Gaussian 09 GINC-KIMIK2024 CBGUSER 000212923 EM64L-G09RevD.01 17-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 272.1714999999998 0 1 AuxInfo=1/0/N:21,11,20,16,14,15,12,13,19,10,9,8,18,17,7,6,5,4,3,2,1/E:(5,6)(7,8)/CRV:1.2,3.2,4.3,5.3,6.3,7.3,8.3,12.3,13.3,14.3,18.1,19.1/rA:39OOO1O1NNCC3CCCC3C3C3C3C3C3C3CC2C2HHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s1s7;s2s7;s7;s8;s8;s12;s13;s14s15;s1s3s5;s2s4s6;s5;s19;s20;s9;s9;s10;s10;s11;s11;s11;s12;s13;s14;s15;s16;s5;s6;s6;s19;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27613.inp" -scrdir="/scratch/" chk=000212923.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 000212923 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 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 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 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 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 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 7 8 8 9 9 10 10 11 11 11 12 12 13 13 14 14 15 15 16 19 19 19 20 21 9 17 10 18 17 18 17 19 34 18 35 36 8 9 10 11 12 13 22 23 24 25 26 27 28 14 29 15 30 16 31 16 32 33 20 37 38 21 39 1.4657 1.3855 1.4594 1.3846 1.2114 1.2151 1.4038 1.4877 1.0225 1.3856 1.009 1.0105 1.526 1.5486 1.5476 1.5384 1.4059 1.4014 1.1026 1.1089 1.1054 1.1066 1.097 1.0979 1.0956 1.3965 1.0895 1.3982 1.0954 1.3984 1.0888 1.397 1.0896 1.0877 1.4469 1.1258 1.1218 1.2046 1.0343 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 10 17 17 19 18 18 35 8 8 8 9 9 10 7 7 12 1 1 1 7 7 22 2 2 2 7 7 24 7 7 7 26 26 27 8 8 14 8 8 15 12 12 16 13 13 16 14 14 15 1 1 3 2 2 4 5 5 5 20 20 37 1 2 5 5 5 6 6 6 7 7 7 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 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 17 18 19 34 34 35 36 36 9 10 11 10 11 11 12 13 13 7 22 23 22 23 23 7 24 25 24 25 25 26 27 28 27 28 28 14 29 29 15 30 30 16 31 31 16 32 32 15 33 33 3 5 5 4 6 6 20 37 38 37 38 38 116.1594 117.235 117.5334 117.4247 115.5466 118.9227 120.3071 117.2572 109.2706 113.7041 108.1986 107.9398 110.2745 107.4299 119.6644 121.5266 118.7475 106.3869 104.5098 110.0043 113.192 111.5578 110.8288 108.143 110.676 102.7898 113.0702 111.1676 110.4894 111.2819 111.1797 111.7716 106.9636 106.978 108.4406 120.6365 120.3483 119.0144 120.5518 120.8017 118.6445 120.2202 119.8062 119.9735 120.3652 119.5107 120.1241 119.4694 120.2317 120.2987 124.4493 107.7419 127.5951 124.2466 108.4153 127.2752 112.5331 109.2815 107.169 110.4015 110.6717 106.558 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A63 A64 A65 A66 19 20 19 20 20 21 20 21 21 39 21 39 2 2 2 2 -1 -1 -2 -2 180.0272 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.0107 179.838 179.6832 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 17 17 17 9 9 18 18 18 10 10 19 19 34 34 17 17 17 34 34 34 35 35 36 36 9 9 10 10 11 11 8 8 8 10 10 10 11 11 11 8 8 8 9 9 9 11 11 11 8 8 8 9 9 9 10 10 10 7 7 13 13 7 7 12 12 8 8 29 29 8 8 30 30 12 12 31 31 13 13 32 32 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 9 9 9 17 17 10 10 10 18 18 17 17 17 17 19 19 19 19 19 19 18 18 18 18 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 7 22 23 3 5 7 24 25 4 6 1 3 1 3 20 37 38 20 37 38 2 4 2 4 12 13 12 13 12 13 1 22 23 1 22 23 1 22 23 2 24 25 2 24 25 2 24 25 26 27 28 26 27 28 26 27 28 14 29 14 29 15 30 15 30 16 31 16 31 16 32 16 32 15 33 15 33 14 33 14 33 137.4004 -102.5919 16.4266 -1.755 173.2756 -119.9906 4.3709 122.3611 1.2989 -175.9992 159.8236 -25.3489 14.8981 -170.2744 -94.6994 28.3238 143.4167 50.8753 173.8985 -71.0086 -167.6144 15.1925 -9.3265 173.4803 -40.8651 142.0205 -161.5201 21.3656 79.2245 -97.8899 174.1177 59.9065 -65.9105 -61.7691 -175.9803 58.2028 55.3112 -58.9 175.283 70.2405 -52.6763 -177.6302 -51.1592 -174.0761 60.97 -170.0669 67.0163 -57.9376 -54.0564 -173.182 65.4827 65.4024 -53.7232 -175.0585 -177.2015 63.6729 -57.6624 -178.3022 1.3657 -1.1077 178.5602 178.1948 -2.3228 1.0548 -179.4628 0.4833 -179.6589 -179.189 0.6687 -0.3799 179.6051 -179.8733 0.1117 0.2104 -179.9377 -179.6471 0.2048 -0.2626 179.8857 179.7525 -0.0993 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 196 234 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 39 39 39 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= 13203 NPrTT= 67656 LenC2= 11549 LenP2D= 36590. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 8.38D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Using GEDIIS/GDIIS optimizer. local minimum Step number 31 out of a maximum of 196 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00069 0.00255 0.00297 0.00420 0.00742 0.00830 0.01052 0.01310 0.01597 0.01619 0.01675 0.01997 0.02073 0.02109 0.02114 0.02121 0.02123 0.02126 0.02192 0.02398 0.02576 0.03336 0.03385 0.04582 0.04824 0.05396 0.05448 0.05526 0.05558 0.05688 0.06138 0.06481 0.06938 0.07227 0.07346 0.07816 0.08185 0.08219 0.09455 0.11467 0.11863 0.14201 0.14569 0.15554 0.15829 0.15864 0.15939 0.15976 0.16000 0.16003 0.16005 0.16033 0.16055 0.16130 0.16258 0.16309 0.17134 0.19076 0.21920 0.21975 0.22025 0.22298 0.23700 0.24035 0.24790 0.24977 0.25114 0.25656 0.27481 0.27921 0.29010 0.30341 0.31184 0.31477 0.32556 0.32810 0.33141 0.33244 0.33454 0.33609 0.33976 0.34099 0.34146 0.34286 0.34661 0.34867 0.34979 0.35085 0.35192 0.37591 0.37970 0.39602 0.41462 0.41690 0.41965 0.43346 0.44109 0.44993 0.45443 0.45880 0.46019 0.46187 0.46746 0.47063 0.48297 0.50106 0.54540 0.76836 0.82944 0.98419 1.02911 RFO step: Lambda=-4.00795989D-08. 1 2 0.00076731 0.00000029 0.00000015 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 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 2.80700 2.64822 2.77891 2.66940 2.38589 2.37894 2.60150 2.77829 1.92821 2.59073 1.91968 1.94253 2.93453 2.94913 2.95664 2.94180 2.69044 2.68269 2.08516 2.08260 2.08628 2.08217 2.08393 2.08734 2.08906 2.66662 2.07202 2.67275 2.06891 2.67134 2.07114 2.66754 2.07084 2.07064 2.79236 2.08846 2.09380 2.32878 2.03142 2.05143 2.10105 2.12411 2.06246 2.09393 2.07453 2.07081 2.13312 1.83838 1.99576 1.93189 1.91556 1.92759 1.85559 2.07993 2.14790 2.05479 1.94099 1.84796 1.89715 1.91875 1.94128 1.91529 1.94309 1.92456 1.81703 1.96699 1.90385 1.90182 1.95444 1.92046 1.92837 1.88488 1.87661 1.89739 2.11994 2.09800 2.06520 2.10933 2.11282 2.06099 2.09680 2.08912 2.09727 2.10730 2.07961 2.09627 2.07811 2.10191 2.10317 2.20040 1.89983 2.18252 2.17216 1.88068 2.23026 1.97550 1.85897 1.92269 1.92675 1.90526 1.87160 3.16456 3.12881 3.14986 3.13177 2.14578 -2.05375 0.00291 0.06982 -3.10204 -1.86577 0.33096 2.36858 -0.33662 2.81731 3.12850 -0.04297 0.06577 -3.10570 -2.11016 0.01028 2.03451 0.95117 3.07162 -1.18734 3.07583 -0.05289 -0.16774 2.98673 -1.17329 1.93143 3.00539 -0.17307 0.91036 -2.26810 -3.12846 1.11381 -1.01121 -0.97208 -3.01300 1.14517 1.06822 -0.97269 -3.09771 1.65210 -0.52093 -2.63565 -0.40898 -2.58201 1.58645 -2.49395 1.61620 -0.49852 -0.89570 -2.99219 1.19570 1.13336 -0.96312 -3.05842 -3.07271 1.11399 -0.98131 3.11994 -0.03191 0.01325 -3.13859 -3.12142 0.00967 -0.01620 3.11489 -0.00221 3.13732 -3.13374 0.00580 0.00828 -3.13742 -3.12311 0.01437 -0.00616 3.13750 3.13750 -0.00202 0.00318 -3.14048 -3.13426 0.00526 0.00002 0.00002 -0.00003 -0.00003 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 0.00006 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00001 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-0.00005 0.00001 -0.00004 -0.00001 -0.00004 0.00039 0.00040 0.00046 -0.00050 -0.00048 -0.00059 -0.00070 -0.00053 0.00039 0.00021 -0.00010 -0.00007 -0.00059 -0.00057 -0.00102 -0.00099 -0.00103 -0.00052 -0.00048 -0.00053 -0.00005 -0.00025 0.00027 0.00007 0.00018 0.00023 0.00036 0.00041 0.00033 0.00038 0.00062 0.00063 0.00061 0.00054 0.00055 0.00054 0.00049 0.00049 0.00048 -0.00075 -0.00074 -0.00074 -0.00065 -0.00065 -0.00064 -0.00067 -0.00066 -0.00066 0.00023 0.00014 0.00019 0.00033 0.00025 0.00029 0.00019 0.00011 0.00015 0.00004 0.00003 -0.00001 -0.00001 -0.00005 0.00001 0.00000 0.00006 0.00000 -0.00002 0.00000 -0.00002 0.00002 0.00001 -0.00004 -0.00005 0.00002 0.00003 0.00004 0.00005 -0.00003 -0.00004 -0.00002 -0.00003 2.80700 2.64824 2.77874 2.66930 2.38587 2.37891 2.60154 2.77831 1.92821 2.59076 1.91969 1.94255 2.93453 2.94916 2.95662 2.94174 2.69046 2.68268 2.08516 2.08260 2.08629 2.08217 2.08393 2.08736 2.08908 2.66663 2.07202 2.67275 2.06890 2.67134 2.07114 2.66754 2.07084 2.07065 2.79232 2.08846 2.09381 2.32879 2.03143 2.05153 2.10133 2.12409 2.06247 2.09397 2.07454 2.07083 2.13312 1.83839 1.99576 1.93196 1.91541 1.92768 1.85558 2.07988 2.14795 2.05480 1.94105 1.84793 1.89717 1.91875 1.94119 1.91535 1.94284 1.92472 1.81716 1.96696 1.90384 1.90184 1.95448 1.92049 1.92837 1.88491 1.87655 1.89733 2.11993 2.09797 2.06524 2.10933 2.11283 2.06099 2.09678 2.08913 2.09727 2.10729 2.07963 2.09625 2.07812 2.10191 2.10315 2.20050 1.89978 2.18248 2.17222 1.88061 2.23028 1.97546 1.85896 1.92274 1.92680 1.90527 1.87155 3.16457 3.12878 3.14985 3.13172 2.14617 -2.05335 0.00337 0.06932 -3.10252 -1.86636 0.33026 2.36805 -0.33623 2.81752 3.12840 -0.04304 0.06518 -3.10627 -2.11118 0.00930 2.03348 0.95065 3.07113 -1.18787 3.07578 -0.05314 -0.16747 2.98680 -1.17311 1.93166 3.00575 -0.17266 0.91069 -2.26772 -3.12784 1.11444 -1.01059 -0.97154 -3.01245 1.14571 1.06871 -0.97220 -3.09723 1.65135 -0.52167 -2.63639 -0.40963 -2.58266 1.58581 -2.49462 1.61554 -0.49918 -0.89548 -2.99204 1.19589 1.13370 -0.96287 -3.05812 -3.07252 1.11410 -0.98116 3.11998 -0.03187 0.01324 -3.13861 -3.12146 0.00968 -0.01619 3.11495 -0.00221 3.13730 -3.13373 0.00578 0.00830 -3.13741 -3.12315 0.01433 -0.00614 3.13753 3.13754 -0.00197 0.00315 -3.14052 -3.13429 0.00522 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000074 0.000011 0.004281 0.000767 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.310361e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 7 8 8 9 9 10 10 11 11 11 12 12 13 13 14 14 15 15 16 19 19 19 20 21 9 17 10 18 17 18 17 19 34 18 35 36 8 9 10 11 12 13 22 23 24 25 26 27 28 14 29 15 30 16 31 16 32 33 20 37 38 21 39 1.4854 1.4014 1.4705 1.4126 1.2626 1.2589 1.3767 1.4702 1.0204 1.371 1.0159 1.0279 1.5529 1.5606 1.5646 1.5567 1.4237 1.4196 1.1034 1.1021 1.104 1.1018 1.1028 1.1046 1.1055 1.4111 1.0965 1.4144 1.0948 1.4136 1.096 1.4116 1.0958 1.0957 1.4777 1.1052 1.108 1.2323 1.075 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 10 17 17 19 18 18 35 8 8 8 9 9 10 7 7 12 1 1 1 7 7 22 2 2 2 7 7 24 7 7 7 26 26 27 8 8 14 8 8 15 12 12 16 13 13 16 14 14 15 1 1 3 2 2 4 5 5 5 20 20 37 1 2 5 5 5 6 6 6 7 7 7 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 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 17 18 19 34 34 35 36 36 9 10 11 10 11 11 12 13 13 7 22 23 22 23 23 7 24 25 24 25 25 26 27 28 27 28 28 14 29 29 15 30 30 16 31 31 16 32 32 15 33 33 3 5 5 4 6 6 20 37 38 37 38 38 117.5381 120.3815 121.7023 118.17 119.9733 118.8617 118.6489 122.2187 105.3317 114.3486 110.6889 109.7536 110.443 106.3175 119.1714 123.0659 117.7306 111.2107 105.8806 108.6989 109.9363 111.2272 109.7378 111.3308 110.2693 104.1082 112.7 109.0828 108.9661 111.9814 110.0341 110.4874 107.9955 107.5217 108.7123 121.4634 120.2066 118.3275 120.856 121.0555 118.0859 120.1377 119.6975 120.1647 120.7393 119.1529 120.1074 119.0668 120.4305 120.5027 126.0737 108.8525 125.0493 124.4557 107.7552 127.7847 113.1879 106.511 110.1623 110.3949 109.1636 107.235 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A63 A64 A65 19 20 19 20 21 20 21 39 21 2 2 2 -1 -1 -2 181.3161 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.2677 180.4737 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 17 17 17 9 9 18 18 18 10 10 19 19 34 34 17 17 17 34 34 34 35 35 36 36 9 9 10 10 11 11 8 8 8 10 10 10 11 11 11 8 8 8 9 9 9 11 11 11 8 8 8 9 9 9 10 10 10 7 7 13 13 7 7 12 12 8 8 29 29 8 8 30 30 12 12 31 31 13 13 32 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 9 9 9 17 17 10 10 10 18 18 17 17 17 17 19 19 19 19 19 19 18 18 18 18 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 7 22 23 3 5 7 24 25 4 6 1 3 1 3 20 37 38 20 37 38 2 4 2 4 12 13 12 13 12 13 1 22 23 1 22 23 1 22 23 2 24 25 2 24 25 2 24 25 26 27 28 26 27 28 26 27 28 14 29 14 29 15 30 15 30 16 31 16 31 16 32 16 32 15 33 15 33 14 33 14 122.9441 -117.6711 0.1669 4.0004 -177.7337 -106.9006 18.9624 135.7097 -19.2872 161.4199 179.2499 -2.4622 3.7685 -177.9436 -120.9035 0.5892 116.5687 54.498 175.9907 -68.0298 176.232 -3.0303 -9.6106 171.1271 -67.2245 110.663 172.1962 -9.9163 52.1599 -129.9526 -179.2477 63.8164 -57.9379 -55.6963 -172.6322 65.6134 61.2047 -55.7312 -177.4856 94.6585 -29.8473 -151.0118 -23.4327 -147.9384 90.8971 -142.893 92.6013 -28.5632 -51.32 -171.4396 68.5087 64.937 -55.1827 -175.2344 -176.0535 63.8269 -56.2249 178.7593 -1.8282 0.7594 -179.8281 -178.8441 0.5538 -0.928 178.4699 -0.1267 179.7552 -179.5499 0.332 0.4743 -179.7612 -178.941 0.8235 -0.3531 179.7655 179.7655 -0.1159 0.1822 -179.9365 -179.5801 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 272.1714999999998 AuxInfo=1/0/N:21,11,20,16,14,15,12,13,19,10,9,8,18,17,7,6,5,4,3,2,1/E:(5,6)(7,8)/CRV:1.2,3.2,4.3,5.3,6.3,7.3,8.3,12.3,13.3,14.3,18.1,19.1/rA:39OOO1O1NNCC3CCCC3C3C3C3C3C3C3CC2C2HHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s1s7;s2s7;s7;s8;s8;s12;s13;s14s15;s1s3s5;s2s4s6;s5;s19;s20;s9;s9;s10;s10;s11;s11;s11;s12;s13;s14;s15;s16;s5;s6;s6;s19;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.273740 0.000000 2.299081 3.573275 0.000000 5.408068 2.299463 5.848939 0.000000 2.252924 4.717936 2.347982 6.892409 0.000000 5.296745 2.247074 4.769710 2.331511 6.373797 0.000000 2.413902 2.435452 4.017823 3.840480 4.590618 4.525445 0.000000 3.763180 3.066962 5.025748 3.818286 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2.468824 3.613152 4.331945 5.536450 5.549325 6.775116 6.786899 7.333171 0.000000 4.103212 1.412585 3.540800 1.258879 4.916650 1.370954 3.496654 3.902760 3.704434 2.501806 4.862865 5.235532 3.523471 6.056858 4.655758 5.822514 3.940682 0.000000 3.662199 4.705413 2.882932 6.743527 1.470208 5.067733 5.922770 7.216642 4.940728 5.589736 6.445378 8.011925 7.881470 9.261784 9.151220 9.786565 2.486747 5.538609 0.000000 4.571264 5.073803 3.977922 6.946886 2.460846 5.494115 6.571059 7.946383 5.870603 5.929570 6.998460 8.887203 8.509786 10.168766 9.842518 10.610245 3.543181 5.852594 1.477652 0.000000 5.531831 5.687819 5.055746 7.370119 3.560761 6.129808 7.316543 8.720151 6.810392 6.484252 7.664465 9.745504 9.205880 11.037161 10.565491 11.418436 4.615909 6.395430 2.709793 1.232338 0.000000 2.078684 3.789791 3.533453 5.526392 4.209691 5.070091 2.197126 2.731007 1.103417 3.514728 2.766416 2.773178 3.966251 4.011941 4.912586 4.943766 3.134601 4.740896 5.530734 6.588980 7.590935 0.000000 2.114378 2.503768 2.342350 4.079259 3.846909 3.307295 2.212575 2.698664 1.102063 2.857750 3.527611 3.390020 3.385443 4.452365 4.448622 4.907607 2.494559 3.163279 4.926062 5.909971 6.883057 1.803724 0.000000 4.039680 2.122775 4.914906 2.481251 5.511665 3.919529 2.236056 2.731437 3.474324 1.104013 3.050051 4.105897 2.647552 5.064380 3.971139 5.017561 4.668262 2.600406 6.576275 6.808295 7.254425 4.356439 3.655486 0.000000 2.949856 2.041180 4.282949 3.688817 4.149389 4.270325 2.188422 3.498934 3.050094 1.101837 2.482664 4.679973 4.019324 5.926943 5.419038 6.243071 3.633372 3.242067 5.295502 5.453152 5.893419 3.954091 3.565201 1.795439 0.000000 3.465795 4.611228 5.600910 6.109313 5.565837 6.548503 2.219160 2.764104 2.870601 3.488246 1.102769 2.690051 4.102336 3.977945 5.039458 5.001217 4.853664 5.705859 7.027467 7.722331 8.469490 2.631301 3.865287 4.003834 3.570743 0.000000 2.623862 3.787296 4.882151 5.653756 4.321498 5.933144 2.195825 3.512544 2.762953 2.756134 1.104573 4.036079 4.668935 5.415850 5.901568 6.223761 3.908945 5.102117 5.751098 6.226222 6.857194 3.036003 3.796537 3.509415 2.335202 1.785726 0.000000 3.989742 4.118140 5.963998 5.295133 5.861127 6.246289 2.202311 2.879582 3.524596 2.697777 1.105482 3.442214 3.801624 4.616581 4.887361 5.236835 5.231949 5.141722 7.246026 7.637441 8.172972 3.807120 4.382055 2.874082 2.600758 1.781080 1.796013 0.000000 4.206812 5.113593 5.748969 6.188346 6.450803 6.512381 2.762870 2.190895 2.999778 4.292310 2.817461 1.096466 3.436055 2.159133 3.904118 3.429512 5.405080 5.848098 7.827650 8.762685 9.660314 2.380868 3.564164 4.666152 4.851284 2.124726 3.677750 3.400787 0.000000 4.894854 3.001519 5.274159 2.249657 6.584244 3.800337 2.854914 2.194879 3.801049 2.621660 4.081150 3.440458 1.094819 3.915461 2.158021 3.431882 5.433336 2.709192 7.591868 8.071723 8.670379 4.484197 3.554740 2.059729 3.661338 4.675079 4.857254 4.053373 4.364178 0.000000 6.451720 6.783421 7.524759 7.138687 8.665363 7.719895 4.741361 3.459538 5.063867 6.060033 5.046694 2.173679 3.917310 1.095999 3.432446 2.180949 7.478385 7.096816 9.953787 10.933353 11.845211 4.520261 5.223660 6.094327 6.834005 4.431269 6.036085 5.310108 2.474423 5.011437 0.000000 6.912240 5.372448 7.171814 4.219328 8.760843 5.636412 4.782626 3.449082 5.568714 5.007694 5.827235 3.903706 2.170559 3.432228 1.095839 2.178391 7.496323 4.855431 9.768495 10.386120 11.050520 5.896107 5.216620 4.418285 6.035385 6.059779 6.800593 5.727251 4.999940 2.463677 4.344715 0.000000 7.557878 6.910048 8.143344 6.400995 9.658298 7.393068 5.511672 3.959719 6.082065 6.353863 6.226459 3.443063 3.450263 2.183574 2.182532 1.095737 8.363056 6.736734 10.810531 11.655560 12.470949 5.941389 5.905383 6.022827 7.316451 5.999701 7.291734 6.250220 4.332961 4.332319 2.519323 2.517478 0.000000 2.351347 4.202859 3.226419 6.535026 1.020367 5.470805 4.609296 6.065720 3.834649 4.518813 4.700813 6.746954 6.991297 8.109355 8.315213 8.819223 2.064610 5.440831 2.168317 2.791882 3.705450 4.309806 4.297185 5.579730 4.011564 5.227708 3.842412 5.504783 6.398558 6.863511 8.742438 9.080291 9.890399 0.000000 5.332978 3.200550 3.800500 2.635186 5.635814 1.015852 5.263113 5.484325 5.020532 4.502040 6.721060 6.643008 4.972522 7.268809 5.781717 6.897045 4.704043 2.062998 5.814023 6.185533 6.756331 5.942406 4.148869 4.647108 5.191630 7.457695 6.915417 7.123381 7.272600 4.247024 8.247047 5.776347 7.655963 6.417227 0.000000 3.732956 2.344249 2.022791 3.243599 3.916160 1.027943 4.310173 4.893399 3.695770 3.760845 5.673759 5.965313 4.865579 6.843790 5.910387 6.828629 2.947129 2.070627 4.203549 4.811218 5.593893 4.612888 2.890355 4.320581 4.307139 6.361944 5.691495 6.282404 6.358010 4.363091 7.749394 6.228293 7.724588 4.740091 1.789440 0.000000 3.879178 4.527685 2.378668 6.350233 2.075200 4.411948 5.983449 7.123213 4.925062 5.628507 6.750216 7.948831 7.647616 9.106084 8.846460 9.521764 2.510247 5.119804 1.105168 2.131443 3.268830 5.559759 4.664072 6.560546 5.532525 7.335734 6.206499 7.563227 7.874127 7.321640 9.825303 9.391172 10.503114 3.005885 5.049446 3.497162 0.000000 4.265031 5.707521 3.594496 7.788507 2.124172 6.043638 6.682526 7.962507 5.574811 6.519799 7.098527 8.623191 8.724054 9.869958 9.960577 10.492165 3.190111 6.565983 1.107991 2.118015 3.237217 5.993339 5.605407 7.545817 6.210797 7.560977 6.355977 7.962208 8.329497 8.520086 10.477252 10.627958 11.503419 2.598783 6.763616 5.122364 1.781759 0.000000 6.442126 6.361426 6.038634 7.866414 4.574631 6.807331 8.058150 9.467037 7.692548 7.099742 8.346410 10.548497 9.889154 11.840452 11.258689 12.172932 5.601576 7.000943 3.784767 2.307252 1.074980 8.510537 7.785456 7.773156 6.439591 9.203091 7.526676 8.750128 10.494119 9.284289 12.678757 11.694524 13.226101 4.625614 7.374692 6.383226 4.301107 4.268589 0.000000 0.5746559 0.1693612 0.1495509 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= 236 236 236 236 237 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 13203 NPrTT= 67656 LenC2= 11549 LenP2D= 36615. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 8.99D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 234 234 235 236 237 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -991.044551469432 -990.993537300308 0.051014169124 -991.324670178679 -0.331132878372 -991.371595972420 -0.046925793741 -991.476087018059 -0.104491045638 -991.479832658590 -0.003745640532 -991.480328351966 -0.000495693376 -991.480448189332 -0.000119837366 -991.480467356008 -0.000019166676 -991.480438193179 0.000029162829 -991.480438635398 -0.000000442220 -991.480438647183 -0.000000011785 -991.480438813625 -0.000000166443 -991.480438831221 -0.000000017596 -991.480438832855 -0.000000001634 -991.480438832981 -0.000000000126 -991.480438833015 -0.000000000034 -991.480438833 17 9.877010102531e+02 -5.673275680817e+03 2.015645981506e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=469255387. IVT= 203128 IEndB= 203128 NGot= 939524096 MDV= 477803198 LenX= 477803198 LenY= 477742241 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= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.88256912e-01 3.48761342e-01 -6.45170592e-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 38 39 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.000484297 0.001364844 -0.010214188 -0.005990657 0.002874670 0.007675979 -0.003052497 -0.021640000 0.060095289 0.040190853 -0.030532522 -0.035543134 -0.001246935 -0.015535939 0.011567217 0.006815539 0.002318784 -0.000749807 -0.003011011 0.001062453 -0.002062644 -0.008663134 -0.002469117 -0.000026727 0.003156724 0.001104891 -0.000650018 -0.006188979 0.005921480 -0.001953557 -0.004134936 0.005936143 -0.006685217 -0.002772938 0.005447320 0.001523860 -0.000718869 -0.010444150 -0.006616012 0.003164160 0.008660532 0.004099874 0.006040158 -0.007462770 -0.002061963 0.009740670 0.000229825 0.003608605 -0.015030180 0.027057240 -0.054489972 -0.036482810 0.008995233 0.040817009 -0.004203191 0.026328086 0.014666844 0.004935014 0.030097199 0.019680137 -0.004712933 -0.019355923 -0.011855030 0.003877071 -0.001860356 0.001246243 0.000702961 0.003188923 -0.003884099 -0.002337750 0.001493455 0.000725180 0.005129862 0.004345468 -0.005173445 0.002815528 0.004262537 0.001738849 -0.004033111 -0.000844222 -0.001416885 0.003943669 -0.004099970 -0.003269095 -0.000685474 0.003256416 0.000800077 0.001787312 0.001259175 0.001947566 0.001698957 0.004172794 0.002194065 0.002522961 -0.003320884 -0.000632387 0.005248813 0.000257732 0.001918210 0.003291019 0.002538295 0.000476408 0.003852738 -0.007860480 -0.000992469 -0.006650915 0.005725032 0.000757665 0.003274660 0.003913478 -0.012676043 0.004451314 -0.007615916 0.001964369 -0.006239367 -0.028769756 -0.016550755 0.060095289 0.013396781 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -991.502651091536 -991.502680479741 -0.000029388204 -991.502879732467 -0.000199252727 -991.502879201267 0.000000531200 -991.502880381154 -0.000001179887 -991.502880550520 -0.000000169366 -991.502880615220 -0.000000064701 -991.502880618543 -0.000000003322 -991.502880618725 -0.000000000183 -991.502880618788 -0.000000000063 -991.502880618798 -0.000000000010 -991.502880619 11 9.866769255964e+02 -5.678197466431e+03 2.018755869187e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=469255387. IVT= 203128 IEndB= 203128 NGot= 939524096 MDV= 477803198 LenX= 477803198 LenY= 477742241 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= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.804919 -18.786804 -18.755006 -18.737438 -14.043578 -14.010122 -10.057464 -10.039714 -9.975709 -9.955088 -9.950458 -9.934059 -9.927963 -9.918011 -9.916901 -9.905340 -9.904623 -9.903579 -9.901732 -9.896421 -9.891799 -1.012697 -0.994875 -0.934097 -0.917208 -0.867710 -0.825162 -0.781947 -0.745096 -0.719791 -0.672473 -0.668648 -0.662426 -0.638422 -0.628351 -0.570999 -0.551848 -0.543649 -0.531271 -0.517968 -0.498162 -0.490374 -0.481646 -0.471306 -0.456765 -0.451358 -0.441771 -0.427012 -0.415871 -0.409631 -0.407631 -0.395621 -0.392533 -0.386895 -0.381611 -0.374881 -0.368604 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105.844910 105.842197 9.866769255964D+02 PT11966.800S 2017-11-17T21:45:39.000+01:00 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 32 33 34 35 36 37 38 39 O O O O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.307362 -0.277084 -0.242368 -0.267675 -0.359975 -0.612407 0.205966 0.474291 -0.360467 -0.439989 -0.748565 -0.399322 -0.406421 -0.271196 -0.275103 -0.249422 0.303694 0.305365 -0.500856 0.245418 -0.494241 0.218469 0.278453 0.252818 0.243721 0.232001 0.240083 0.225332 0.221076 0.274384 0.228016 0.235217 0.231956 0.314910 0.328205 0.339159 0.273973 0.248924 0.291023 0.00000 -14.01012 -10.05746 -10.03971 -9.97571 -9.95509 -9.95046 -9.93406 -9.92796 -9.91801 -9.91690 -9.90534 -9.90462 -9.90358 -9.90173 -9.89642 -9.89180 -1.01270 -0.99487 -0.93410 -0.91721 -0.86771 -0.82516 -0.78195 -0.74510 -0.71979 -0.67247 -0.66865 -0.66243 -0.63842 -0.62835 -0.57100 -0.55185 -0.54365 -0.53127 -0.51797 -0.49816 -0.49037 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105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.80492 -18.78680 -18.75501 -18.73744 -14.04358 -14.01012 -10.05746 -10.03971 -9.97571 -9.95509 -9.95046 -9.93406 -9.92796 -9.91801 -9.91690 -9.90534 -9.90462 -9.90358 -9.90173 -9.89642 -9.89180 -1.01270 -0.99487 -0.93410 -0.91721 -0.86771 -0.82516 -0.78195 -0.74510 -0.71979 -0.67247 -0.66865 -0.66243 -0.63842 -0.62835 -0.57100 -0.55185 -0.54365 -0.53127 -0.51797 -0.49816 -0.49037 -0.48165 -0.47131 -0.45676 -0.45136 -0.44177 -0.42701 -0.41587 -0.40963 -0.40763 -0.39562 -0.39253 -0.38689 -0.38161 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H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 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|38 H 1S|2S|39 H 1S|2S 1.13233 0.85938 0.94217 0.90137 0.99320 1.23389 1.20485 0.20317 0.42110 0.41783 1.13232 0.85939 0.94193 0.89111 1.18379 1.12667 1.12868 0.40080 0.31867 0.31383 1.13245 0.85928 0.96305 0.86540 1.26894 1.08816 1.04422 0.45002 0.37734 0.28123 1.13251 0.85921 0.97072 0.85409 1.04858 1.11834 1.22038 0.30172 0.36877 0.42665 1.15910 0.83125 0.82199 0.69375 0.94657 1.13827 1.04183 0.09271 0.38936 0.25557 1.15908 0.83134 0.82317 0.72892 1.09111 1.06360 0.99978 0.36574 0.32184 0.24915 1.17438 0.81388 0.72588 0.54411 0.85786 0.85886 0.85605 -0.01013 -0.00366 -0.01318 1.17442 0.81388 0.75047 0.43781 0.86407 0.92016 0.78725 -0.07945 -0.27990 0.15800 1.17446 0.81400 0.74597 0.66137 0.66763 0.97439 0.92743 0.01834 0.21857 0.13521 1.17441 0.81406 0.74056 0.68444 0.91258 0.87027 0.80119 0.20553 0.09440 0.11779 1.17425 0.81427 0.72333 0.72070 0.93242 0.89845 0.87649 0.23161 0.21104 0.16707 1.17437 0.81403 0.75074 0.53992 0.89845 0.92573 0.79322 0.10675 0.15840 0.22563 1.17437 0.81394 0.75094 0.59402 0.89524 0.94872 0.77385 0.06947 0.18441 0.21571 1.17441 0.81411 0.75345 0.53646 0.89256 0.93284 0.78050 0.06424 0.10432 0.21289 1.17441 0.81409 0.75468 0.53703 0.89559 0.93280 0.77537 0.08537 0.07477 0.21775 1.17442 0.81415 0.75492 0.53890 0.90880 0.91210 0.78253 0.15658 -0.02957 0.22986 1.17454 0.81436 0.80221 0.12373 0.83777 0.78952 0.83039 0.03782 0.12085 0.09520 1.17457 0.81440 0.80379 0.13515 0.82690 0.79756 0.82765 0.09198 0.13197 0.10060 1.17423 0.81432 0.73166 0.67196 0.84851 0.90601 0.91909 0.09955 0.15881 0.13473 1.17457 0.81405 0.75996 0.26760 0.82663 0.85243 0.85219 0.11227 0.04335 0.07397 1.17455 0.81412 0.74131 0.56356 0.82363 0.87036 0.85307 0.22679 0.20550 0.20246 0.51676 0.25332 0.50743 0.22730 0.50924 0.24027 0.51647 0.24891 0.51349 0.26655 0.50955 0.25649 0.50977 0.26012 0.51870 0.25972 0.51068 0.20465 0.51659 0.25942 0.51593 0.25275 0.51596 0.25499 0.48837 0.17857 0.49019 0.18222 0.46785 0.13801 0.49955 0.22578 0.50782 0.24077 0.49805 0.22264 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 38 39 O O O O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.309300 -0.297200 -0.330098 -0.300976 -0.370404 -0.633728 0.195949 0.453285 -0.337366 -0.415242 -0.749617 -0.387235 -0.420673 -0.265779 -0.261866 -0.242703 0.373613 0.295434 -0.458861 0.222988 -0.475337 0.229918 0.265272 0.250492 0.234618 0.219957 0.233962 0.230104 0.221583 0.284674 0.223990 0.231319 0.229054 0.333056 0.327588 0.394139 0.274667 0.251408 0.279316 0.00000 -9.58960057e-01 1.11720875e+00 -1.65518901e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.4374 2.8397 -0.4207 3.7659 -108.3750 -122.7027 -118.7431 5.8739 5.9562 -4.5925 8.2319 -6.0958 -2.1362 5.8739 5.9562 -4.5925 -54.1474 49.6263 -1.0861 -24.6770 12.2070 7.5520 -23.5284 -19.9846 20.9246 -7.5316 -6700.5728 -1827.7169 -807.7700 -354.6298 186.7531 -300.0471 32.5338 -97.7216 57.3742 -1378.7225 -1296.2180 -370.1457 155.7034 23.6807 -122.3632 0 -991.5028806 5.185E-9 1.054E-5 6.1202501,-4.5320678,-1.5881824,4.3671068,4.428311,-3.4144449 C01 [X(C15H18N2O4)] -0.9589601 1.1172087 -0.1655189 @ -0.000012302 -0.000016116 -0.000003029 0.000053648 0.000011796 0.000009053 -0.000024255 0.000002185 0.000000913 0.000001875 0.000005758 0.000007212 -0.000016925 -0.000005780 -0.000014995 -0.000000134 -0.000001336 -0.000006426 0.000015809 0.000026339 0.000009542 -0.000001554 -0.000024199 0.000004609 0.000009564 0.000001360 -0.000003337 -0.000029175 -0.000033822 -0.000023911 -0.000002240 -0.000005632 0.000020555 0.000008929 0.000013180 0.000004631 -0.000009179 0.000002815 -0.000002166 -0.000006084 0.000004650 -0.000000781 0.000006100 0.000001479 0.000004523 -0.000003360 -0.000006569 0.000000979 0.000024319 0.000001870 0.000015633 -0.000021438 -0.000002710 -0.000012149 -0.000001210 -0.000007274 -0.000004996 0.000002666 0.000005993 0.000000399 0.000000856 0.000003005 -0.000003846 -0.000005714 0.000002456 -0.000008261 0.000002520 -0.000006420 -0.000003492 0.000001087 0.000006893 0.000002001 0.000001446 0.000001446 0.000005341 0.000006472 -0.000001612 -0.000006166 0.000000683 -0.000003647 -0.000006179 0.000004350 -0.000002314 -0.000005950 -0.000005198 -0.000002784 -0.000000430 0.000000962 -0.000000108 0.000007064 0.000002204 -0.000001084 0.000001174 0.000001080 0.000001332 0.000003933 -0.000000369 -0.000001177 0.000004621 0.000003590 0.000009013 0.000002932 -0.000002462 -0.000002107 0.000002448 -0.000002427 0.000021730 0.000006127 -0.000001545 0.000004306 -0.000002228 -0.000001562 0.000001552 -0.000001367 -0.000001028 -0.000004468 -0.000003980 272.1714999999998 AuxInfo=1/0/N:21,11,20,16,14,15,12,13,19,10,9,8,18,17,7,6,5,4,3,2,1/E:(5,6)(7,8)/CRV:1.2,3.2,4.3,5.3,6.3,7.3,8.3,12.3,13.3,14.3,18.1,19.1/rA:39OOO1O1NNCC3CCCC3C3C3C3C3C3C3CC2C2HHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s1s7;s2s7;s7;s8;s8;s12;s13;s14s15;s1s3s5;s2s4s6;s5;s19;s20;s9;s9;s10;s10;s11;s11;s11;s12;s13;s14;s15;s16;s5;s6;s6;s19;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000212923 EM64L-G09RevD.01 17-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C15H18N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 272.1714999999998 0 1 AuxInfo=1/0/N:21,11,20,16,14,15,12,13,19,10,9,8,18,17,7,6,5,4,3,2,1/E:(5,6)(7,8)/CRV:1.2,3.2,4.3,5.3,6.3,7.3,8.3,12.3,13.3,14.3,18.1,19.1/rA:39OOO1O1NNCC3CCCC3C3C3C3C3C3C3CC2C2HHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s1s7;s2s7;s7;s8;s8;s12;s13;s14s15;s1s3s5;s2s4s6;s5;s19;s20;s9;s9;s10;s10;s11;s11;s11;s12;s13;s14;s15;s16;s5;s6;s6;s19;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7128.inp" -scrdir="/scratch/" chk=000212923-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 000212923 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 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 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 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000180 0.000050 0.039973 0.013980 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.085157e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1681.2618110098 246 576 246 77 77 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 39 39 39 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 0 0 272.1714999999998 AuxInfo=1/0/N:21,11,20,16,14,15,12,13,19,10,9,8,18,17,7,6,5,4,3,2,1/E:(5,6)(7,8)/CRV:1.2,3.2,4.3,5.3,6.3,7.3,8.3,12.3,13.3,14.3,18.1,19.1/rA:39OOO1O1NNCC3CCCC3C3C3C3C3C3C3CC2C2HHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s1s7;s2s7;s7;s8;s8;s12;s13;s14s15;s1s3s5;s2s4s6;s5;s19;s20;s9;s9;s10;s10;s11;s11;s11;s12;s13;s14;s15;s16;s5;s6;s6;s19;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.848973 0.000000 2.375194 2.935923 0.000000 5.124896 2.364817 4.783901 0.000000 2.259607 3.830469 2.342126 6.093963 0.000000 4.341726 2.248565 2.985740 2.362024 4.734477 0.000000 2.513828 2.506835 4.031586 3.967596 4.601070 4.372645 0.000000 3.821131 3.420352 4.929924 4.052758 5.954303 4.779352 1.552886 0.000000 1.485402 2.691188 2.848208 4.546565 3.643796 4.099726 1.560613 2.475585 0.000000 2.947492 1.470534 3.988812 2.903372 4.454503 3.616848 1.564585 2.619693 2.556153 0.000000 3.013024 3.715969 5.096783 5.256687 5.017185 5.794167 1.556734 2.557928 2.560474 2.497996 0.000000 4.455690 4.720448 5.710342 5.418162 6.692963 5.966677 2.567821 1.423721 3.071619 3.930841 3.044225 0.000000 4.827098 3.561241 5.449339 3.286433 6.761006 4.474054 2.613874 1.419618 3.528783 2.990308 3.747141 2.433768 0.000000 5.787784 5.800751 6.788398 6.053256 7.993782 6.743045 3.880791 2.472950 4.350499 5.089887 4.386761 1.411117 2.821370 0.000000 6.078929 4.903011 6.571718 4.249771 8.052460 5.466445 3.909103 2.464812 4.684066 4.402108 4.898684 2.807943 1.414358 2.435120 0.000000 6.496394 5.885069 7.178270 5.572204 8.609446 6.534995 4.415987 2.863991 5.029966 5.288374 5.168886 2.447982 2.456417 1.413611 1.411601 0.000000 1.401376 2.908508 1.262557 5.135512 1.376656 3.769015 3.592486 4.788869 2.468824 3.613152 4.331944 5.536450 5.549325 6.775116 6.786899 7.333170 0.000000 4.103212 1.412586 3.540800 1.258879 4.916650 1.370954 3.496654 3.902760 3.704435 2.501807 4.862865 5.235532 3.523472 6.056858 4.655758 5.822514 3.940683 0.000000 3.662199 4.705413 2.882933 6.743526 1.470207 5.067733 5.922770 7.216642 4.940728 5.589736 6.445378 8.011924 7.881471 9.261783 9.151220 9.786565 2.486747 5.538609 0.000000 4.571264 5.073803 3.977923 6.946886 2.460846 5.494116 6.571060 7.946383 5.870603 5.929571 6.998460 8.887203 8.509787 10.168766 9.842518 10.610245 3.543181 5.852594 1.477652 0.000000 5.531830 5.687819 5.055746 7.370119 3.560760 6.129807 7.316543 8.720151 6.810392 6.484251 7.664465 9.745504 9.205880 11.037161 10.565490 11.418435 4.615909 6.395430 2.709793 1.232338 0.000000 2.078684 3.789791 3.533453 5.526391 4.209690 5.070091 2.197126 2.731007 1.103417 3.514727 2.766416 2.773178 3.966252 4.011941 4.912586 4.943766 3.134600 4.740897 5.530734 6.588980 7.590935 0.000000 2.114379 2.503769 2.342350 4.079259 3.846910 3.307296 2.212575 2.698664 1.102063 2.857750 3.527611 3.390020 3.385444 4.452364 4.448622 4.907606 2.494559 3.163280 4.926062 5.909972 6.883057 1.803724 0.000000 4.039680 2.122775 4.914906 2.481252 5.511664 3.919529 2.236055 2.731438 3.474324 1.104013 3.050051 4.105897 2.647553 5.064380 3.971139 5.017561 4.668262 2.600407 6.576275 6.808295 7.254424 4.356439 3.655486 0.000000 2.949855 2.041180 4.282949 3.688817 4.149389 4.270326 2.188422 3.498935 3.050094 1.101838 2.482664 4.679972 4.019324 5.926943 5.419039 6.243071 3.633371 3.242068 5.295501 5.453152 5.893418 3.954090 3.565201 1.795439 0.000000 3.465795 4.611227 5.600910 6.109312 5.565837 6.548503 2.219160 2.764104 2.870600 3.488246 1.102769 2.690051 4.102336 3.977945 5.039458 5.001217 4.853663 5.705859 7.027466 7.722331 8.469490 2.631301 3.865287 4.003833 3.570742 0.000000 2.623861 3.787296 4.882150 5.653755 4.321498 5.933144 2.195825 3.512544 2.762952 2.756134 1.104573 4.036079 4.668935 5.415850 5.901568 6.223761 3.908944 5.102117 5.751098 6.226223 6.857194 3.036002 3.796537 3.509415 2.335202 1.785725 0.000000 3.989741 4.118140 5.963998 5.295132 5.861126 6.246289 2.202311 2.879582 3.524595 2.697776 1.105482 3.442214 3.801624 4.616581 4.887360 5.236834 5.231948 5.141722 7.246025 7.637441 8.172971 3.807120 4.382055 2.874081 2.600757 1.781080 1.796013 0.000000 4.206812 5.113593 5.748968 6.188346 6.450803 6.512381 2.762870 2.190895 2.999777 4.292309 2.817461 1.096466 3.436055 2.159133 3.904118 3.429512 5.405079 5.848099 7.827650 8.762685 9.660314 2.380868 3.564163 4.666152 4.851284 2.124726 3.677749 3.400787 0.000000 4.894854 3.001519 5.274159 2.249656 6.584244 3.800338 2.854913 2.194879 3.801050 2.621660 4.081150 3.440458 1.094819 3.915460 2.158021 3.431882 5.433336 2.709192 7.591868 8.071724 8.670378 4.484198 3.554740 2.059730 3.661338 4.675079 4.857253 4.053373 4.364178 0.000000 6.451719 6.783421 7.524759 7.138686 8.665362 7.719895 4.741360 3.459538 5.063867 6.060033 5.046694 2.173679 3.917309 1.095999 3.432446 2.180948 7.478384 7.096816 9.953786 10.933353 11.845211 4.520261 5.223659 6.094327 6.834005 4.431270 6.036085 5.310108 2.474423 5.011437 0.000000 6.912240 5.372449 7.171814 4.219328 8.760843 5.636413 4.782626 3.449082 5.568715 5.007694 5.827235 3.903706 2.170558 3.432228 1.095839 2.178391 7.496323 4.855432 9.768495 10.386121 11.050520 5.896108 5.216621 4.418285 6.035385 6.059779 6.800593 5.727251 4.999940 2.463677 4.344714 0.000000 7.557879 6.910048 8.143344 6.400995 9.658299 7.393069 5.511672 3.959719 6.082065 6.353863 6.226460 3.443064 3.450263 2.183575 2.182532 1.095738 8.363056 6.736735 10.810531 11.655560 12.470949 5.941390 5.905383 6.022828 7.316451 5.999702 7.291734 6.250220 4.332961 4.332320 2.519323 2.517478 0.000000 2.351347 4.202858 3.226419 6.535025 1.020366 5.470805 4.609296 6.065720 3.834648 4.518813 4.700812 6.746953 6.991297 8.109354 8.315212 8.819222 2.064610 5.440831 2.168317 2.791882 3.705451 4.309806 4.297185 5.579729 4.011563 5.227707 3.842411 5.504782 6.398558 6.863510 8.742437 9.080291 9.890399 0.000000 5.332977 3.200550 3.800499 2.635185 5.635815 1.015852 5.263112 5.484325 5.020533 4.502040 6.721059 6.643007 4.972522 7.268809 5.781717 6.897044 4.704043 2.062998 5.814023 6.185534 6.756330 5.942406 4.148869 4.647108 5.191631 7.457695 6.915417 7.123380 7.272600 4.247023 8.247046 5.776347 7.655963 6.417227 0.000000 3.732956 2.344249 2.022791 3.243599 3.916161 1.027943 4.310173 4.893399 3.695771 3.760845 5.673759 5.965313 4.865580 6.843790 5.910387 6.828629 2.947129 2.070627 4.203548 4.811218 5.593892 4.612888 2.890356 4.320580 4.307138 6.361944 5.691495 6.282404 6.358010 4.363091 7.749394 6.228294 7.724589 4.740091 1.789440 0.000000 3.879178 4.527684 2.378668 6.350232 2.075200 4.411948 5.983449 7.123213 4.925062 5.628506 6.750215 7.948830 7.647615 9.106083 8.846460 9.521763 2.510247 5.119803 1.105168 2.131443 3.268830 5.559758 4.664071 6.560545 5.532524 7.335733 6.206498 7.563226 7.874126 7.321639 9.825302 9.391172 10.503114 3.005884 5.049446 3.497161 0.000000 4.265031 5.707521 3.594496 7.788506 2.124172 6.043638 6.682527 7.962508 5.574812 6.519800 7.098527 8.623191 8.724055 9.869958 9.960578 10.492165 3.190112 6.565983 1.107991 2.118015 3.237217 5.993339 5.605408 7.545817 6.210796 7.560977 6.355977 7.962208 8.329497 8.520086 10.477252 10.627958 11.503420 2.598783 6.763616 5.122364 1.781759 0.000000 6.442127 6.361426 6.038635 7.866414 4.574632 6.807332 8.058151 9.467038 7.692549 7.099742 8.346410 10.548497 9.889155 11.840452 11.258690 12.172932 5.601577 7.000943 3.784767 2.307253 1.074980 8.510537 7.785457 7.773156 6.439591 9.203091 7.526677 8.750128 10.494119 9.284290 12.678758 11.694525 13.226102 4.625614 7.374692 6.383226 4.301107 4.268589 0.000000 C15H18N2O4 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 0 0 272.1714999999998 AuxInfo=1/0/N:21,11,20,16,14,15,12,13,19,10,9,8,18,17,7,6,5,4,3,2,1/E:(5,6)(7,8)/CRV:1.2,3.2,4.3,5.3,6.3,7.3,8.3,12.3,13.3,14.3,18.1,19.1/rA:39OOO1O1NNCC3CCCC3C3C3C3C3C3C3CC2C2HHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s1s7;s2s7;s7;s8;s8;s12;s13;s14s15;s1s3s5;s2s4s6;s5;s19;s20;s9;s9;s10;s10;s11;s11;s11;s12;s13;s14;s15;s16;s5;s6;s6;s19;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5746559 0.1693612 0.1495509 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= 13203 NPrTT= 67656 LenC2= 11549 LenP2D= 36615. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 8.99D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 234 234 234 235 237 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -991.086085052005 -990.977147047327 0.108938004678 -991.332061919755 -0.354914872428 -991.407893027937 -0.075831108182 -991.495967886313 -0.088074858375 -991.501499648255 -0.005531761943 -991.502484476761 -0.000984828505 -991.502610375330 -0.000125898569 -991.502639180542 -0.000028805212 -991.502859314861 -0.000220134320 -991.502858389819 0.000000925043 -991.502859922295 -0.000001532476 -991.502860013732 -0.000000091437 -991.502860040039 -0.000000026307 -991.502860043957 -0.000000003918 -991.502860044083 -0.000000000126 -991.502860044133 -0.000000000050 -991.502860044161 -0.000000000028 -991.502860044 18 9.866770131431e+02 -5.678197433252e+03 2.018755749055e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=469255795. IVT= 203536 IEndB= 203536 NGot= 939524096 MDV= 477802790 LenX= 477802790 LenY= 477741833 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= 30381 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 939523456 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=469063836. 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= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.30D-14 1.00D-09 XBig12= 3.11D+02 7.21D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.30D-14 1.00D-09 XBig12= 9.97D+01 1.87D+00. 117 vectors produced by pass 2 Test12= 1.30D-14 1.00D-09 XBig12= 5.67D-01 1.09D-01. 117 vectors produced by pass 3 Test12= 1.30D-14 1.00D-09 XBig12= 2.37D-04 1.60D-03. 80 vectors produced by pass 4 Test12= 1.30D-14 1.00D-09 XBig12= 5.73D-08 2.18D-05. 7 vectors produced by pass 5 Test12= 1.30D-14 1.00D-09 XBig12= 7.46D-12 2.81D-07. 3 vectors produced by pass 6 Test12= 1.30D-14 1.00D-09 XBig12= 2.25D-15 3.86D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 558 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 183.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 240.360 -2.927 171.706 -23.183 -0.197 139.309 363.475 7.037 330.671 -52.320 7.645 260.607 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3694.100S 2017-11-17T22:01:24.000+01:00 -18.80492 -18.78681 -18.75500 -18.73744 -14.04358 -14.01012 -10.05747 -10.03972 -9.97571 -9.95509 -9.95045 -9.93406 -9.92796 -9.91801 -9.91690 -9.90534 -9.90462 -9.90358 -9.90173 -9.89643 -9.89180 -1.01270 -0.99488 -0.93410 -0.91721 -0.86771 -0.82516 -0.78195 -0.74510 -0.71979 -0.67247 -0.66865 -0.66243 -0.63842 -0.62835 -0.57100 -0.55185 -0.54365 -0.53127 -0.51797 -0.49816 -0.49037 -0.48164 -0.47130 -0.45677 -0.45136 -0.44177 -0.42701 -0.41587 -0.40963 -0.40763 -0.39562 -0.39254 -0.38690 -0.38161 -0.37488 -0.36861 -0.36251 -0.34891 -0.34461 -0.33083 -0.32604 -0.31646 -0.30279 -0.29310 -0.29211 -0.28568 -0.26215 -0.25387 -0.25249 -0.24266 -0.23899 -0.23092 -0.22563 -0.22321 -0.21963 -0.21826 -0.03899 -0.03578 -0.02278 -0.00999 -0.00140 0.00090 0.04360 0.06024 0.06932 0.08182 0.08768 0.09248 0.09413 0.10050 0.11217 0.11319 0.11704 0.12336 0.12703 0.13758 0.13830 0.14092 0.14782 0.15228 0.15800 0.16346 0.16890 0.17764 0.17995 0.18598 0.18957 0.19556 0.20863 0.20953 0.21382 0.22332 0.22467 0.23664 0.23724 0.25080 0.25615 0.26308 0.26814 0.27002 0.27789 0.28427 0.28728 0.29735 0.30365 0.30754 0.31197 0.31688 0.33155 0.33352 0.34062 0.35204 0.35764 0.36372 0.36708 0.37653 0.38425 0.38830 0.39384 0.39924 0.40437 0.41274 0.41756 0.42215 0.42902 0.43264 0.43721 0.44556 0.45630 0.46756 0.47236 0.47503 0.49426 0.49947 0.50415 0.50631 0.52407 0.53030 0.53503 0.54830 0.57217 0.58789 0.59147 0.60339 0.61349 0.63024 0.64060 0.64952 0.66341 0.67817 0.69547 0.71267 0.73210 0.74780 0.77124 0.77316 0.80077 0.81014 0.81653 0.82637 0.84236 0.86269 0.87390 0.89391 0.90062 0.92247 0.92389 0.94084 0.94154 0.94696 0.95727 0.96989 0.98495 0.99709 1.01130 1.02350 1.03678 1.07974 1.08580 1.09077 1.10728 1.12327 1.12829 1.15019 1.15346 1.17245 1.18988 1.20675 1.22589 1.24297 1.27270 1.29052 1.30047 1.30715 1.33539 1.35599 1.39516 1.41821 1.43882 1.52220 1.68548 1.71208 1.74128 1.86688 22.32271 22.34562 22.36163 22.37593 22.51763 22.56278 22.58262 22.58573 22.59630 22.62075 22.66588 22.69424 22.70946 22.74080 22.79158 31.45968 31.47168 41.50749 41.53618 41.55587 41.56991 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 38 39 O O O O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.309295 -0.297246 -0.330036 -0.300872 -0.370367 -0.633653 0.196194 0.453294 -0.337622 -0.415119 -0.749692 -0.387230 -0.420783 -0.265795 -0.261831 -0.242718 0.373464 0.295189 -0.458786 0.223002 -0.475330 0.229991 0.265308 0.250460 0.234602 0.219975 0.233980 0.230098 0.221565 0.284730 0.223999 0.231319 0.229061 0.333065 0.327589 0.394143 0.274640 0.251396 0.279313 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O O N N C C C C C C C C C C C C C C C -0.309295 -0.297246 -0.330036 -0.300872 -0.037302 0.088079 0.196194 0.453294 0.157677 0.069943 -0.065639 -0.165665 -0.136053 -0.041797 -0.030512 -0.013657 0.373464 0.295189 0.067250 0.223002 -0.196017 0.00000 -7.79458762e-01 -1.25175511e+00 -1.44478993e-01 2.40360071e+02 -2.92716841e+00 1.71706041e+02 -2.31833470e+01 -1.96786837e-01 1.39309380e+02 -6.9651 -0.0005 -0.0004 0.0005 3.3911 10.1396 15.8269 31.0826 43.0575 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.2583 31.0418 43.0045 47.2998 65.4905 79.5500 87.0541 112.9471 121.5880 142.9373 165.5521 177.3037 208.1699 215.6333 232.4484 247.1162 272.1299 279.5398 293.8621 308.7436 343.0832 362.8232 369.7100 408.2273 438.5689 473.3347 515.5263 526.9611 532.6503 558.3459 580.2544 605.5586 615.6561 618.0075 637.0665 651.0731 674.8081 697.7114 700.3891 712.5059 732.4014 746.5904 768.4933 798.4652 823.7468 856.6753 860.2307 913.7159 923.4846 931.9277 953.2727 964.8101 983.2641 988.8316 1003.1876 1005.8511 1020.4351 1027.9898 1041.9670 1089.5847 1093.1791 1097.0715 1117.3695 1142.2738 1174.9167 1179.6760 1201.4450 1211.2807 1222.0110 1242.7494 1262.1405 1280.5464 1305.7799 1335.5576 1346.2606 1361.6606 1371.6829 1375.7239 1393.6370 1434.6296 1457.8605 1462.6508 1469.9662 1481.0330 1485.1607 1492.6154 1495.2279 1587.5558 1589.6237 1611.9046 1654.8535 1687.4329 2146.9946 2980.6810 2987.4874 3028.2475 3030.3660 3052.1250 3081.8900 3091.2470 3098.1027 3105.9882 3117.4096 3127.1151 3137.6765 3146.3836 3162.1912 3418.7544 3425.8427 3576.0083 3673.5568 5.4798 5.6505 4.2498 4.4130 5.0860 5.2909 5.3161 6.5789 4.3682 8.6988 5.6915 4.7253 5.0746 4.4909 1.2011 5.4053 3.8741 3.1611 4.6608 2.7273 2.7046 3.3280 2.5192 2.8862 5.1292 2.9095 2.3841 1.2594 2.7485 1.9658 2.0608 4.7180 4.7836 6.0198 1.2374 5.7664 1.2402 9.4311 6.4766 1.8609 3.9644 1.1456 1.9228 4.3063 3.1009 2.2358 1.5362 2.1206 3.1982 1.4759 1.6681 4.6879 1.4141 4.8483 1.7021 1.3703 2.5764 2.6421 5.7619 1.8586 1.8536 2.1031 4.9657 3.3297 1.2015 1.8217 2.1372 1.2366 1.8946 1.1274 1.5072 1.3085 2.3409 1.4043 1.2861 1.2810 1.4144 4.3387 1.2023 2.2418 1.0864 1.0818 1.1779 1.0909 1.1189 1.8142 1.6432 1.9015 2.3837 5.7049 4.9872 8.8435 5.9847 1.0643 1.0358 1.0572 1.0582 1.0952 1.0999 1.1044 1.1013 1.1067 1.0856 1.0871 1.0923 1.0959 1.1016 1.0577 1.1598 1.0777 1.0951 0.0008 0.0032 0.0046 0.0058 0.0129 0.0197 0.0237 0.0494 0.0380 0.1047 0.0919 0.0875 0.1296 0.1230 0.0382 0.1945 0.1690 0.1455 0.2371 0.1532 0.1876 0.2581 0.2029 0.2834 0.5813 0.3841 0.3733 0.2061 0.4594 0.3611 0.4088 1.0193 1.0683 1.3546 0.2959 1.4402 0.3327 2.7050 1.8719 0.5566 1.2529 0.3762 0.6691 1.6176 1.2397 0.9668 0.6698 1.0431 1.6070 0.7552 0.8931 2.5711 0.8055 2.7931 1.0092 0.8168 1.5806 1.6450 3.6857 1.3001 1.3051 1.4914 3.6528 2.5597 0.9772 1.4937 1.8177 1.0690 1.6670 1.0258 1.4146 1.2641 2.3516 1.4758 1.3734 1.3993 1.5679 4.8380 1.3758 2.7185 1.3604 1.3635 1.4996 1.4098 1.4541 2.3814 2.1645 2.8235 3.5489 8.7332 8.0469 14.8363 16.2537 5.5712 5.4465 5.7118 5.7257 6.0110 6.1551 6.2180 6.2278 6.2902 6.2158 6.2636 6.3357 6.3921 6.4902 7.2839 8.0196 8.1196 8.7071 0.1988 0.2584 0.0492 1.2815 0.5972 2.7611 0.9607 7.6821 3.2418 9.6095 2.9848 0.6349 1.3008 6.3716 1.1717 3.4946 5.4892 6.2691 11.9947 10.1121 13.9225 3.3941 17.3284 0.1957 7.4330 2.5417 45.2291 97.3326 30.8061 61.5283 58.3938 4.0160 11.3993 4.0229 76.2697 5.2865 68.6586 32.2018 12.8656 51.2909 12.9886 139.9639 39.9701 20.6220 12.1147 5.3572 2.3630 5.1054 19.2275 3.8611 20.7932 167.5513 1.0895 0.0351 6.4938 1.8800 96.5879 13.6428 135.6523 11.1845 14.6877 8.1448 88.1203 27.1303 0.9380 5.6650 312.4690 1.8864 10.7576 102.9827 28.7012 8.0573 229.5887 3.3893 23.3265 4.0977 58.0795 1.5222 10.5360 11.1439 18.4787 31.1480 6.1187 44.1683 9.3409 410.4030 4.0201 173.8083 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