484 -0.513677 -0.498054 -0.483392 -0.463255 -0.444069 -0.432741 -0.427923 -0.420910 -0.412789 -0.411403 -0.401435 -0.398616 -0.390634 -0.370801 -0.364459 -0.346854 -0.345315 -0.336689 -0.328279 -0.324551 -0.313552 -0.305211 -0.298861 -0.291211 -0.275391 -0.250210 -0.241331 -0.210931 -0.208075 -0.199887 -0.179923 -0.177724 -0.162394 -0.079917 -0.038719 -0.006735 0.039112 0.051131 0.068074 0.074480 0.082413 0.095475 0.101275 0.105092 0.111663 0.117854 0.120726 0.126857 0.132335 0.132994 0.136188 0.146460 0.153267 0.157501 0.168381 0.176738 0.180847 0.186341 0.192660 0.194721 0.200182 0.201517 0.210235 0.214389 0.224226 0.231075 0.238009 0.244238 0.247378 0.255207 0.257520 0.264328 0.271230 0.276762 0.290452 0.300052 0.307554 0.317481 0.320551 0.325553 0.334199 0.339934 0.345294 0.349738 0.355394 0.356824 0.365852 0.368897 0.373045 0.385992 0.394089 0.401769 0.410804 0.412937 0.419328 0.432523 0.435295 0.447097 0.450457 0.463468 0.464839 0.477776 0.479348 0.492027 0.492795 0.511234 0.511608 0.534406 0.556787 0.565222 0.586062 0.588305 0.602092 0.612182 0.614410 0.623749 0.634025 0.666165 0.669937 0.687557 0.717441 0.726366 0.732548 0.755208 0.762837 0.770931 0.791736 0.800267 0.809273 0.834017 0.839474 0.851595 0.880696 0.891331 0.908430 0.930509 0.942614 0.945158 0.954057 0.965803 0.978877 0.994248 1.009722 1.017517 1.028365 1.037561 1.053641 1.059764 1.076505 1.092600 1.114724 1.123322 1.128635 1.140572 1.147176 1.163735 1.201612 1.218723 1.239038 1.295846 1.319729 1.332844 1.373370 1.410605 1.432911 1.470913 1.493790 1.526179 1.539029 1.587008 22.356646 22.429426 22.476749 22.522048 22.569617 22.589674 22.593293 22.631400 22.660803 22.674119 22.691133 31.463009 31.475782 31.478215 31.529363 31.540463 31.560764 31.572749 31.607256 22.045717 22.045591 22.045538 22.045826 22.050140 22.045278 22.045976 22.045465 15.958287 15.956249 15.955594 15.955121 15.954846 15.952288 15.958715 15.957726 15.957716 15.956359 15.957437 1.786648 1.845290 1.936677 1.981857 1.743714 1.983541 2.009316 2.112600 1.507288 1.718552 1.630686 1.416184 1.791115 1.689658 1.709150 1.505846 1.529469 1.378759 1.432271 1.597038 1.546698 1.570647 1.523678 1.315554 1.091031 1.420656 1.392446 1.578120 1.568628 1.319634 1.033294 1.351959 1.359211 1.130469 1.110187 1.210344 1.306415 1.136954 1.348048 1.356986 1.344358 1.233935 1.488622 1.965337 1.888168 1.736003 1.927708 1.754173 1.653172 1.897590 1.654762 1.872651 1.811521 1.943474 1.674355 1.689387 1.119978 1.416361 1.453565 1.359357 1.274444 1.261178 1.252942 1.313210 1.266121 1.198757 1.934854 1.555689 1.208394 1.213543 1.050881 1.498783 1.235596 1.696328 1.285131 1.419048 1.411817 1.649443 1.595085 1.751639 1.596328 1.743693 1.919864 1.813550 1.640637 1.356535 1.536080 1.422037 1.271773 1.580630 1.486968 1.525821 1.594313 1.580699 1.479511 2.106852 1.731556 1.265810 2.221096 1.538891 1.528273 1.449054 1.859150 1.778838 1.965095 2.176626 2.388246 1.995461 2.358981 1.777316 2.005730 2.304954 2.138481 2.079139 2.268327 2.059195 2.299779 2.388231 2.645728 2.483875 2.170115 1.996868 2.459253 2.238581 2.841917 2.431514 1.950424 2.122155 2.213717 2.654151 3.193440 2.268457 2.274186 2.264499 2.417555 2.257946 2.037011 2.379981 2.283285 2.149272 2.122219 2.189221 2.072171 2.410603 2.345020 2.617293 2.741890 2.883659 2.460851 2.724867 2.814947 2.719397 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 1.15941 0.83092 0.83337 0.73257 0.89665 1.11022 0.99869 0.06450 0.27525 0.17892 1.15972 0.83031 0.88247 0.75386 0.94833 1.09174 0.89213 -0.06326 0.25222 0.28307 1.15970 0.83033 0.88151 0.75651 0.92368 1.08345 0.93217 -0.11021 0.26206 0.28433 1.15906 0.83131 0.81854 0.75166 0.99292 0.99791 1.16137 0.19084 0.25122 0.47675 1.15969 0.83037 0.88124 0.73188 0.92683 1.05524 0.96824 -0.02049 0.20576 0.30921 1.15964 0.83047 0.87613 0.72305 1.00935 1.01770 0.93339 0.12558 0.17158 0.25033 1.15905 0.83133 0.82018 0.74367 1.01997 0.99317 1.14406 0.21098 0.23736 0.45828 1.15907 0.83134 0.82374 0.72495 0.97157 1.02821 1.15315 0.20642 0.22011 0.46592 1.17430 0.81419 0.72538 0.62200 0.85488 0.92381 0.87756 0.05471 0.23175 0.12636 1.17425 0.81414 0.71939 0.69225 0.86237 0.93109 0.88751 0.07625 0.23216 0.14717 1.17437 0.81419 0.73222 0.61966 0.84366 0.93270 0.84147 0.03745 0.23572 0.10135 1.17433 0.81406 0.76001 0.36803 0.89896 0.85460 0.82188 -0.11419 0.13451 0.19005 1.17442 0.81403 0.77354 0.32766 0.87039 0.86908 0.80338 0.00846 0.13164 0.19272 1.17417 0.81412 0.75185 0.36182 0.86042 0.90954 0.87439 0.05071 0.08726 0.22950 1.17431 0.81432 0.73463 0.68202 0.81167 0.93636 0.92294 0.10676 0.21906 0.21288 1.17429 0.81434 0.73334 0.69292 0.95059 0.83830 0.88681 0.22733 0.13797 0.17037 1.17437 0.81408 0.77522 0.32820 0.88150 0.88055 0.80503 -0.07256 0.22490 0.22120 1.17442 0.81398 0.77952 0.26502 0.89960 0.86704 0.77975 0.07158 0.08241 0.12912 1.17445 0.81428 0.78305 0.25313 0.86130 0.86744 0.79416 0.03899 0.27435 0.18763 0.51242 0.27148 0.51483 0.24995 0.51174 0.28943 0.50999 0.25399 0.51021 0.31057 0.51659 0.27875 0.51389 0.26263 0.50874 0.30383 0.51316 0.26371 0.50815 0.30622 0.51535 0.24745 0.51316 0.26610 0.48589 0.18156 0.49403 0.17761 0.48870 0.18696 0.48251 0.17233 0.48975 0.18478 0.48840 0.18060 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 37 N N N N 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 H H H H -0.080500 -0.030592 -0.003532 -0.631580 -0.047982 -0.097229 -0.618044 -0.584488 -0.404944 -0.536583 -0.332806 0.097746 0.034681 -0.113772 -0.614950 -0.626271 -0.032485 0.137553 -0.048772 0.216099 0.235220 0.198825 0.236022 0.179219 0.204663 0.223475 0.187439 0.223126 0.185632 0.237199 0.220742 0.332545 0.328364 0.324345 0.345164 0.325469 0.331001 0.00000 -1.25957986e+00 7.15486422e-01 -5.50682881e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.2015 1.8186 -1.3997 3.9391 -93.4166 -103.5711 -114.8199 8.1536 3.8470 -0.9783 10.5193 0.3647 -10.8840 8.1536 3.8470 -0.9783 133.1064 -5.7777 -8.0174 1.4662 20.2425 20.5217 15.3592 3.7568 -17.2281 -14.4581 -7386.6555 -1045.3533 -508.8938 -40.4324 317.4012 192.0896 -30.2737 35.4428 64.7421 -1675.1012 -1541.9806 -279.5397 49.8284 -28.5568 3.3665 0 -866.8837463 5.158E-9 3.082E-5 7.8208279,0.2711824,-8.0920103,6.0620034,2.8601423,-0.7273432 C01 [X(C11H18N8)] -1.2595799 0.7154864 -0.5506829 @ 0.000023763 -0.000000146 0.000002312 0.000077141 -0.000030648 0.000011149 0.000029334 -0.000016640 0.000005426 -0.000001694 -0.000018600 -0.000016746 -0.000050397 -0.000093931 -0.000026308 0.000106255 0.000004728 0.000011627 0.000019400 0.000084320 0.000034051 0.000004767 -0.000022225 0.000017241 -0.000034650 0.000032964 -0.000004794 -0.000009152 -0.000000494 -0.000047136 0.000047442 -0.000006412 0.000012197 0.000003777 0.000050617 0.000010803 -0.000053796 0.000034324 0.000006678 -0.000074782 -0.000024712 0.000030811 -0.000068043 -0.000014617 -0.000003147 -0.000013970 0.000012066 0.000053704 0.000056947 0.000019381 -0.000019700 -0.000041846 -0.000054108 -0.000046957 -0.000033152 0.000106266 0.000048758 0.000028883 -0.000003854 -0.000010293 -0.000027009 -0.000026288 0.000000754 -0.000013070 0.000017634 0.000003361 0.000015551 -0.000019696 0.000010695 -0.000000682 0.000005654 -0.000001061 -0.000006765 0.000008332 -0.000002202 0.000018596 0.000013617 -0.000005550 0.000007130 -0.000007264 0.000001948 0.000018852 0.000002655 -0.000011822 0.000008507 -0.000008871 0.000005857 -0.000011499 -0.000010161 -0.000008111 -0.000000887 -0.000010307 -0.000030589 -0.000000019 -0.000000388 -0.000010282 0.000004539 -0.000023769 -0.000018845 -0.000010839 -0.000001353 -0.000010205 -0.000021865 -0.000001312 0.000007910 0.000003542 -0.000001738 -0.000001697 -0.000000310 0.000004977 0.000000162 244.17129999999986 AuxInfo=1/0/N:15,16,9,10,11,12,14,13,18,17,19,4,7,8,2,3,6,5,1/E:(1,2)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,15.2,16.2,17.2,18.2/rA:37NN2N2NN2N2NNCCCC3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s1s9;s2s10;s3s4s12;s2;s1;s1;s3s5s14;s6s7s14;s5s6s8;s9;s9;s10;s10;s11;s11;s15;s15;s15;s16;s16;s16;s4;s4;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000132428 EM64L-G09RevD.01 15-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C11H18N8)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 244.17129999999986 0 1 AuxInfo=1/0/N:15,16,9,10,11,12,14,13,18,17,19,4,7,8,2,3,6,5,1/E:(1,2)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,15.2,16.2,17.2,18.2/rA:37NN2N2NN2N2NNCCCC3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s1s9;s2s10;s3s4s12;s2;s1;s1;s3s5s14;s6s7s14;s5s6s8;s9;s9;s10;s10;s11;s11;s15;s15;s15;s16;s16;s16;s4;s4;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23124.inp" -scrdir="/scratch/" chk=000132428-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 000132428 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 14 14 14 14 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 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 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 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 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| 0.000216 0.000062 0.101725 0.028373 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.376801e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1382.3140478224 226 528 226 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 37 37 37 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 0 244.17129999999986 AuxInfo=1/0/N:15,16,9,10,11,12,14,13,18,17,19,4,7,8,2,3,6,5,1/E:(1,2)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,15.2,16.2,17.2,18.2/rA:37NN2N2NN2N2NNCCCC3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s1s9;s2s10;s3s4s12;s2;s1;s1;s3s5s14;s6s7s14;s5s6s8;s9;s9;s10;s10;s11;s11;s15;s15;s15;s16;s16;s16;s4;s4;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.916213 0.000000 6.961596 2.861481 0.000000 5.442194 3.681858 2.323704 0.000000 8.883612 3.724263 2.373874 4.697574 0.000000 9.361629 3.687128 4.199549 6.309799 2.478371 0.000000 8.128039 2.798344 4.860926 6.358058 4.200282 2.355729 0.000000 10.914035 5.467912 4.705500 7.028934 2.332535 2.331730 4.687087 0.000000 2.527133 3.444325 4.583584 3.437887 6.448350 6.955219 5.890052 8.497449 0.000000 3.888986 2.460397 3.863466 2.978687 5.681339 6.131092 5.066333 7.729318 1.556293 0.000000 1.481976 4.747295 6.043012 4.617533 7.951716 8.342803 7.033724 9.986454 1.542581 2.559782 0.000000 5.087693 1.346398 2.480983 2.471529 4.167212 4.782250 4.144401 6.240620 2.565951 1.514200 3.922005 0.000000 5.731031 2.422447 1.356862 1.381485 3.595464 4.965223 5.001689 5.886700 3.354924 2.608041 4.751777 1.462624 0.000000 7.099873 1.375399 2.437422 4.093179 2.461060 2.445316 2.425789 4.092854 4.617752 3.724006 6.019836 2.337213 2.711708 0.000000 1.478006 7.175033 8.261394 6.566519 10.253157 10.710860 9.362616 12.309514 3.829051 4.983197 2.449537 6.323698 6.978342 8.419325 0.000000 1.477852 6.095586 7.340056 6.186649 9.001843 9.251196 7.954689 10.857885 3.065982 4.531032 2.472395 5.516315 6.246653 7.193581 2.443932 0.000000 7.584842 2.472355 1.380174 3.582879 1.375395 2.819410 3.719258 3.567092 5.115855 4.306209 6.601660 2.792168 2.337954 1.442950 8.929365 7.777243 0.000000 8.160233 2.448056 3.736461 5.541229 2.832193 1.354185 1.368201 3.555850 5.763464 4.907760 7.090319 3.669586 4.160003 1.449748 9.472360 8.085518 2.470436 0.000000 9.603132 4.092749 3.586459 5.878071 1.364051 1.389738 3.594911 1.375566 7.163475 6.367489 8.637374 4.889860 4.652558 2.717508 10.982312 9.586111 2.315428 2.326697 0.000000 2.684159 3.919919 4.324273 2.887856 6.361215 7.228381 6.492458 8.511791 1.107137 2.214373 2.164284 2.850738 3.136363 4.893969 4.010217 3.299530 5.087372 6.155429 7.233283 0.000000 2.872071 3.269479 4.715956 4.054551 6.273774 6.522548 5.367945 8.156128 1.105682 2.169368 2.193864 2.770363 3.679902 4.364358 4.270741 2.843598 5.007885 5.339313 6.841525 1.776822 0.000000 4.121167 3.268026 4.149819 2.800219 6.161106 6.840575 5.907331 8.295836 2.194167 1.110745 2.783180 2.168814 2.838018 4.425307 4.998997 5.059608 4.807464 5.672894 6.961602 2.576882 3.090891 0.000000 4.205788 2.515299 4.593264 4.018684 6.109125 6.132963 4.691700 7.967944 2.182118 1.105155 2.784696 2.124564 3.468237 3.882049 5.172393 4.725490 4.765257 4.822719 6.593637 3.112553 2.506849 1.779209 0.000000 2.166590 4.786930 6.556044 5.385450 8.273569 8.342881 6.761431 10.175272 2.183950 2.826098 1.123928 4.219942 5.301455 6.126645 2.811483 2.759453 6.923516 7.030968 8.809633 3.090079 2.506128 3.170849 2.590492 0.000000 2.097249 5.144506 6.192791 4.488203 8.253864 8.813316 7.586792 10.377738 2.169185 2.723358 1.108716 4.160553 4.844245 6.415347 2.571419 3.400332 6.889752 7.572338 9.028893 2.554973 3.093539 2.481832 3.027022 1.790115 0.000000 2.123446 7.347073 8.237061 6.345898 10.354401 10.967535 9.700115 12.495692 4.047192 4.989326 2.677774 6.370226 6.916029 8.595744 1.104914 3.398720 9.016285 9.734486 11.164998 4.135099 4.726489 4.759095 5.252227 3.165119 2.316614 0.000000 2.181678 7.406590 8.827168 7.267018 10.713353 10.937766 9.384672 12.686649 4.281670 5.290669 2.796712 6.697879 7.535643 8.708314 1.120544 2.791607 9.373070 9.651333 11.338935 4.705931 4.613642 5.360309 5.244514 2.697316 2.982097 1.799927 0.000000 2.122081 8.030228 8.963300 7.245645 10.954258 11.477429 10.196690 13.005948 4.629524 5.913256 3.403214 7.170164 7.724857 9.220707 1.104740 2.669274 9.666384 10.275354 11.706884 4.643934 4.967166 5.961065 6.171378 3.820474 3.583047 1.787282 1.798886 0.000000 2.176526 6.214635 7.846991 6.860341 9.360653 9.322580 7.789471 11.099186 3.510324 4.786070 2.792996 5.823524 6.758743 7.364335 2.805525 1.120914 8.130389 8.109371 9.812695 4.028235 3.148743 5.387806 4.719360 2.608045 3.763383 3.822176 2.691085 3.140885 0.000000 2.131079 5.447253 6.580893 5.665597 8.122617 8.396349 7.251291 9.926230 2.735247 4.219805 2.747773 4.941987 5.603306 6.424604 3.400400 1.102696 6.958230 7.296002 8.690140 2.866924 2.230668 4.905728 4.514676 3.129181 3.759553 4.230696 3.825522 3.647076 1.800611 0.000000 2.117575 7.113389 8.164136 6.935857 9.840150 10.171589 8.953538 11.690979 4.044669 5.554083 3.417338 6.498654 7.106717 8.155067 2.641902 1.104485 8.656682 9.051185 10.455111 4.079324 3.845123 6.020693 5.810672 3.769825 4.206278 3.640850 3.074763 2.386774 1.800612 1.781571 0.000000 6.226253 4.478014 2.465964 1.018824 4.730655 6.655837 7.018379 7.038552 4.373109 3.997197 5.525885 3.378292 2.058570 4.648340 7.324128 6.962660 3.841177 6.062987 6.019866 3.690428 4.948861 3.771374 5.031207 6.351230 5.357995 7.059830 8.097278 7.923842 7.710138 6.408408 7.626867 0.000000 4.665089 4.034083 3.265919 1.014889 5.627143 7.054177 6.814903 7.948259 2.922427 2.646963 3.865640 2.701801 2.107298 4.716622 5.683803 5.573973 4.433418 6.157544 6.748063 2.338161 3.747599 2.260053 3.719581 4.710023 3.604617 5.387982 6.407178 6.377490 6.271572 5.203261 6.305530 1.763109 0.000000 9.008648 3.814999 5.760891 7.355584 4.795276 2.563546 1.016732 4.806162 6.843209 6.052787 7.941260 5.161117 5.990813 3.353705 10.226117 8.750784 4.537197 2.070576 3.938422 7.466650 6.264776 6.894345 5.615017 7.601353 8.523744 10.603588 10.192235 11.049574 8.513095 8.046170 9.732291 7.988264 7.829344 0.000000 7.333038 2.400096 4.934726 6.081357 4.756318 3.264640 1.019447 5.571354 5.181983 4.368277 6.204752 3.697732 4.793684 2.571833 8.507904 7.189045 4.001352 2.054456 4.380670 5.903303 4.676795 5.236917 3.853590 5.846199 6.766188 8.852547 8.469822 9.370700 6.960078 6.572849 8.218906 6.851318 6.398144 1.782841 0.000000 11.552661 6.013136 5.605487 7.919215 3.256969 2.486977 4.748734 1.015863 9.150825 8.375095 10.611717 6.923859 6.719716 4.662979 12.946289 11.420799 4.381807 3.833385 2.071392 9.246462 8.737687 8.993864 8.507685 10.715972 11.049141 13.178381 13.261171 13.653753 11.583202 10.488208 12.265813 7.987029 8.808745 4.649365 5.714928 0.000000 11.288486 6.039021 4.785115 7.078943 2.498459 3.260560 5.595365 1.016364 8.890402 8.154293 10.404090 6.642325 6.070947 4.678046 12.687651 11.286529 3.863270 4.382035 2.065790 8.787096 8.615690 8.644201 8.505220 10.687366 10.744750 12.827662 13.139165 13.351758 11.614809 10.341755 12.079710 6.941426 8.047466 5.785246 6.430220 1.777763 0.000000 C11H18N8 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 0 244.17129999999986 AuxInfo=1/0/N:15,16,9,10,11,12,14,13,18,17,19,4,7,8,2,3,6,5,1/E:(1,2)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,15.2,16.2,17.2,18.2/rA:37NN2N2NN2N2NNCCCC3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s1s9;s2s10;s3s4s12;s2;s1;s1;s3s5s14;s6s7s14;s5s6s8;s9;s9;s10;s10;s11;s11;s15;s15;s15;s16;s16;s16;s4;s4;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8537666 0.1461074 0.1331245 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= 11325 NPrTT= 57744 LenC2= 9491 LenP2D= 30255. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 8.73D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 212 212 213 213 213 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -866.559507144198 -866.678051509718 -0.118544365520 -866.840100852723 -0.162049343005 -866.845133667986 -0.005032815263 -866.879808429529 -0.034674761543 -866.883396753822 -0.003588324293 -866.883662915695 -0.000266161873 -866.883688020506 -0.000025104811 -866.883695390244 -0.000007369739 -866.883717095734 -0.000021705489 -866.883717206393 -0.000000110659 -866.883717343736 -0.000000137343 -866.883717560201 -0.000000216465 -866.883717579848 -0.000000019647 -866.883717580324 -0.000000000476 -866.883717580368 -0.000000000044 -866.883717580389 -0.000000000021 -866.883717580 17 8.628207154932e+02 -4.784265611305e+03 1.672247130409e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=335023094. IVT= 174940 IEndB= 174940 NGot= 939524096 MDV= 610349431 LenX= 610349431 LenY= 610297914 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= 25651 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 939523496 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=334859123. 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.09D-14 1.00D-09 XBig12= 7.75D+02 1.66D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.09D-14 1.00D-09 XBig12= 2.33D+02 2.16D+00. 111 vectors produced by pass 2 Test12= 1.09D-14 1.00D-09 XBig12= 8.24D-01 7.90D-02. 111 vectors produced by pass 3 Test12= 1.09D-14 1.00D-09 XBig12= 5.29D-04 2.10D-03. 73 vectors produced by pass 4 Test12= 1.09D-14 1.00D-09 XBig12= 8.48D-08 1.99D-05. 11 vectors produced by pass 5 Test12= 1.09D-14 1.00D-09 XBig12= 5.63D-12 1.94D-07. 2 vectors produced by pass 6 Test12= 1.09D-14 1.00D-09 XBig12= 1.27D-15 2.40D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 530 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 197.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 296.450 25.864 182.451 -28.517 8.371 112.727 539.174 77.719 389.393 -80.738 28.609 190.865 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2509.900S 2017-07-15T09:03:42.000+02:00 -14.01944 -14.01411 -14.01180 -14.00478 -13.99122 -13.98802 -13.98346 -13.97019 -9.99354 -9.98571 -9.98410 -9.96416 -9.94667 -9.93175 -9.92255 -9.91185 -9.90996 -9.90927 -9.90062 -0.92005 -0.89548 -0.86377 -0.84626 -0.83672 -0.82302 -0.79415 -0.77567 -0.72763 -0.68623 -0.64019 -0.63680 -0.61006 -0.59420 -0.57190 -0.55649 -0.52639 -0.51748 -0.51368 -0.49806 -0.48339 -0.46326 -0.44407 -0.43274 -0.42792 -0.42091 -0.41279 -0.41141 -0.40144 -0.39862 -0.39063 -0.37080 -0.36446 -0.34685 -0.34531 -0.33669 -0.32828 -0.32455 -0.31355 -0.30521 -0.29886 -0.29121 -0.27539 -0.25022 -0.24134 -0.21094 -0.20808 -0.19989 -0.17993 -0.17773 -0.16238 -0.07993 -0.03872 -0.00675 0.03911 0.05113 0.06808 0.07448 0.08241 0.09547 0.10127 0.10509 0.11165 0.11785 0.12073 0.12686 0.13233 0.13299 0.13619 0.14646 0.15328 0.15749 0.16839 0.17672 0.18084 0.18634 0.19266 0.19472 0.20017 0.20152 0.21022 0.21437 0.22423 0.23108 0.23800 0.24424 0.24735 0.25518 0.25740 0.26433 0.27120 0.27674 0.29044 0.30005 0.30750 0.31745 0.32054 0.32555 0.33418 0.33989 0.34533 0.34973 0.35534 0.35680 0.36584 0.36890 0.37304 0.38596 0.39407 0.40179 0.41076 0.41293 0.41933 0.43246 0.43530 0.44712 0.45045 0.46343 0.46482 0.47778 0.47934 0.49200 0.49280 0.51122 0.51159 0.53444 0.55678 0.56522 0.58606 0.58832 0.60209 0.61216 0.61439 0.62373 0.63401 0.66615 0.66992 0.68756 0.71738 0.72631 0.73250 0.75515 0.76290 0.77093 0.79172 0.80027 0.80927 0.83403 0.83945 0.85159 0.88067 0.89132 0.90842 0.93051 0.94261 0.94512 0.95404 0.96577 0.97887 0.99424 1.00971 1.01747 1.02837 1.03755 1.05362 1.05973 1.07649 1.09255 1.11468 1.12330 1.12863 1.14058 1.14715 1.16373 1.20161 1.21871 1.23902 1.29584 1.31971 1.33284 1.37336 1.41059 1.43290 1.47086 1.49379 1.52618 1.53900 1.58705 22.35664 22.42942 22.47675 22.52205 22.56962 22.58967 22.59329 22.63140 22.66081 22.67412 22.69112 31.46301 31.47578 31.47821 31.52939 31.54046 31.56076 31.57274 31.60725 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 37 N N N N 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 H H H H -0.080444 -0.030598 -0.003476 -0.631518 -0.047883 -0.097126 -0.618032 -0.584478 -0.404843 -0.536587 -0.332997 0.097669 0.034646 -0.113612 -0.614980 -0.626067 -0.032565 0.137396 -0.048960 0.216089 0.235191 0.198827 0.236031 0.179226 0.204731 0.223472 0.187433 0.223120 0.185578 0.237142 0.220703 0.332553 0.328366 0.324350 0.345170 0.325468 0.331007 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 N N N N N N N N C C C C C C C C C C C -0.080444 -0.030598 -0.003476 0.029401 -0.047883 -0.097126 0.051489 0.071997 0.046436 -0.101729 0.050959 0.097669 0.034646 -0.113612 0.019044 0.017355 -0.032565 0.137396 -0.048960 0.00000 1.25598148e+00 -7.93491148e-01 -4.40958381e-01 2.96450281e+02 2.58642976e+01 1.82450788e+02 -2.85172066e+01 8.37121158e+00 1.12727208e+02 -17.8428 -0.0008 -0.0004 -0.0003 2.2567 4.1403 18.2183 26.5619 30.9975 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.7386 26.5026 30.9570 73.3062 92.4427 112.9937 129.5703 158.2790 190.2291 207.7670 216.2322 227.1200 241.9983 282.8550 286.4182 297.8890 308.7397 332.5196 359.0849 379.8831 394.9145 419.0225 454.4747 458.8059 463.0557 484.3561 512.2444 528.2166 548.2893 550.8936 566.5491 578.6514 613.9707 655.0950 667.5186 672.3582 720.6206 747.6082 761.0960 765.0889 801.7071 815.1894 828.6448 870.8603 923.9992 1010.9205 1020.1969 1024.2863 1033.1762 1044.1512 1057.6768 1072.7176 1092.8356 1118.2022 1131.2150 1152.1785 1176.3749 1196.7948 1220.4565 1256.2916 1268.9064 1274.4079 1285.5986 1297.2483 1316.3286 1333.0063 1352.1125 1374.3173 1407.2708 1418.6062 1428.0051 1441.9966 1458.4367 1460.5901 1462.7521 1467.2820 1474.9453 1476.5287 1478.0561 1483.1422 1489.0116 1508.0951 1543.5648 1557.9870 1593.3367 1612.8641 1618.3428 2817.3592 2843.3772 2859.3692 2959.7370 2991.1008 2995.1468 3017.8163 3032.6595 3039.2335 3063.6359 3076.5948 3089.9162 3527.3170 3544.6594 3559.5720 3690.6325 3705.5889 3721.6945 3.0597 3.5140 4.7755 3.7762 2.9208 3.7948 2.3635 3.8717 4.3929 5.8964 3.1450 1.1951 1.1507 6.6953 3.5071 2.8286 2.6057 2.1985 1.3060 3.3580 2.6787 2.8553 1.5515 2.1000 3.3492 2.9863 2.9288 1.6530 4.2150 1.1175 2.0263 2.6749 1.0648 6.7229 6.0920 7.6104 9.9890 1.3555 5.0643 4.1836 4.9886 11.4653 2.8364 1.8047 2.4152 2.6070 2.2178 3.2939 1.6847 2.6462 1.8117 2.1090 1.3952 1.3653 2.1785 1.7287 3.4916 2.7712 1.7231 1.9776 1.9782 1.3779 4.8296 1.2274 2.7888 1.6852 8.3560 1.4000 5.6950 1.1451 5.8144 1.1612 1.3153 1.1086 1.1413 3.3138 1.1302 2.0017 1.0858 1.0834 1.0859 2.9763 3.9571 3.2277 1.6363 1.5461 1.8849 1.0698 1.0575 1.0575 1.0652 1.0688 1.0771 1.0720 1.0723 1.0945 1.1023 1.1010 1.1003 1.0442 1.0456 1.0439 1.1050 1.1034 1.1060 0.0002 0.0015 0.0027 0.0120 0.0147 0.0285 0.0234 0.0571 0.0937 0.1500 0.0866 0.0363 0.0397 0.3156 0.1695 0.1479 0.1463 0.1432 0.0992 0.2855 0.2461 0.2954 0.1888 0.2605 0.4231 0.4128 0.4528 0.2717 0.7466 0.1998 0.3832 0.5277 0.2365 1.6999 1.5993 2.0270 3.0562 0.4464 1.7284 1.4429 1.8891 4.4890 1.1475 0.8064 1.2149 1.5697 1.3600 2.0361 1.0595 1.6998 1.1941 1.4298 0.9817 1.0058 1.6424 1.3521 2.8469 2.3386 1.5122 1.8389 1.8766 1.3185 4.7030 1.2169 2.8471 1.7643 9.0006 1.5579 6.6450 1.3578 6.9858 1.4226 1.6483 1.3934 1.4388 4.2035 1.4486 2.5711 1.3975 1.4041 1.4186 3.9883 5.5549 4.6160 2.4475 2.3696 2.9086 5.0030 5.0371 5.0941 5.4979 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