Gaussian 09 GINC-KIMIK2019 CBGUSER 000297293 EM64L-G09RevD.01 18-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 220.13999999999993 0 1 AuxInfo=1/0/N:8,17,16,15,14,13,12,7,10,9,6,11,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,9.3,10.3,12.3,13.2/rA:31OOONN2CCCC3C3C3CCC3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s1s4;s2s6;s7;s1;s2s9;s3s4s5;s3;s5s12;s9;s10;s14;s15s16;s6;s7;s4;s8;s8;s8;s12;s12;s13;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25162.inp" -scrdir="/scratch/" chk=000297293.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000297293 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 8 9 9 10 12 12 12 13 13 14 14 15 15 16 16 17 6 9 7 10 11 12 6 11 20 11 13 7 18 8 19 21 22 23 10 14 15 13 24 25 26 27 16 28 17 29 17 30 31 1.4559 1.3868 1.4657 1.3856 1.4127 1.47 1.4684 1.4007 1.0289 1.3099 1.4846 1.5515 1.1225 1.5126 1.1156 1.0969 1.0996 1.1014 1.4123 1.3963 1.3967 1.5522 1.0989 1.0989 1.109 1.1092 1.3992 1.0885 1.3991 1.0881 1.3997 1.0892 1.0893 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 7 11 6 6 11 11 1 1 1 4 4 7 2 2 2 6 6 8 7 7 7 21 21 22 1 1 10 2 2 9 3 3 4 3 3 3 13 13 24 5 5 5 12 12 26 9 9 16 10 10 17 14 14 17 15 15 16 1 2 3 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 9 10 12 11 20 20 13 4 7 18 7 18 18 6 8 19 8 19 19 21 22 23 22 23 23 10 14 14 9 15 15 4 5 5 13 24 25 24 25 25 12 26 27 26 27 27 16 28 28 17 29 29 17 30 30 16 31 31 115.6917 113.6003 105.9668 118.0978 115.7707 115.2571 107.7428 109.9731 109.0464 101.3252 111.0208 111.6183 113.4008 109.8843 104.135 106.7184 114.2633 108.8782 112.5995 111.7153 110.8616 111.81 108.2661 107.378 106.5767 121.898 117.3538 120.7342 121.7969 117.5622 120.6053 112.2761 116.3873 131.1333 104.7932 105.3036 105.5082 114.361 114.3165 111.4691 105.0965 109.4788 109.582 112.6707 112.6252 107.3501 118.3995 119.8536 121.7468 118.4399 119.872 121.688 120.896 119.3246 119.779 120.9167 119.3236 119.7592 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 6 6 10 10 10 7 7 12 12 11 11 11 11 11 11 20 20 20 6 6 20 20 13 13 11 11 11 1 1 1 4 4 4 18 18 18 2 2 2 6 6 6 19 19 19 1 1 14 14 1 1 10 10 2 2 9 9 3 3 3 24 24 24 25 25 25 9 9 28 28 10 10 29 29 14 14 30 30 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 6 6 6 9 9 7 7 7 10 10 11 11 12 12 12 6 6 6 6 6 6 11 11 11 11 11 11 13 13 13 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 14 14 14 14 15 15 15 15 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 17 17 17 17 4 7 18 10 14 6 8 19 9 15 4 5 13 24 25 1 7 18 1 7 18 3 5 3 5 3 4 12 26 27 2 8 19 2 8 19 2 8 19 21 22 23 21 22 23 21 22 23 2 15 2 15 16 28 16 28 17 29 17 29 5 26 27 5 26 27 5 26 27 17 30 17 30 16 31 16 31 15 31 15 31 78.9136 -43.0405 -162.885 15.5908 -165.7558 -48.3095 -171.1097 69.5881 20.5133 -161.6449 -174.832 0.5699 -1.03 -121.9989 119.985 77.7144 -161.5127 -33.9262 -64.9282 55.8446 -176.5689 -154.6658 30.8054 -11.8366 173.6346 0.2035 174.5512 -0.8438 -122.0996 120.4129 59.9407 176.5484 -56.6091 -61.3777 55.23 -177.9274 172.0127 -71.3796 55.4629 -176.931 -56.0794 62.6947 63.1856 -175.9629 -57.1888 -61.7076 59.1439 177.918 -2.6021 179.6209 178.7894 1.0124 -179.2466 0.8879 -0.5767 179.5578 -178.4474 1.6575 -0.5786 179.5263 1.1436 120.2856 -118.0989 115.9302 -124.9278 -3.3123 -113.8676 5.2744 126.8899 -0.2633 179.967 179.5995 -0.1701 -0.2604 179.9965 179.6327 -0.1104 0.6921 -179.5658 -179.5392 0.2028 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 182 186 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 31 31 31 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= 8515 NPrTT= 43764 LenC2= 7727 LenP2D= 25503. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 6.55D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 182 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00376 0.00575 0.00603 0.00843 0.00964 0.01241 0.01578 0.01612 0.01899 0.01993 0.02020 0.02095 0.02097 0.02106 0.02116 0.02118 0.02121 0.02606 0.04111 0.04420 0.04564 0.04879 0.05102 0.05408 0.05745 0.05855 0.05903 0.06527 0.08003 0.08630 0.10261 0.10901 0.11233 0.11913 0.12489 0.15818 0.15956 0.15996 0.15999 0.16001 0.16004 0.16029 0.16120 0.17526 0.19160 0.20133 0.21642 0.22000 0.22739 0.23370 0.24232 0.24866 0.25156 0.25472 0.27099 0.27649 0.30976 0.31486 0.31580 0.32111 0.32700 0.32734 0.33187 0.33558 0.33759 0.33804 0.33816 0.34056 0.34899 0.34912 0.35004 0.35074 0.35130 0.36023 0.36342 0.39514 0.41818 0.41918 0.43020 0.43990 0.44722 0.45563 0.45997 0.46239 0.46376 0.47818 0.61701 RFO step: Lambda=-1.81563939D-07. 1 2 3 0.00122325 0.00000112 0.00000000 0.00001309 0.00001306 0.00001306 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 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 2.84538 2.67057 2.82362 2.68751 2.68465 2.83598 2.71831 2.60717 1.93071 2.46728 2.82701 2.91960 2.07861 2.87893 2.09390 2.08732 2.08413 2.08393 2.68671 2.66493 2.66126 2.97062 2.08232 2.08337 2.08773 2.08796 2.66736 2.06821 2.66860 2.06868 2.67683 2.06915 2.06891 1.98613 1.96523 1.82495 2.12696 2.08005 2.06794 1.85977 1.96363 1.87989 1.79642 1.93756 1.90815 1.97461 1.87423 1.86720 1.88736 2.00473 1.88240 1.94367 1.92456 1.91729 1.93758 1.89310 1.89263 1.89781 2.13308 2.06120 2.08891 2.11504 2.06581 2.10226 1.97694 2.07427 2.23183 1.81843 1.87171 1.87330 1.98468 1.98275 1.92313 1.84669 1.91609 1.91332 1.95197 1.95184 1.88382 2.09275 2.06682 2.12355 2.08886 2.07079 2.12349 2.09870 2.08712 2.09734 2.09466 2.08873 2.09977 1.32563 -0.81535 -2.90570 0.24488 -2.89783 -0.93185 -3.09255 1.09525 0.36155 -2.79370 -3.11437 0.01026 -0.02689 -2.13613 2.08089 1.54188 -2.63311 -0.44259 -1.46006 0.64814 2.83865 -3.02032 0.14010 -0.01745 -3.14021 0.01278 3.13462 -0.02908 -2.13822 2.07841 1.16541 -3.04357 -0.86496 -0.99152 1.08269 -3.02189 3.13883 -1.07015 1.10846 -3.09466 -1.00909 1.09057 1.11038 -3.08724 -0.98758 -1.03573 1.04983 -3.13369 0.00611 -3.12154 -3.13434 0.02119 3.13175 0.00156 -0.01094 -3.14113 -3.14071 0.01028 -0.01268 3.13832 0.03430 2.11999 -2.04796 2.06624 -2.13126 -0.01603 -1.99857 0.08712 2.20235 -0.00761 -3.14074 3.12220 -0.01093 -0.00598 -3.13963 3.12592 -0.00773 0.01618 -3.13340 -3.13393 -0.00033 -0.00001 0.00001 -0.00005 0.00002 0.00010 -0.00004 -0.00005 -0.00005 -0.00003 -0.00005 0.00002 0.00004 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00007 0.00000 -0.00002 0.00006 0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00002 0.00003 0.00001 0.00001 0.00001 0.00001 0.00002 0.00003 -0.00002 -0.00003 0.00003 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00004 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 0.00001 0.00002 0.00002 -0.00002 0.00006 -0.00004 -0.00003 0.00001 0.00002 0.00002 0.00001 -0.00003 0.00001 0.00000 0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00003 -0.00002 -0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00002 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00005 0.00000 0.00004 0.00003 -0.00002 -0.00002 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00019 -0.00021 -0.00015 -0.00014 0.00006 -0.00017 0.00012 0.00002 0.00006 -0.00003 -0.00005 -0.00003 -0.00006 -0.00007 -0.00001 -0.00002 0.00004 0.00004 0.00006 0.00002 0.00001 0.00000 0.00001 0.00002 0.00002 0.00001 0.00003 0.00000 0.00003 0.00000 0.00001 0.00001 0.00001 0.00016 0.00026 -0.00003 -0.00008 -0.00020 -0.00023 -0.00004 0.00001 0.00007 0.00020 -0.00011 -0.00003 -0.00012 0.00003 -0.00004 0.00013 0.00001 -0.00013 0.00001 0.00011 0.00000 0.00004 0.00004 -0.00006 -0.00012 -0.00011 0.00010 0.00001 -0.00004 0.00001 0.00003 -0.00005 0.00002 0.00002 0.00004 0.00003 0.00007 -0.00002 -0.00003 -0.00007 0.00001 -0.00002 0.00001 0.00007 0.00007 -0.00014 -0.00004 0.00004 0.00000 -0.00005 0.00006 -0.00001 0.00003 0.00000 -0.00003 0.00003 0.00000 -0.00003 -0.00015 -0.00007 -0.00007 0.00027 0.00028 0.00041 0.00040 0.00035 -0.00017 -0.00023 0.00017 -0.00010 -0.00001 -0.00002 0.00000 -0.00029 -0.00026 -0.00051 0.00148 0.00150 0.00125 0.00151 0.00181 -0.00023 0.00007 0.00016 -0.00015 -0.00015 -0.00022 -0.00005 -0.00038 -0.00040 -0.00049 -0.00038 -0.00040 -0.00048 -0.00017 -0.00019 -0.00027 -0.00017 -0.00006 -0.00018 -0.00019 -0.00008 -0.00020 -0.00003 0.00008 -0.00004 -0.00013 -0.00007 -0.00014 -0.00008 0.00010 0.00004 0.00011 0.00005 0.00010 0.00008 0.00005 0.00002 0.00010 0.00011 0.00004 0.00014 0.00016 0.00008 0.00001 0.00002 -0.00005 -0.00010 0.00000 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2.84518 2.67029 2.82328 2.68746 2.68492 2.83569 2.71827 2.60705 1.93066 2.46720 2.82706 2.91984 2.07857 2.87887 2.09395 2.08733 2.08416 2.08395 2.68694 2.66495 2.66121 2.97074 2.08235 2.08344 2.08772 2.08797 2.66743 2.06824 2.66869 2.06869 2.67682 2.06917 2.06892 1.98626 1.96560 1.82497 2.12696 2.08008 2.06777 1.85981 1.96367 1.87955 1.79655 1.93786 1.90805 1.97456 1.87423 1.86735 1.88752 2.00484 1.88222 1.94346 1.92459 1.91724 1.93754 1.89314 1.89265 1.89781 2.13292 2.06155 2.08871 2.11488 2.06586 2.10236 1.97702 2.07418 2.23182 1.81848 1.87181 1.87369 1.98458 1.98257 1.92293 1.84659 1.91611 1.91335 1.95194 1.95192 1.88382 2.09288 2.06679 2.12346 2.08887 2.07079 2.12348 2.09870 2.08712 2.09734 2.09462 2.08878 2.09976 1.32482 -0.81633 -2.90654 0.24596 -2.89686 -0.93130 -3.09222 1.09566 0.36092 -2.79431 -3.11297 0.01017 -0.02820 -2.13739 2.07959 1.54110 -2.63407 -0.44348 -1.45956 0.64846 2.83905 -3.01837 0.14369 -0.01675 -3.13788 0.01430 3.13442 -0.03128 -2.14034 2.07626 1.16549 -3.04323 -0.86496 -0.99146 1.08301 -3.02191 3.13883 -1.06988 1.10838 -3.09492 -1.00931 1.09028 1.10995 -3.08763 -0.98803 -1.03583 1.04978 -3.13381 0.00599 -3.12169 -3.13436 0.02115 3.13188 0.00171 -0.01091 -3.14108 -3.14078 0.01028 -0.01272 3.13834 0.03643 2.12206 -2.04585 2.06847 -2.12908 -0.01381 -1.99686 0.08877 2.20405 -0.00752 -3.14070 3.12226 -0.01091 -0.00582 -3.13955 3.12600 -0.00773 0.01600 -3.13350 -3.13406 -0.00038 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000096 0.000020 0.005176 0.001223 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.558821e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 8 9 9 10 12 12 12 13 13 14 14 15 15 16 16 17 6 9 7 10 11 12 6 11 20 11 13 7 18 8 19 21 22 23 10 14 15 13 24 25 26 27 16 28 17 29 17 30 31 1.5057 1.4132 1.4942 1.4222 1.4207 1.5007 1.4385 1.3797 1.0217 1.3056 1.496 1.545 1.1 1.5235 1.108 1.1046 1.1029 1.1028 1.4217 1.4102 1.4083 1.572 1.1019 1.1025 1.1048 1.1049 1.4115 1.0944 1.4122 1.0947 1.4165 1.0949 1.0948 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-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 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 6 7 11 6 6 11 11 1 1 1 4 4 7 2 2 2 6 6 8 7 7 7 21 21 22 1 1 10 2 2 9 3 3 4 3 3 3 13 13 24 5 5 5 12 12 26 9 9 16 10 10 17 14 14 17 15 15 16 1 2 3 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 9 10 12 11 20 20 13 4 7 18 7 18 18 6 8 19 8 19 19 21 22 23 22 23 23 10 14 14 9 15 15 4 5 5 13 24 25 24 25 25 12 26 27 26 27 27 16 28 28 17 29 29 17 30 30 16 31 31 113.797 112.5996 104.562 121.8661 119.1781 118.4842 106.5567 112.5074 107.7095 102.9275 111.0141 109.3289 113.1368 107.3856 106.9826 108.1378 114.8628 107.8536 111.3639 110.2691 109.8524 111.0154 108.4665 108.4396 108.7364 122.2162 118.0979 119.6859 121.1828 118.3622 120.4504 113.2705 118.8469 127.8742 104.1884 107.241 107.3319 113.7139 113.6032 110.1873 105.8074 109.7841 109.6253 111.8394 111.8321 107.935 119.9059 118.4203 121.6704 119.6831 118.6477 121.6669 120.2464 119.583 120.1688 120.0151 119.6755 120.3079 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 9 9 9 6 6 10 10 10 7 7 12 12 11 11 11 11 11 11 20 20 20 6 6 20 20 13 13 11 11 11 1 1 1 4 4 4 18 18 18 2 2 2 6 6 6 19 19 19 1 1 14 14 1 1 10 10 2 2 9 9 3 3 3 24 24 24 25 25 25 9 9 28 28 10 10 29 29 14 14 30 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 6 6 6 9 9 7 7 7 10 10 11 11 12 12 12 6 6 6 6 6 6 11 11 11 11 11 11 13 13 13 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 14 14 14 14 15 15 15 15 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 17 17 17 4 7 18 10 14 6 8 19 9 15 4 5 13 24 25 1 7 18 1 7 18 3 5 3 5 3 4 12 26 27 2 8 19 2 8 19 2 8 19 21 22 23 21 22 23 21 22 23 2 15 2 15 16 28 16 28 17 29 17 29 5 26 27 5 26 27 5 26 27 17 30 17 30 16 31 16 31 15 31 15 75.9533 -46.7161 -166.4846 14.0309 -166.0336 -53.3909 -177.1901 62.7531 20.715 -160.0675 -178.4403 0.5876 -1.5406 -122.3912 119.226 88.3432 -150.8658 -25.3584 -83.6555 37.1355 162.6429 -173.0518 8.0269 -0.9996 -179.9209 0.7321 179.6008 -1.6659 -122.5109 119.084 66.7729 -174.3835 -49.5584 -56.81 62.0336 -173.1413 179.8415 -61.3149 63.5103 -177.3108 -57.8169 62.4848 63.6203 -176.8857 -56.584 -59.343 60.151 -179.5473 0.3501 -178.8512 -179.5845 1.2142 179.4362 0.0895 -0.6266 -179.9732 -179.9497 0.5891 -0.7262 179.8125 1.9654 121.4665 -117.3396 118.3866 -122.1123 -0.9184 -114.5096 4.9916 126.1855 -0.4361 -179.9509 178.8888 -0.6261 -0.3424 -179.8876 179.1021 -0.4432 0.927 -179.5307 -179.5611 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 220.13999999999993 AuxInfo=1/0/N:8,17,16,15,14,13,12,7,10,9,6,11,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,9.3,10.3,12.3,13.2/rA:31OOONN2CCCC3C3C3CCC3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s1s4;s2s6;s7;s1;s2s9;s3s4s5;s3;s5s12;s9;s10;s14;s15s16;s6;s7;s4;s8;s8;s8;s12;s12;s13;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.875682 0.000000 4.087860 5.032885 0.000000 2.395065 2.933934 2.336205 0.000000 3.610406 5.271253 2.314381 2.468193 0.000000 1.455897 2.470266 3.654194 1.468404 3.030202 0.000000 2.449677 1.465706 4.821488 2.489510 4.437586 1.551467 0.000000 3.820543 2.349242 5.150589 2.985489 4.787197 2.573625 1.512562 0.000000 1.386761 2.444732 4.656972 3.057752 4.755845 2.406931 2.757620 4.196915 0.000000 2.446967 1.385573 5.111511 3.294954 5.475849 2.787374 2.386256 3.626924 1.412334 0.000000 3.093942 4.318878 1.412659 1.400738 1.309927 2.460841 3.771707 4.171357 3.972398 4.514032 0.000000 5.118051 6.421489 1.469951 3.583187 2.411180 4.745103 6.046480 6.320147 5.855519 6.474433 2.301909 0.000000 4.867284 6.552786 2.394819 3.644911 1.484644 4.442289 5.851256 6.135312 5.904838 6.671425 2.259513 1.552179 0.000000 2.377408 3.716161 5.326096 4.189454 5.556311 3.672352 4.142993 5.592074 1.396269 2.441282 4.845112 6.394066 6.516629 0.000000 3.717531 2.379424 6.093449 4.528918 6.751919 4.177290 3.653968 4.725267 2.440129 1.396742 5.710558 7.485304 7.854840 2.837097 0.000000 3.653523 4.168686 6.269087 5.204468 6.811034 4.798307 4.964667 6.345275 2.401217 2.783627 5.967989 7.413050 7.720319 1.399231 2.435000 0.000000 4.168539 3.654631 6.600563 5.340361 7.322279 4.997288 4.771887 5.987440 2.782183 2.402056 6.331317 7.896708 8.308984 2.434824 1.399148 1.399711 0.000000 2.005393 3.464469 4.012658 2.151945 2.680239 1.122536 2.247334 2.985637 3.254147 3.809057 2.633653 4.822402 4.157861 4.381800 5.204542 5.624624 5.960411 0.000000 2.666364 2.081722 5.755001 3.440100 5.094796 2.184399 1.115585 2.197558 2.954363 2.699866 4.611421 6.908749 6.556023 4.213355 3.864223 5.020421 4.881917 2.550266 0.000000 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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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13231 0.85932 0.94431 0.90451 1.08108 1.15030 1.21639 0.24301 0.31785 0.37984 1.13233 0.85931 0.94452 0.91723 1.17754 1.09799 1.16394 0.35587 0.27392 0.34531 1.13239 0.85931 0.95212 0.88910 1.08431 1.19083 1.14662 0.28918 0.37465 0.36827 1.15915 0.83114 0.82364 0.73361 0.97641 1.15622 0.97902 0.12121 0.40874 0.13915 1.15975 0.83043 0.87864 0.74798 0.88013 0.97199 1.06944 0.03089 0.25389 0.30376 1.17447 0.81403 0.74733 0.58805 0.85768 0.78833 0.87929 0.09624 0.04245 0.19408 1.17443 0.81399 0.74391 0.56838 0.83397 0.89161 0.82782 0.09097 0.02116 0.08785 1.17418 0.81430 0.72595 0.69254 0.92742 0.88346 0.92749 0.19480 0.16185 0.21771 1.17431 0.81398 0.76991 0.23870 0.79545 0.94271 0.84806 0.05483 -0.03263 0.15546 1.17431 0.81399 0.76988 0.23476 0.90087 0.78383 0.90407 0.01062 0.03703 0.13732 1.17450 0.81425 0.79793 0.18862 0.87563 0.81103 0.81397 -0.00166 0.12790 0.14658 1.17442 0.81413 0.75164 0.60539 0.74151 0.92947 0.92068 0.08049 0.17265 0.12027 1.17434 0.81423 0.73823 0.64128 0.87685 0.89695 0.86523 0.13863 0.19505 0.12473 1.17432 0.81408 0.74961 0.55264 0.88833 0.89840 0.85581 0.10799 0.14646 0.20008 1.17432 0.81408 0.74937 0.55092 0.86726 0.92429 0.85124 0.13628 0.10166 0.21638 1.17437 0.81416 0.75328 0.51503 0.87387 0.92034 0.83177 0.08074 0.13895 0.11957 1.17437 0.81416 0.75320 0.51363 0.89102 0.89411 0.84162 0.17929 -0.00441 0.16568 0.50083 0.21583 0.51153 0.24292 0.48557 0.17798 0.51081 0.27061 0.50914 0.25417 0.50674 0.24645 0.51712 0.25067 0.51738 0.25225 0.51229 0.25865 0.51234 0.25742 0.51348 0.22863 0.51414 0.23038 0.51866 0.24982 0.51865 0.25031 -0.9049 0.0967 0.7442 1.1756 -87.5793 -90.2979 -103.2706 -3.6233 -2.1568 1.6819 6.1366 3.4181 -9.5547 -3.6233 -2.1568 1.6819 -36.5597 16.8601 1.7533 3.1935 48.5395 35.3573 15.1461 -2.2180 -13.0398 0.1167 -3667.5578 -1324.3560 -498.0861 -42.7193 -24.5054 53.5085 -35.1795 -38.1535 -33.4223 -843.6737 -773.9004 -308.1950 -5.6276 -23.3350 6.4339 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 0 220.13999999999993 AuxInfo=1/0/N:8,17,16,15,14,13,12,7,10,9,6,11,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,9.3,10.3,12.3,13.2/rA:31OOONN2CCCC3C3C3CCC3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s1s4;s2s6;s7;s1;s2s9;s3s4s5;s3;s5s12;s9;s10;s14;s15s16;s6;s7;s4;s8;s8;s8;s12;s12;s13;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.911590 0.000000 4.417151 4.926716 0.000000 2.448385 2.833116 2.338888 0.000000 3.629069 5.135320 2.347924 2.412442 0.000000 1.505708 2.449320 3.694979 1.438469 2.951022 0.000000 2.463618 1.494195 4.758146 2.459690 4.339093 1.544986 0.000000 3.860393 2.425556 4.998160 3.044703 4.694355 2.585954 1.523464 0.000000 1.413206 2.477449 4.988162 3.082658 4.768775 2.445708 2.776718 4.263193 0.000000 2.482096 1.422170 5.219112 3.245558 5.408245 2.801906 2.426605 3.721150 1.421745 0.000000 3.277027 4.212364 1.420655 1.379654 1.305629 2.463354 3.715945 4.097362 4.127620 4.528033 0.000000 5.422388 6.334417 1.500738 3.589792 2.447518 4.773105 5.983514 6.153133 6.178792 6.592130 2.311401 0.000000 4.992324 6.431998 2.424842 3.607833 1.495992 4.397831 5.756741 5.990176 6.037609 6.674263 2.248522 1.571986 0.000000 2.421392 3.757938 5.838117 4.261685 5.652444 3.739111 4.171305 5.668183 1.410223 2.448672 5.102899 6.917283 6.784727 0.000000 3.761829 2.430773 6.206899 4.481768 6.688075 4.201281 3.709030 4.843177 2.456424 1.408278 5.723436 7.619474 7.867302 2.833994 0.000000 3.718567 4.240076 6.741982 5.266822 6.890793 4.875541 5.023482 6.458724 2.442531 2.818136 6.192449 7.909436 7.966757 1.411508 2.449894 0.000000 4.240838 3.726673 6.900449 5.355903 7.338077 5.061326 4.841806 6.116467 2.828156 2.438663 6.455481 8.221309 8.446859 2.452177 1.412161 1.416517 0.000000 2.053802 3.437309 3.973491 2.080027 2.561173 1.099954 2.220894 2.905861 3.302847 3.832015 2.580268 4.765675 4.053980 4.470534 5.239423 5.722089 6.041033 0.000000 2.587557 2.119242 5.720856 3.389718 4.998331 2.159731 1.108044 2.185999 2.877350 2.694085 4.568803 6.873647 6.474693 4.132704 3.884727 4.985209 4.889499 2.559651 0.000000 2.961652 2.482233 2.462132 1.021686 3.292469 2.132143 2.650955 3.163477 3.139493 2.933835 2.071662 3.915654 4.291653 4.288545 3.970345 5.057409 4.923350 2.988899 3.675621 0.000000 4.188430 3.400218 5.316510 3.481154 4.581586 2.877419 2.169544 1.104564 4.870919 4.571925 4.280711 6.268942 5.870420 6.253383 5.782051 7.183936 6.986756 2.764404 2.526479 3.860537 0.000000 4.625850 2.643601 5.954939 4.017099 5.792584 3.526358 2.162973 1.102874 4.788417 3.996250 5.142821 7.166945 7.077360 6.149569 4.892261 6.763294 6.232562 3.915798 2.524466 3.960183 1.791123 0.000000 4.227929 2.700068 4.304703 2.732462 4.413682 2.834191 2.177619 1.102771 4.606284 4.015210 3.653119 5.480514 5.540254 6.003388 5.077318 6.760349 6.370542 3.230115 3.105383 2.679468 1.790737 1.792699 0.000000 5.847295 6.903705 2.108722 4.248798 3.215559 5.435920 6.701288 7.024761 6.480985 6.971668 3.052994 1.101915 2.253582 7.022988 7.883173 7.936385 8.325094 5.515010 7.570941 4.471568 7.217699 8.021509 6.367502 0.000000 6.282317 6.861111 2.110321 4.216931 3.187463 5.446368 6.502687 6.426606 7.025852 7.289217 3.031756 1.102474 2.252651 7.857688 8.300475 8.811178 9.007427 5.412595 7.448795 4.448183 6.504741 7.394834 5.633693 1.807794 0.000000 5.764938 7.073674 3.201967 4.305921 2.139477 5.005574 6.256935 6.267594 6.892348 7.469507 3.011972 2.232446 1.104782 7.725912 8.713041 8.939199 9.379534 4.499592 6.953019 5.017045 5.986952 7.344543 5.803745 3.009237 2.426071 0.000000 5.236566 7.058461 3.172620 4.285454 2.137551 4.938359 6.404537 6.821221 6.286320 7.106935 2.988201 2.232444 1.104901 6.832419 8.265697 8.036483 8.680381 4.567218 7.024742 4.988719 6.697322 7.915886 6.462956 2.426156 3.028756 1.786934 0.000000 2.612197 4.631733 6.028501 4.633317 5.565624 4.080147 4.786457 6.285496 2.157703 3.431362 5.238332 6.915307 6.619272 1.094449 3.928138 2.193704 3.454328 4.598447 4.688725 4.845215 6.729319 6.872323 6.633272 6.950564 7.927021 7.567548 6.500278 0.000000 4.637386 2.624874 6.659208 4.992923 7.327640 4.811727 4.052884 4.910269 3.438285 2.158660 6.279099 8.128145 8.487618 3.928377 1.094701 3.453003 2.194469 5.862194 4.288977 4.345722 5.931722 4.751488 5.081684 8.439007 8.699954 9.281006 8.984666 5.022314 0.000000 4.591621 5.335000 7.539378 6.222323 7.671901 5.851165 6.085094 7.537931 3.432064 3.913076 7.041051 8.619435 8.667261 2.171927 3.442705 1.094948 2.182739 6.635682 5.996204 6.039054 8.234713 7.847605 7.841089 8.537776 9.564303 9.673516 8.622820 2.526793 4.363169 0.000000 5.335588 4.602188 7.789529 6.355303 8.376350 6.124415 5.816303 7.010772 3.922968 3.429312 7.448590 9.123033 9.440448 3.444945 2.173405 2.184122 1.094818 7.119779 5.853383 5.837964 7.926116 7.021620 7.236337 9.172015 9.883370 10.387755 9.668694 4.364284 2.528972 2.519279 0.000000 0.8191192 0.2826646 0.2455574 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= 194 194 194 194 194 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 8515 NPrTT= 43764 LenC2= 7710 LenP2D= 25366. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 6.94D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 194 194 194 194 194 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -799.526808544069 -799.535997068169 -0.009188524100 -799.722926091535 -0.186929023366 -799.669378327646 0.053547763889 -799.794760863983 -0.125382536337 -799.801067230173 -0.006306366190 -799.801531187670 -0.000463957497 -799.801626844163 -0.000095656494 -799.801633354233 -0.000006510070 -799.801646617805 -0.000013263572 -799.801646851209 -0.000000233404 -799.801646897496 -0.000000046286 -799.801646989714 -0.000000092218 -799.801647006118 -0.000000016404 -799.801647006905 -0.000000000786 -799.801647006962 -0.000000000057 -799.801647006983 -0.000000000021 -799.801647007 17 7.965668604004e+02 -4.303074299692e+03 1.488861894108e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153351. IVT= 138600 IEndB= 138600 NGot= 939524096 MDV= 745310946 LenX= 745310946 LenY= 745271301 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.56016862e-01 3.80343481e-02 2.92801132e-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 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.002940350 0.010487191 -0.017738280 -0.003523920 -0.007854690 0.008932499 0.015687358 -0.004815459 0.009893740 -0.005718064 0.007064913 -0.016034598 0.015233384 -0.010518569 -0.005062695 -0.012050493 -0.009036203 -0.000492880 -0.004493721 -0.007642755 -0.006558945 -0.005812041 -0.009072628 0.001109227 0.004665802 0.001035033 0.000306725 0.006054987 0.007613098 0.003371680 -0.005787418 -0.005522774 0.002637220 -0.004114739 0.006291692 0.008046507 -0.004023443 0.001165706 -0.008151632 0.002493855 0.002576701 -0.000044657 0.002171659 0.001854200 0.001161772 0.003399775 0.012082886 -0.003315243 0.010944394 0.000488635 0.007806302 0.002263587 -0.003759444 0.016877779 -0.006027283 0.000539508 0.000708444 -0.003743526 -0.002744748 -0.001252031 -0.002601968 -0.001568332 -0.004274089 0.003694169 -0.000853765 -0.002091425 -0.000598790 0.004121548 -0.000358038 -0.005278496 0.002945266 -0.000009626 -0.005302926 0.002752292 0.000162911 0.002039269 0.001184974 0.000840528 -0.000019509 -0.001350088 0.002151708 -0.002526441 0.001323990 -0.002319673 0.000538366 -0.003511751 0.002013999 0.001907167 0.003652970 -0.000270722 0.003469357 0.001070605 0.001953494 0.017738280 0.006119557 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -799.813242338168 -799.813273041917 -0.000030703749 -799.813271847004 0.000001194913 -799.813273462469 -0.000001615464 -799.813273463730 -0.000000001261 -799.813273488489 -0.000000024759 -799.813273488974 -0.000000000486 -799.813273489019 -0.000000000044 -799.813273489029 -0.000000000010 -799.813273489 9 7.960791544878e+02 -4.280942298993e+03 1.478184884476e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153351. IVT= 138600 IEndB= 138600 NGot= 939524096 MDV= 745310946 LenX= 745310946 LenY= 745271301 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= 19701 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 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 -18.798989 -18.798238 -18.789549 -14.033982 -13.978686 -10.013931 -10.001279 -9.976534 -9.962583 -9.962208 -9.959789 -9.932821 -9.906595 -9.904323 -9.903822 -9.903502 -9.901695 -0.995697 -0.988067 -0.952287 -0.871460 -0.820859 -0.777202 -0.727833 -0.690841 -0.677402 -0.660083 -0.633553 -0.586865 -0.574091 -0.556564 -0.553917 -0.520324 -0.492567 -0.473035 -0.463589 -0.448934 -0.443516 -0.432813 -0.412593 -0.401636 -0.393732 -0.386112 -0.382647 -0.380381 -0.359597 -0.357857 -0.353303 -0.349876 -0.339472 -0.325681 -0.324029 -0.319803 -0.310593 -0.299901 -0.277987 -0.264634 -0.238942 -0.221721 -0.210325 -0.195540 -0.186767 -0.034767 -0.025043 -0.001091 0.021084 0.035359 0.072940 0.078234 0.083948 0.095489 0.101355 0.105673 0.110874 0.111995 0.117708 0.138689 0.141436 0.141880 0.145954 0.150833 0.156831 0.160496 0.164441 0.167540 0.184900 0.190692 0.200444 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41.581199 29.116397 29.116792 29.115715 22.044877 22.047584 15.956850 15.959563 15.958651 15.955661 15.955114 15.958869 15.958037 15.954636 15.954563 15.956161 15.956504 15.955619 2.276614 2.345283 2.649005 2.120393 2.106174 1.570531 1.618520 1.656386 1.694201 1.755438 1.728071 1.529056 1.659254 1.577201 1.562401 1.556876 1.566095 1.698382 1.656937 1.130722 1.278930 1.367470 1.305283 1.511890 1.551353 1.389085 1.448150 1.517834 1.429180 1.173537 1.189269 1.361104 1.395106 1.995163 1.570563 1.550769 2.026761 1.803584 1.485005 2.016662 2.126983 1.935328 1.501876 1.851150 1.878408 1.455734 1.694237 2.198753 2.050622 2.174827 1.644989 1.430289 2.064210 1.201511 1.723391 1.343156 1.572698 1.784614 1.473243 1.430194 1.472679 1.459357 1.316963 1.591129 1.547392 1.365651 1.435712 1.901045 1.746293 2.076050 1.233863 1.633141 1.503812 1.288465 1.408995 1.231107 1.434618 1.684259 1.646050 1.293916 1.695503 1.484006 1.496236 1.448041 1.762288 1.539930 1.895192 2.140545 1.641802 1.650639 1.898708 1.995767 1.827311 0.969645 2.214465 1.691139 1.995354 1.918351 2.060614 1.782511 1.955177 2.009673 2.057001 1.867136 1.842028 2.096512 1.923582 2.230345 1.861197 2.012437 2.645584 1.877886 2.721691 2.113112 2.075072 3.228909 2.050540 2.152826 2.199530 2.042077 2.244823 2.981139 2.312149 2.576806 2.480020 2.598555 2.664224 2.714433 2.726835 2.893891 2.929946 2.854312 2.783824 3.025285 2.938869 2.952061 2.818549 2.831551 2.981444 2.793514 2.936596 2.809695 2.713562 2.806727 2.637348 2.688268 2.656182 2.873775 2.628553 2.737472 2.945871 2.647553 3.043341 2.846340 2.949731 2.948619 2.814619 3.050321 3.722829 2.907907 3.827695 5.264333 5.460384 5.430337 57.406038 57.399352 57.413319 57.409587 57.409045 57.399839 57.380802 57.399975 57.382145 57.393756 57.396789 57.382438 80.073247 80.070825 105.844468 105.841643 105.839102 7.960791544878D+02 PT1542.400S 2018-04-18T17:53:21.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O O O N N C C C C C C C C C C C C H H H H H H H H H H H H H H -0.228909 -0.267962 -0.286772 -0.328299 -0.126917 -0.181943 -0.054093 -0.719691 0.239208 0.233320 0.251254 -0.310669 -0.465507 -0.387715 -0.385796 -0.222084 -0.222651 0.283341 0.245546 0.336450 0.218576 0.236691 0.246808 0.232210 0.230365 0.229067 0.230240 0.257891 0.255479 0.231520 0.231041 0.00000 -10.01393 -10.00128 -9.97653 -9.96258 -9.96221 -9.95979 -9.93282 -9.90660 -9.90432 -9.90382 -9.90350 -9.90170 -0.99570 -0.98807 -0.95229 -0.87146 -0.82086 -0.77720 -0.72783 -0.69084 -0.67740 -0.66008 -0.63355 -0.58686 -0.57409 -0.55656 -0.55392 -0.52032 -0.49257 -0.47304 -0.46359 -0.44893 -0.44352 -0.43281 -0.41259 -0.40164 -0.39373 -0.38611 -0.38265 -0.38038 -0.35960 -0.35786 -0.35330 -0.34988 -0.33947 -0.32568 -0.32403 -0.31980 -0.31059 -0.29990 -0.27799 -0.26463 -0.23894 -0.22172 -0.21033 -0.19554 -0.18677 -0.03477 -0.02504 -0.00109 0.02108 0.03536 0.07294 0.07823 0.08395 0.09549 0.10136 0.10567 0.11087 0.11199 0.11771 0.13869 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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 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 -18.79899 -18.79824 -18.78955 -14.03398 -13.97869 -10.01393 -10.00128 -9.97653 -9.96258 -9.96221 -9.95979 -9.93282 -9.90660 -9.90432 -9.90382 -9.90350 -9.90170 -0.99570 -0.98807 -0.95229 -0.87146 -0.82086 -0.77720 -0.72783 -0.69084 -0.67740 -0.66008 -0.63355 -0.58686 -0.57409 -0.55656 -0.55392 -0.52032 -0.49257 -0.47304 -0.46359 -0.44893 -0.44352 -0.43281 -0.41259 -0.40164 -0.39373 -0.38611 -0.38265 -0.38038 -0.35960 -0.35786 -0.35330 -0.34988 -0.33947 -0.32568 -0.32403 -0.31980 -0.31059 -0.29990 -0.27799 -0.26463 -0.23894 -0.22172 -0.21033 -0.19554 -0.18677 -0.03477 -0.02504 -0.00109 0.02108 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13241 0.85923 0.95002 0.92138 1.04749 1.17326 1.18709 0.23727 0.36191 0.37468 1.13239 0.85928 0.94601 0.93173 1.17040 1.10236 1.13739 0.36508 0.30463 0.34686 1.13244 0.85926 0.95512 0.89836 1.04696 1.24040 1.11353 0.26935 0.42378 0.35474 1.15902 0.83129 0.81603 0.69092 0.99066 1.17806 0.98683 0.13452 0.41731 0.13398 1.15978 0.83040 0.88114 0.75378 0.88853 0.95988 1.06668 0.03948 0.26633 0.28927 1.17446 0.81404 0.74750 0.57676 0.86134 0.79459 0.87497 0.09933 0.04991 0.17501 1.17445 0.81399 0.74313 0.57495 0.84357 0.88572 0.81268 0.09278 0.01898 0.09450 1.17420 0.81430 0.72503 0.69765 0.92070 0.88064 0.92707 0.19629 0.16339 0.20843 1.17437 0.81400 0.76881 0.27232 0.79335 0.92141 0.84427 0.03073 -0.01034 0.13834 1.17437 0.81400 0.76770 0.27029 0.87977 0.77852 0.89991 0.01933 0.04600 0.11535 1.17449 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0.000003862 0.000008527 -0.000003469 220.13999999999993 AuxInfo=1/0/N:8,17,16,15,14,13,12,7,10,9,6,11,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,9.3,10.3,12.3,13.2/rA:31OOONN2CCCC3C3C3CCC3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s1s4;s2s6;s7;s1;s2s9;s3s4s5;s3;s5s12;s9;s10;s14;s15s16;s6;s7;s4;s8;s8;s8;s12;s12;s13;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000297293 EM64L-G09RevD.01 18-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C12H14N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 220.13999999999993 0 1 AuxInfo=1/0/N:8,17,16,15,14,13,12,7,10,9,6,11,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,9.3,10.3,12.3,13.2/rA:31OOONN2CCCC3C3C3CCC3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s1s4;s2s6;s7;s1;s2s9;s3s4s5;s3;s5s12;s9;s10;s14;s15s16;s6;s7;s4;s8;s8;s8;s12;s12;s13;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25684.inp" -scrdir="/scratch/" chk=000297293-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 000297293 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000137 0.000051 0.057536 0.012408 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.775836e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1206.8649812078 198 464 198 62 62 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 31 31 31 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 0 220.13999999999993 AuxInfo=1/0/N:8,17,16,15,14,13,12,7,10,9,6,11,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,9.3,10.3,12.3,13.2/rA:31OOONN2CCCC3C3C3CCC3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s1s4;s2s6;s7;s1;s2s9;s3s4s5;s3;s5s12;s9;s10;s14;s15s16;s6;s7;s4;s8;s8;s8;s12;s12;s13;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.911590 0.000000 4.417151 4.926717 0.000000 2.448384 2.833116 2.338888 0.000000 3.629069 5.135320 2.347925 2.412443 0.000000 1.505707 2.449320 3.694980 1.438469 2.951022 0.000000 2.463619 1.494195 4.758146 2.459690 4.339093 1.544986 0.000000 3.860393 2.425556 4.998160 3.044702 4.694355 2.585955 1.523464 0.000000 1.413205 2.477449 4.988162 3.082658 4.768776 2.445708 2.776719 4.263193 0.000000 2.482096 1.422170 5.219111 3.245558 5.408246 2.801906 2.426606 3.721150 1.421746 0.000000 3.277027 4.212364 1.420654 1.379654 1.305630 2.463354 3.715945 4.097362 4.127620 4.528033 0.000000 5.422387 6.334417 1.500738 3.589792 2.447518 4.773105 5.983514 6.153133 6.178792 6.592130 2.311401 0.000000 4.992324 6.431998 2.424842 3.607833 1.495992 4.397831 5.756741 5.990177 6.037609 6.674263 2.248522 1.571987 0.000000 2.421392 3.757938 5.838118 4.261685 5.652444 3.739111 4.171305 5.668184 1.410223 2.448673 5.102900 6.917283 6.784728 0.000000 3.761829 2.430773 6.206899 4.481768 6.688075 4.201280 3.709030 4.843177 2.456424 1.408278 5.723436 7.619474 7.867302 2.833994 0.000000 3.718566 4.240076 6.741982 5.266822 6.890793 4.875540 5.023482 6.458723 2.442531 2.818136 6.192449 7.909436 7.966757 1.411507 2.449894 0.000000 4.240837 3.726672 6.900449 5.355903 7.338077 5.061326 4.841806 6.116467 2.828155 2.438663 6.455481 8.221308 8.446859 2.452177 1.412161 1.416517 0.000000 2.053802 3.437309 3.973491 2.080027 2.561173 1.099954 2.220895 2.905862 3.302848 3.832015 2.580268 4.765674 4.053979 4.470535 5.239424 5.722089 6.041034 0.000000 2.587557 2.119242 5.720856 3.389718 4.998332 2.159731 1.108044 2.186000 2.877350 2.694085 4.568804 6.873646 6.474693 4.132704 3.884727 4.985208 4.889499 2.559652 0.000000 2.961652 2.482233 2.462132 1.021686 3.292469 2.132143 2.650955 3.163477 3.139493 2.933834 2.071662 3.915654 4.291653 4.288545 3.970345 5.057409 4.923349 2.988899 3.675620 0.000000 4.188431 3.400218 5.316510 3.481154 4.581587 2.877420 2.169544 1.104565 4.870920 4.571925 4.280712 6.268943 5.870420 6.253383 5.782051 7.183936 6.986756 2.764405 2.526480 3.860537 0.000000 4.625850 2.643601 5.954939 4.017099 5.792584 3.526358 2.162972 1.102873 4.788417 3.996250 5.142821 7.166945 7.077359 6.149569 4.892260 6.763293 6.232562 3.915798 2.524466 3.960183 1.791122 0.000000 4.227929 2.700068 4.304702 2.732461 4.413681 2.834191 2.177619 1.102771 4.606284 4.015210 3.653119 5.480514 5.540254 6.003389 5.077318 6.760349 6.370542 3.230115 3.105383 2.679468 1.790737 1.792699 0.000000 5.847295 6.903705 2.108722 4.248798 3.215560 5.435920 6.701288 7.024761 6.480985 6.971668 3.052994 1.101916 2.253583 7.022989 7.883173 7.936385 8.325094 5.515010 7.570941 4.471568 7.217700 8.021509 6.367502 0.000000 6.282317 6.861111 2.110321 4.216931 3.187463 5.446369 6.502687 6.426606 7.025853 7.289216 3.031755 1.102475 2.252651 7.857688 8.300474 8.811178 9.007427 5.412595 7.448795 4.448183 6.504742 7.394834 5.633692 1.807795 0.000000 5.764938 7.073674 3.201966 4.305921 2.139477 5.005574 6.256934 6.267595 6.892348 7.469507 3.011971 2.232446 1.104781 7.725912 8.713041 8.939199 9.379533 4.499591 6.953019 5.017044 5.986952 7.344543 5.803745 3.009237 2.426070 0.000000 5.236567 7.058462 3.172621 4.285455 2.137550 4.938359 6.404538 6.821222 6.286320 7.106935 2.988202 2.232444 1.104901 6.832420 8.265698 8.036484 8.680381 4.567218 7.024742 4.988720 6.697322 7.915885 6.462955 2.426156 3.028756 1.786933 0.000000 2.612197 4.631733 6.028501 4.633318 5.565624 4.080147 4.786458 6.285496 2.157703 3.431362 5.238332 6.915307 6.619273 1.094448 3.928138 2.193703 3.454327 4.598448 4.688725 4.845215 6.729320 6.872323 6.633273 6.950564 7.927021 7.567549 6.500278 0.000000 4.637386 2.624873 6.659208 4.992924 7.327640 4.811727 4.052884 4.910269 3.438285 2.158660 6.279100 8.128145 8.487618 3.928378 1.094700 3.453003 2.194469 5.862194 4.288977 4.345722 5.931722 4.751488 5.081684 8.439008 8.699954 9.281006 8.984667 5.022314 0.000000 4.591621 5.334999 7.539378 6.222324 7.671901 5.851164 6.085094 7.537931 3.432063 3.913076 7.041051 8.619434 8.667261 2.171927 3.442705 1.094948 2.182739 6.635682 5.996203 6.039053 8.234713 7.847605 7.841089 8.537776 9.564303 9.673516 8.622820 2.526792 4.363169 0.000000 5.335588 4.602188 7.789529 6.355304 8.376351 6.124415 5.816304 7.010772 3.922968 3.429312 7.448590 9.123033 9.440448 3.444945 2.173406 2.184122 1.094818 7.119779 5.853383 5.837964 7.926116 7.021620 7.236337 9.172015 9.883370 10.387755 9.668694 4.364284 2.528973 2.519279 0.000000 C12H14N2O3 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 0 220.13999999999993 AuxInfo=1/0/N:8,17,16,15,14,13,12,7,10,9,6,11,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,9.3,10.3,12.3,13.2/rA:31OOONN2CCCC3C3C3CCC3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s1s4;s2s6;s7;s1;s2s9;s3s4s5;s3;s5s12;s9;s10;s14;s15s16;s6;s7;s4;s8;s8;s8;s12;s12;s13;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8191192 0.2826646 0.2455573 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= 8515 NPrTT= 43764 LenC2= 7710 LenP2D= 25366. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 6.94D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 194 194 194 194 194 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -799.553985069180 -799.558146238221 -0.004161169041 -799.739280584046 -0.181134345825 -799.695663596257 0.043616987789 -799.806505122191 -0.110841525934 -799.812803912692 -0.006298790501 -799.813320842237 -0.000516929545 -799.813410049965 -0.000089207728 -799.813418848027 -0.000008798062 -799.813287176809 0.000131671219 -799.813287362527 -0.000000185718 -799.813287421199 -0.000000058672 -799.813287531350 -0.000000110150 -799.813287544798 -0.000000013448 -799.813287545075 -0.000000000278 -799.813287545166 -0.000000000090 -799.813287545159 0.000000000007 -799.813287545 17 7.960791181714e+02 -4.280942276887e+03 1.478184889963e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=198153679. IVT= 138928 IEndB= 138928 NGot= 939524096 MDV= 745310618 LenX= 745310618 LenY= 745270973 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= 19701 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523584 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=198023995. 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 8.78D-15 1.04D-09 XBig12= 2.54D+02 6.34D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 8.78D-15 1.04D-09 XBig12= 4.85D+01 2.24D+00. 93 vectors produced by pass 2 Test12= 8.78D-15 1.04D-09 XBig12= 2.75D-01 6.78D-02. 93 vectors produced by pass 3 Test12= 8.78D-15 1.04D-09 XBig12= 9.82D-05 8.85D-04. 69 vectors produced by pass 4 Test12= 8.78D-15 1.04D-09 XBig12= 1.30D-08 1.45D-05. 6 vectors produced by pass 5 Test12= 8.78D-15 1.04D-09 XBig12= 2.18D-12 1.68D-07. 2 vectors produced by pass 6 Test12= 8.78D-15 1.04D-09 XBig12= 1.08D-15 2.99D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 449 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 150.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 189.904 15.020 142.427 -19.536 7.566 119.007 289.319 31.307 246.102 -63.479 31.795 247.552 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1901S 2018-04-18T18:01:26.000+02:00 -18.79899 -18.79824 -18.78955 -14.03398 -13.97869 -10.01393 -10.00128 -9.97653 -9.96258 -9.96221 -9.95979 -9.93282 -9.90660 -9.90432 -9.90382 -9.90350 -9.90170 -0.99570 -0.98807 -0.95229 -0.87146 -0.82086 -0.77720 -0.72783 -0.69084 -0.67740 -0.66008 -0.63355 -0.58686 -0.57409 -0.55656 -0.55392 -0.52032 -0.49257 -0.47303 -0.46359 -0.44893 -0.44352 -0.43281 -0.41259 -0.40164 -0.39373 -0.38611 -0.38265 -0.38038 -0.35960 -0.35786 -0.35330 -0.34988 -0.33947 -0.32568 -0.32403 -0.31980 -0.31059 -0.29990 -0.27799 -0.26463 -0.23894 -0.22172 -0.21032 -0.19554 -0.18676 -0.03477 -0.02504 -0.00109 0.02108 0.03536 0.07294 0.07823 0.08395 0.09549 0.10136 0.10567 0.11087 0.11199 0.11771 0.13869 0.14144 0.14188 0.14596 0.15083 0.15683 0.16050 0.16445 0.16754 0.18490 0.19069 0.20044 0.20735 0.22499 0.22637 0.23069 0.24038 0.24673 0.25097 0.25748 0.26016 0.27110 0.27807 0.27973 0.28330 0.29865 0.31818 0.32411 0.33521 0.34045 0.34612 0.35317 0.35642 0.36111 0.36339 0.37100 0.37349 0.38236 0.38800 0.39328 0.39924 0.40583 0.40810 0.41778 0.42344 0.43652 0.43957 0.45966 0.46389 0.48240 0.50370 0.51429 0.52623 0.54221 0.59150 0.61068 0.61411 0.61946 0.62990 0.64937 0.66852 0.68331 0.69859 0.71420 0.75035 0.76165 0.78857 0.79218 0.83021 0.85385 0.85807 0.88698 0.89542 0.90728 0.91766 0.92438 0.92982 0.95503 0.97127 0.98004 0.99801 1.02203 1.03231 1.04080 1.07090 1.08284 1.09240 1.10044 1.12215 1.13701 1.15976 1.16363 1.19200 1.21570 1.24308 1.27688 1.28762 1.31135 1.35082 1.42325 1.46563 1.51319 1.71902 1.78868 1.84047 22.28879 22.39398 22.47717 22.50493 22.53454 22.56485 22.58862 22.59510 22.62585 22.62862 22.66992 22.77187 31.49014 31.53133 41.51643 41.56357 41.58120 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 O O O N N C C C C C C C C C C C C H H H H H H H H H H H H H H -0.244736 -0.296107 -0.293924 -0.338621 -0.135294 -0.167909 -0.054798 -0.707714 0.252737 0.234703 0.265676 -0.302256 -0.466000 -0.376316 -0.374858 -0.223069 -0.226566 0.282642 0.249110 0.352660 0.218739 0.238699 0.235090 0.231447 0.227956 0.228853 0.232581 0.251168 0.248367 0.228856 0.228883 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 O O O N N C C C C C C C C C C C C -0.244736 -0.296107 -0.293924 0.014040 -0.135294 0.114734 0.194313 -0.015185 0.252737 0.234703 0.265676 0.157147 -0.004567 -0.125148 -0.126491 0.005786 0.002317 0.00000 5.80601016e-01 2.54119171e-01 3.75583952e-01 1.89904463e+02 1.50203170e+01 1.42426952e+02 -1.95355736e+01 7.56575331e+00 1.19007322e+02 -7.9523 -4.6418 0.0004 0.0006 0.0008 17.4571 30.5142 49.7268 60.6890 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.6864 49.5687 60.6604 66.4433 90.6196 141.5745 175.4912 181.5143 200.9153 241.8102 243.2243 293.0837 358.8767 404.5628 406.2008 450.4588 477.4062 518.0608 534.2267 543.1758 578.8810 608.6323 644.4213 672.3601 712.4579 719.4778 723.4132 755.4707 770.4477 798.3398 817.4572 840.0475 850.1739 868.9893 885.2775 920.0020 925.8219 933.6975 943.1174 967.7160 1004.0460 1022.3879 1025.9670 1079.0255 1082.5922 1090.7086 1140.7285 1151.5260 1157.6761 1160.8223 1180.4768 1200.4337 1221.0550 1229.9378 1265.2670 1282.1995 1302.7616 1314.3397 1323.0125 1340.9326 1358.5628 1390.3005 1396.5954 1444.8062 1464.1528 1470.2814 1471.9682 1476.9638 1488.6301 1499.8475 1592.2327 1612.7492 1676.8614 3000.0996 3002.9780 3005.0916 3031.8464 3050.3934 3097.7034 3103.9963 3110.3208 3111.7453 3137.2549 3150.7037 3163.3527 3175.2494 3557.1565 4.9019 3.9251 3.0907 3.4199 4.1693 4.7708 2.5675 3.8282 1.3153 3.7635 4.0886 5.5736 5.7975 4.6226 3.8979 3.2401 5.6619 1.8712 4.8352 2.9012 4.0140 3.3754 8.6033 7.2099 4.5641 5.1209 5.5003 1.2512 4.7773 4.6357 1.1732 4.1047 1.4042 7.2731 7.1881 3.4721 2.9370 1.3688 5.2668 1.2934 3.2726 2.1494 1.9638 2.7494 1.5842 2.4090 2.5692 1.6987 1.0997 1.1012 2.7506 1.1096 2.7583 2.5610 1.4664 1.4058 1.2887 1.3159 1.2732 1.6428 1.3455 5.3752 1.2821 2.5428 1.0675 2.3970 1.0891 1.1148 1.1443 1.7364 7.5040 7.2114 9.4410 1.0390 1.0586 1.0826 1.0584 1.1072 1.0986 1.1114 1.1005 1.0884 1.0852 1.0899 1.0948 1.1006 1.0770 0.0025 0.0057 0.0067 0.0089 0.0202 0.0563 0.0466 0.0743 0.0313 0.1297 0.1425 0.2821 0.4399 0.4458 0.3789 0.3874 0.7603 0.2959 0.8130 0.5043 0.7925 0.7367 2.1050 1.9204 1.3650 1.5618 1.6959 0.4207 1.6708 1.7408 0.4619 1.7066 0.5980 3.2359 3.3191 1.7315 1.4832 0.7031 2.7601 0.7136 1.9438 1.3237 1.2179 1.8861 1.0939 1.6885 1.9697 1.3271 0.8684 0.8743 2.2584 0.9421 2.4231 2.2826 1.3832 1.3617 1.2887 1.3393 1.3131 1.7404 1.4632 6.1216 1.4734 3.1273 1.3484 3.0529 1.3903 1.4327 1.4941 2.3014 11.2086 11.0511 15.6409 5.5097 5.6248 5.7604 5.7319 6.0702 6.2110 6.3090 6.2727 6.2095 6.2929 6.3748 6.4548 6.5378 8.0291 0.3708 1.4523 1.3199 0.3296 4.7657 1.6353 3.2760 3.0609 1.2923 3.8699 1.1118 0.7440 5.6265 3.8449 4.3115 12.3968 19.6902 43.3443 12.1767 17.4710 31.6312 11.0553 17.8982 7.3761 3.0714 3.9107 7.1608 108.7074 4.8013 29.6850 0.5369 49.8264 0.4775 10.1219 315.1139 44.6831 16.6805 6.2100 42.2160 0.0344 62.8749 7.6204 36.0481 45.9054 0.1848 29.5849 19.0554 8.6317 0.7594 10.6111 28.6895 2.7107 173.7398 128.0318 1.6887 27.3181 8.4286 21.4889 38.9974 32.1932 8.9450 12.0477 30.2188 9.0175 13.4314 208.8358 35.2152 1.9770 20.3747 251.0300 20.4680 9.8096 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