Gaussian 09 GINC-KIMIK2124 CBGUSER 000072213 EM64L-G09RevD.01 7-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 253.14840319999985 0 1 AuxInfo=1/0/N:19,11,13,18,15,12,10,16,17,14,9,1,8,7,6,5,4,3,2/CRV:4.3,5.3,8.3,9.3,10.3,14.2,15.2,16.2/rA:33FOONN2N2N2NCCCCCC3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;;;s2s4;s1s9;s10;s2s11;s3s12;s4s6;s4s5;s5s14;s7s8s16;s6s7;s8;s9;s10;s11;s11;s12;s13;s13;s15;s3;s18;s8;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17685.inp" -scrdir="/scratch/" chk=000072213.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000072213 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 19 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 8 9 9 10 10 11 11 11 12 12 13 13 14 15 16 18 19 19 19 10 9 12 13 28 9 14 15 15 16 14 18 17 18 17 19 30 10 20 11 21 12 22 23 13 24 25 26 16 27 17 29 31 32 33 1.3594 1.4391 1.4397 1.417 0.9726 1.4572 1.3695 1.3734 1.3167 1.3723 1.3416 1.3508 1.3549 1.3549 1.4055 1.4328 1.0137 1.5177 1.0968 1.5075 1.093 1.5252 1.0966 1.0935 1.5223 1.0958 1.0944 1.0939 1.3857 1.0815 1.3914 1.0848 1.0944 1.0947 1.0947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 9 9 14 15 14 17 17 17 19 2 2 2 4 4 10 1 1 1 9 9 11 10 10 10 12 12 22 2 2 2 11 11 13 3 3 3 12 12 25 4 4 6 4 4 5 5 5 14 7 7 8 6 6 7 8 8 8 31 31 32 2 3 4 4 4 5 6 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 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 12 28 14 15 15 16 18 18 19 30 30 4 10 20 10 20 20 9 11 21 11 21 21 12 22 23 22 23 23 11 13 24 13 24 24 12 25 26 25 26 26 6 16 16 5 27 27 14 17 17 8 16 16 7 29 29 31 32 33 32 33 33 108.5484 107.5403 127.072 126.2488 106.6792 104.8505 110.4553 117.5095 123.0537 117.7138 119.2324 110.3688 106.5271 106.4139 114.8996 107.5577 110.772 110.2178 108.5543 108.0036 101.8787 113.7183 114.2925 102.9712 109.4028 113.5789 109.1723 113.0685 108.4837 107.0455 108.5296 107.4673 113.2503 110.9802 109.3544 108.6824 107.5954 108.4395 112.0095 111.2026 108.785 127.3777 105.3855 127.2368 112.3547 122.4152 125.2292 110.7302 132.3963 116.8735 120.2035 119.0893 120.7072 128.8356 115.6599 115.5045 109.874 111.1109 111.1119 107.8167 107.8147 108.997 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 12 12 12 9 9 9 28 28 28 14 14 14 15 15 15 9 9 15 15 9 9 14 14 16 16 15 15 18 18 14 14 18 18 17 17 19 19 30 30 17 17 17 30 30 30 2 2 2 4 4 4 20 20 20 1 1 1 9 9 9 21 21 21 10 10 10 22 22 22 23 23 23 2 2 2 11 11 11 24 24 24 4 4 6 6 5 5 14 14 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 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 12 12 12 12 12 14 14 14 14 16 16 16 16 9 9 9 12 12 12 13 13 13 9 9 9 9 9 9 14 14 14 14 15 15 15 15 15 15 16 16 14 14 18 18 17 17 18 18 17 17 17 17 19 19 19 19 19 19 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 4 10 20 11 13 24 12 25 26 2 10 20 2 10 20 6 16 6 16 5 27 5 27 4 27 14 17 4 16 7 29 8 16 6 29 7 16 7 16 31 32 33 31 32 33 1 11 21 1 11 21 1 11 21 12 22 23 12 22 23 12 22 23 2 13 24 2 13 24 2 13 24 3 25 26 3 25 26 3 25 26 5 17 5 17 7 8 7 8 -143.5868 -18.2323 100.0008 -4.4396 118.1232 -123.7195 -58.8708 62.6129 -179.8809 -146.1096 93.4344 -30.4118 33.8638 -86.5922 149.5616 0.0318 -179.969 -179.9458 0.0534 179.9723 0.3083 -0.0499 -179.7138 0.0232 179.6759 0.0123 179.9702 179.9974 -0.0016 -0.0015 179.9996 179.9278 -0.0231 0.0142 -179.987 -0.0366 179.9134 -179.9451 0.005 -179.9956 60.7742 -60.7672 -0.0885 -119.3187 119.1398 -81.709 33.3773 156.854 40.8387 155.925 -80.5983 162.9635 -81.9502 41.5264 81.5697 -162.4265 -41.063 -34.7331 81.2706 -157.3658 -157.8202 -41.8165 79.5471 25.1884 -94.3828 142.177 -90.9802 149.4487 26.0085 148.1625 28.5914 -94.8489 60.8111 -57.9314 -179.8934 179.5283 60.7858 -61.1762 -56.1423 -174.8848 63.1532 -0.0419 179.9929 179.9573 -0.0079 -179.9355 0.1139 0.0204 -179.9302 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 196 198 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 52444 LenC2= 8870 LenP2D= 29021. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 1.49D-03 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 196 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00246 0.00418 0.00583 0.00715 0.01248 0.01273 0.01395 0.01444 0.01619 0.02016 0.02100 0.02210 0.02229 0.02279 0.02346 0.02359 0.02591 0.03197 0.03302 0.03994 0.04864 0.05050 0.05129 0.05215 0.05572 0.05858 0.06050 0.07048 0.07130 0.07510 0.07734 0.07816 0.08033 0.08789 0.08911 0.11521 0.12362 0.13954 0.15145 0.15737 0.15996 0.16002 0.16009 0.16033 0.16184 0.16368 0.16920 0.19245 0.21702 0.22022 0.22162 0.23131 0.23489 0.24408 0.25002 0.25067 0.25153 0.25671 0.27618 0.28393 0.30110 0.30484 0.33320 0.33926 0.34092 0.34187 0.34270 0.34293 0.34342 0.34407 0.34474 0.34494 0.34760 0.35465 0.35849 0.36356 0.38226 0.40061 0.41220 0.42633 0.44976 0.45375 0.45452 0.46128 0.46536 0.50003 0.50876 0.51855 0.52925 0.53842 0.54469 0.56267 0.61451 RFO step: Lambda=-2.34658479D-07. 1 2 3 0.00182574 0.00000216 0.00000000 0.00000189 0.00000147 0.00000147 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 2.77910 2.79705 2.84423 2.76254 1.87682 2.73934 2.65708 2.66563 2.53860 2.66509 2.57668 2.58548 2.60507 2.58570 2.58325 2.77197 1.92930 2.92197 2.09610 2.89573 2.08189 2.92794 2.08711 2.08383 2.90344 2.08659 2.09780 2.08654 2.67358 2.05082 2.70137 2.06767 2.08277 2.08727 2.08725 1.91089 1.87181 2.15854 2.26526 1.85737 1.82262 1.94409 2.06800 2.14805 2.03450 2.10062 1.92174 1.84056 1.91598 2.02961 1.84568 1.90973 1.91068 1.90102 1.85133 1.80757 1.97473 2.01722 1.82043 1.90621 1.93681 1.93296 1.97623 1.89015 1.84246 1.86966 1.85154 2.00492 1.96993 1.91455 1.92848 1.94887 1.84236 1.91415 1.92559 1.90328 2.23150 1.83670 2.21491 1.96805 2.12862 2.18651 1.93999 2.31155 2.03164 2.08987 2.06981 2.12350 2.23790 2.02684 2.01844 1.89967 1.93741 1.93782 1.90677 1.90665 1.87510 -2.49874 -0.29620 1.75937 -0.07209 2.07235 -2.16669 -0.89689 1.23859 -2.97867 -2.08724 2.10457 -0.01848 0.97670 -1.11468 3.04546 -0.06644 3.08732 3.13733 0.00791 -3.07919 0.06073 -0.00495 3.13497 -0.00033 -3.14018 0.00560 -3.13800 -3.13327 -0.00637 0.00415 -3.13725 3.14040 -0.00099 -0.00076 3.14065 0.00414 -3.13766 3.13878 -0.00302 3.13608 1.03683 -1.04776 0.00169 -2.09756 2.10104 -1.47720 0.54822 2.74531 0.65741 2.68283 -1.40326 2.74621 -1.51155 0.68554 1.44591 -2.77029 -0.68777 -0.58633 1.48065 -2.72001 -2.75605 -0.68907 1.39345 0.41347 -1.64213 2.42837 -1.63514 2.59245 0.37975 2.52104 0.46544 -1.74725 0.98372 -1.17198 3.01440 3.02389 0.86819 -1.22862 -1.01857 3.10892 1.01211 -0.00858 3.13467 -3.13816 0.00510 -3.14042 0.00138 -0.00093 3.14087 0.00009 0.00004 0.00010 0.00011 0.00001 0.00000 0.00004 -0.00004 -0.00003 0.00003 0.00002 0.00001 0.00004 -0.00002 0.00000 0.00006 -0.00001 0.00001 -0.00002 -0.00001 -0.00001 -0.00006 -0.00001 0.00001 -0.00005 -0.00002 -0.00003 0.00000 -0.00007 0.00001 -0.00003 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 0.00002 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00002 -0.00002 0.00004 -0.00001 -0.00001 -0.00003 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00003 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00000 -0.00003 0.00000 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00003 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00001 0.00002 0.00002 0.00001 0.00004 0.00002 0.00003 -0.00001 -0.00002 -0.00003 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00003 -0.00004 0.00001 0.00001 -0.00003 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00024 0.00022 0.00022 0.00027 0.00008 0.00000 0.00008 0.00006 0.00012 0.00015 0.00011 0.00004 0.00015 0.00001 -0.00017 0.00023 0.00003 0.00043 -0.00007 0.00000 0.00002 -0.00009 0.00004 0.00001 -0.00008 0.00003 0.00001 0.00004 0.00000 0.00000 0.00018 0.00002 -0.00004 0.00001 0.00002 0.00005 -0.00004 -0.00023 0.00020 -0.00001 -0.00008 -0.00009 0.00000 0.00003 0.00005 -0.00008 -0.00007 -0.00009 0.00012 0.00006 -0.00001 0.00000 -0.00001 0.00005 -0.00001 0.00011 -0.00003 -0.00011 0.00011 -0.00021 -0.00009 0.00001 0.00006 0.00011 0.00004 0.00001 -0.00017 0.00006 0.00017 -0.00013 0.00000 0.00005 -0.00021 0.00010 -0.00004 0.00009 -0.00007 0.00001 0.00007 0.00004 -0.00019 0.00015 0.00005 -0.00006 0.00002 -0.00001 -0.00009 0.00009 0.00010 -0.00002 -0.00008 -0.00010 -0.00012 -0.00013 0.00025 0.00023 -0.00011 0.00044 0.00041 0.00042 -0.00020 -0.00010 -0.00033 -0.00029 -0.00012 -0.00012 -0.00020 -0.00007 -0.00010 -0.00026 -0.00013 -0.00016 -0.00007 -0.00021 -0.00003 -0.00017 0.00043 0.00025 0.00037 0.00019 -0.00040 -0.00022 0.00029 0.00033 -0.00014 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-0.00066 -0.00061 0.00002 0.00020 0.00008 -0.00084 -0.00066 -0.00078 -0.00066 -0.00076 0.00002 -0.00008 0.00080 0.00093 0.00004 0.00017 0.00003 -0.00011 -0.00008 0.00028 -0.00043 -0.00031 0.00106 -0.00130 0.00023 0.00034 -0.00111 0.00123 -0.00007 -0.00018 0.00020 0.00009 -0.00020 -0.00034 -0.00003 -0.00048 -0.00062 -0.00031 -0.00180 -0.00156 -0.00153 -0.00195 -0.00171 -0.00169 -0.00190 -0.00165 -0.00163 -0.00007 0.00002 -0.00011 -0.00004 0.00005 -0.00008 0.00003 0.00012 -0.00001 0.00143 0.00144 0.00121 0.00147 0.00148 0.00125 0.00136 0.00137 0.00114 0.00028 0.00058 0.00024 0.00016 0.00045 0.00012 0.00058 0.00088 0.00054 0.00010 -0.00020 0.00000 -0.00030 -0.00010 0.00000 0.00028 0.00038 2.77936 2.79749 2.84454 2.76303 1.87690 2.73928 2.65726 2.66564 2.53865 2.66529 2.57683 2.58555 2.60528 2.58569 2.58308 2.77234 1.92930 2.92227 2.09600 2.89572 2.08191 2.92760 2.08712 2.08386 2.90326 2.08658 2.09774 2.08657 2.67342 2.05084 2.70146 2.06770 2.08270 2.08724 2.08725 1.91104 1.87163 2.15828 2.26553 1.85732 1.82259 1.94399 2.06798 2.14803 2.03469 2.10045 1.92177 1.84058 1.91596 2.02929 1.84578 1.90992 1.91048 1.90120 1.85131 1.80781 1.97455 2.01720 1.82052 1.90609 1.93669 1.93304 1.97627 1.89017 1.84233 1.86973 1.85128 2.00491 1.97028 1.91450 1.92831 1.94870 1.84230 1.91419 1.92580 1.90342 2.23142 1.83675 2.21494 1.96808 2.12847 2.18663 1.94000 2.31144 2.03175 2.08984 2.06970 2.12365 2.23798 2.02682 2.01838 1.89952 1.93718 1.93766 1.90708 1.90695 1.87507 -2.49588 -0.29369 1.76211 -0.07451 2.06988 -2.16932 -0.89737 1.23793 -2.97929 -2.08722 2.10477 -0.01840 0.97586 -1.11534 3.04468 -0.06710 3.08656 3.13735 0.00783 -3.07839 0.06166 -0.00491 3.13514 -0.00030 -3.14029 0.00552 -3.13772 -3.13370 -0.00667 0.00521 -3.13855 3.14063 -0.00065 -0.00187 -3.14131 0.00407 -3.13784 3.13898 -0.00293 3.13588 1.03649 -1.04779 0.00121 -2.09817 2.10073 -1.47901 0.54666 2.74378 0.65546 2.68112 -1.40495 2.74432 -1.51321 0.68391 1.44584 -2.77027 -0.68788 -0.58637 1.48070 -2.72009 -2.75602 -0.68895 1.39344 0.41490 -1.64069 2.42958 -1.63367 2.59393 0.38101 2.52240 0.46681 -1.74611 0.98400 -1.17140 3.01464 3.02404 0.86864 -1.22850 -1.01799 3.10980 1.01265 -0.00848 3.13448 -3.13815 0.00480 -3.14052 0.00138 -0.00065 3.14126 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000106 0.000021 0.009366 0.001826 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.801593e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 8 9 9 10 10 11 11 11 12 12 13 13 14 15 16 18 19 19 19 10 9 12 13 28 9 14 15 15 16 14 18 17 18 17 19 30 10 20 11 21 12 22 23 13 24 25 26 16 27 17 29 31 32 33 1.4706 1.4801 1.5051 1.4619 0.9932 1.4496 1.4061 1.4106 1.3434 1.4103 1.3635 1.3682 1.3785 1.3683 1.367 1.4669 1.0209 1.5462 1.1092 1.5324 1.1017 1.5494 1.1044 1.1027 1.5364 1.1042 1.1101 1.1041 1.4148 1.0852 1.4295 1.0942 1.1022 1.1045 1.1045 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 13 9 9 14 15 14 17 17 17 19 2 2 2 4 4 10 1 1 1 9 9 11 10 10 10 12 12 22 2 2 2 11 11 13 3 3 3 12 12 25 4 4 6 4 4 5 5 5 14 7 7 8 6 6 7 8 8 8 31 31 32 2 3 4 4 4 5 6 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 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 12 28 14 15 15 16 18 18 19 30 30 4 10 20 10 20 20 9 11 21 11 21 21 12 22 23 22 23 23 11 13 24 13 24 24 12 25 26 25 26 26 6 16 16 5 27 27 14 17 17 8 16 16 7 29 29 31 32 33 32 33 33 109.4859 107.247 123.6751 129.7901 106.4197 104.4286 111.3879 118.4879 123.074 116.5683 120.3566 110.1078 105.4565 109.7775 116.288 105.7497 109.4192 109.4736 108.9204 106.0734 103.5663 113.144 115.5781 104.3028 109.2176 110.9713 110.7504 113.2296 108.2979 105.5652 107.1235 106.0857 114.8733 112.8687 109.6956 110.4935 111.6618 105.5592 109.6728 110.3279 109.0499 127.8558 105.2351 126.905 112.761 121.9611 125.2778 111.1533 132.4421 116.4045 119.7406 118.5916 121.6678 128.2222 116.1295 115.6483 108.8433 111.0056 111.029 109.2499 109.2429 107.4356 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 12 12 12 9 9 9 28 28 28 14 14 14 15 15 15 9 9 15 15 9 9 14 14 16 16 15 15 18 18 14 14 18 18 17 17 19 19 30 30 17 17 17 30 30 30 2 2 2 4 4 4 20 20 20 1 1 1 9 9 9 21 21 21 10 10 10 22 22 22 23 23 23 2 2 2 11 11 11 24 24 24 4 4 6 6 5 5 14 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 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 12 12 12 12 12 14 14 14 14 16 16 16 9 9 9 12 12 12 13 13 13 9 9 9 9 9 9 14 14 14 14 15 15 15 15 15 15 16 16 14 14 18 18 17 17 18 18 17 17 17 17 19 19 19 19 19 19 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 4 10 20 11 13 24 12 25 26 2 10 20 2 10 20 6 16 6 16 5 27 5 27 4 27 14 17 4 16 7 29 8 16 6 29 7 16 7 16 31 32 33 31 32 33 1 11 21 1 11 21 1 11 21 12 22 23 12 22 23 12 22 23 2 13 24 2 13 24 2 13 24 3 25 26 3 25 26 3 25 26 5 17 5 17 7 8 7 -143.1674 -16.9708 100.8042 -4.1304 118.737 -124.1422 -51.388 70.9661 -170.6654 -119.5901 120.5827 -1.0589 55.9608 -63.8664 174.492 -3.8068 176.8904 179.7559 0.4531 -176.4245 3.4794 -0.2834 179.6204 -0.0189 -179.919 0.3211 -179.7943 -179.5234 -0.3647 0.238 -179.7514 179.9315 -0.0568 -0.0434 -180.0539 0.2372 -179.7748 179.8391 -0.173 179.6841 59.406 -60.032 0.0968 -120.1813 120.3807 -84.6376 31.4105 157.2947 37.6669 153.715 -80.4009 157.3463 -86.6056 39.2786 82.8445 -158.7259 -39.4064 -33.5943 84.8353 -155.8453 -157.9101 -39.4805 79.839 23.6902 -94.0869 139.1353 -93.6867 148.5362 21.7583 144.4447 26.6676 -100.1102 56.3631 -67.1493 172.7122 173.2561 49.7437 -70.3948 -58.3596 178.1279 57.9894 -0.4916 179.6035 -179.8031 0.292 -179.9329 0.079 -0.0531 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 253.14840319999985 AuxInfo=1/0/N:19,11,13,18,15,12,10,16,17,14,9,1,8,7,6,5,4,3,2/CRV:4.3,5.3,8.3,9.3,10.3,14.2,15.2,16.2/rA:33FOONN2N2N2NCCCCCC3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;;;s2s4;s1s9;s10;s2s11;s3s12;s4s6;s4s5;s5s14;s7s8s16;s6s7;s8;s9;s10;s11;s11;s12;s13;s13;s15;s3;s18;s8;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.961093 0.000000 4.294722 2.793075 0.000000 2.754725 2.377818 4.712507 0.000000 4.121455 4.130769 5.664926 2.235094 0.000000 4.407156 4.327412 6.988486 2.430319 3.567879 0.000000 6.113116 6.277282 8.665014 4.024587 3.698828 2.440457 0.000000 6.613214 6.855584 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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 1.13091 0.86139 1.01903 0.91668 1.42125 1.28146 1.24929 0.48941 0.40461 0.39320 1.13230 0.85938 0.94002 0.90888 0.96279 1.22435 1.25926 0.15654 0.41197 0.41402 1.13226 0.85956 0.94274 0.88855 1.12393 1.17970 1.16974 0.34069 0.40804 0.37625 1.15912 0.83098 0.83235 0.67143 0.98458 1.00636 1.13911 0.06358 0.05158 0.39748 1.15970 0.83035 0.88155 0.74546 0.94439 1.10650 0.89875 -0.05826 0.25000 0.29038 1.15969 0.83036 0.88454 0.72100 1.01464 1.03626 0.90534 0.03434 0.14075 0.29730 1.15966 0.83041 0.88178 0.71837 1.14455 0.92394 0.89470 0.25996 -0.07578 0.29373 1.15907 0.83127 0.81785 0.70488 0.95631 0.98625 1.18484 0.07031 0.18776 0.46245 1.17437 0.81406 0.75385 0.54713 0.77598 0.86580 0.92742 -0.02960 0.13616 0.13492 1.17438 0.81401 0.76563 0.49219 0.93618 0.84942 0.78646 0.06726 0.11336 0.04984 1.17418 0.81416 0.72618 0.63626 0.88066 0.91299 0.92514 0.10987 0.14950 0.21925 1.17438 0.81402 0.74914 0.51823 0.76714 0.90259 0.91203 0.01055 0.05477 0.16650 1.17433 0.81418 0.74762 0.58770 0.97279 0.80529 0.84806 0.25106 0.08379 0.08144 1.17418 0.81399 0.77034 0.22061 0.85404 0.93297 0.85806 -0.01038 0.06534 0.20311 1.17433 0.81412 0.78038 0.42276 0.94684 0.83525 0.81818 0.11996 0.12290 0.19293 1.17409 0.81388 0.75642 0.32602 0.94031 0.87288 0.88382 -0.04114 0.15553 0.23247 1.17436 0.81402 0.77540 0.25855 0.91426 0.86765 0.78938 0.11467 -0.04793 0.16942 1.17441 0.81420 0.78204 0.46440 0.86377 0.94923 0.76687 0.21234 0.17136 0.20803 1.17419 0.81443 0.73601 0.67459 0.78200 0.96383 0.97060 0.07976 0.19296 0.23130 0.51629 0.20170 0.51848 0.22402 0.51417 0.23806 0.51086 0.22378 0.52005 0.21886 0.51939 0.26030 0.51964 0.25638 0.51436 0.21145 0.49310 0.15216 0.52120 0.23203 0.49298 0.17312 0.51558 0.27289 0.51376 0.23914 0.51379 0.23941 0.9298 1.6830 0.9834 2.1597 -102.2886 -110.2653 -114.8350 23.3015 2.4736 -0.4796 6.8410 -1.1357 -5.7054 23.3015 2.4736 -0.4796 -75.7730 14.5608 -4.4113 -20.3940 22.4275 40.9610 -4.7669 3.2303 5.1706 -4.0131 -6206.3855 -1098.8450 -398.9107 601.5402 102.5530 61.2647 5.7111 1.9523 10.7623 -1265.1416 -1148.1590 -241.8929 -73.9226 10.5749 -3.4392 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 0 253.14840319999985 AuxInfo=1/0/N:19,11,13,18,15,12,10,16,17,14,9,1,8,7,6,5,4,3,2/CRV:4.3,5.3,8.3,9.3,10.3,14.2,15.2,16.2/rA:33FOONN2N2N2NCCCCCC3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;;;s2s4;s1s9;s10;s2s11;s3s12;s4s6;s4s5;s5s14;s7s8s16;s6s7;s8;s9;s10;s11;s11;s12;s13;s13;s15;s3;s18;s8;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.081804 0.000000 4.413987 2.822943 0.000000 2.816578 2.401537 4.725370 0.000000 4.119668 4.281720 5.787300 2.293614 0.000000 4.923391 4.108364 6.781855 2.487828 3.648039 0.000000 6.629705 6.122863 8.471570 4.103472 3.783551 2.461842 0.000000 6.925142 6.837594 8.632298 4.682792 3.101332 4.242267 2.374598 0.000000 2.463690 1.480133 4.152295 1.449595 3.701051 3.050305 5.184081 6.078941 0.000000 1.470636 2.408634 4.457276 2.545103 4.518214 4.178766 6.272588 7.057246 1.546237 0.000000 2.443832 2.432587 3.868311 3.724299 5.744465 5.292132 7.535483 8.387622 2.418788 1.532354 0.000000 3.064435 1.505100 2.463821 3.620938 5.487929 5.373851 7.509515 8.214153 2.437696 2.433483 1.549400 0.000000 3.276502 2.446979 1.461875 4.287077 5.654485 6.423486 8.309814 8.613691 3.475856 3.327066 2.600742 1.536435 0.000000 4.062294 3.521981 5.956623 1.406067 2.330381 1.363519 2.718984 3.690004 2.517673 3.665155 4.893877 4.848177 5.636125 0.000000 2.921552 3.099440 4.649704 1.410590 1.343370 3.589004 4.526825 4.350650 2.590042 3.316208 4.451155 4.190602 4.363606 2.255676 0.000000 4.663169 4.462092 6.481706 2.241466 1.410306 2.485487 2.414539 2.442121 3.643094 4.663665 5.952714 5.804158 6.307172 1.414796 2.176639 0.000000 6.014180 5.746407 7.816462 3.579130 2.598743 2.875579 1.378541 1.366995 4.897026 5.940004 7.250546 7.133167 7.704751 2.417421 3.590677 1.429503 0.000000 6.117472 5.392674 7.970177 3.620967 4.103180 1.368176 1.368291 3.612521 4.389868 5.490003 6.653756 6.712736 7.707021 2.256487 4.449690 2.715796 2.360502 0.000000 8.322142 8.170563 10.026727 6.035210 4.568074 5.172776 2.851537 1.466861 7.383778 8.383613 9.724517 9.575709 10.038654 4.907680 5.805249 3.807449 2.491768 4.219777 0.000000 3.388106 2.128895 4.941528 2.050502 4.309505 2.522887 4.909040 6.220092 1.109210 2.182123 2.881308 3.035766 4.322352 2.532476 3.414485 3.886402 4.925048 3.884752 7.397834 0.000000 2.067281 3.370802 5.552880 3.024440 4.934693 4.117779 6.200267 7.164073 2.223432 1.101691 2.240434 3.423780 4.388670 3.834694 3.904037 4.880683 6.015146 5.352704 8.405171 2.448103 0.000000 3.370009 2.976325 4.634179 4.271848 6.454328 5.360091 7.740632 8.871252 2.857614 2.163805 1.104449 2.198413 3.486824 5.241187 5.225568 6.451750 7.648004 6.709587 10.134935 2.897780 2.469718 0.000000 2.561369 3.350091 4.143300 4.538020 6.363075 6.256821 8.425789 9.128790 3.374419 2.184861 1.102716 2.228090 2.713906 5.771783 5.051852 6.724256 8.057142 7.602024 10.496035 3.929349 2.731203 1.789001 0.000000 4.137760 2.098922 2.705644 4.416464 6.346266 5.844485 8.056094 8.926443 3.169599 3.328747 2.224761 1.104177 2.173328 5.503809 5.103004 6.543060 7.801495 7.165914 10.238743 3.471659 4.196338 2.401241 2.872023 0.000000 2.557769 2.744429 2.137168 3.962200 5.060500 6.305438 8.027121 8.118911 3.410833 3.076041 2.780762 2.177465 1.110108 5.361810 3.780563 5.871536 7.298090 7.546341 9.572448 4.417507 4.109652 3.837733 2.744948 3.091023 0.000000 3.924084 3.417595 2.054785 5.311673 6.708941 7.396388 9.360091 9.693179 4.388856 3.983428 2.947020 2.181385 1.104147 6.666914 5.407152 7.375109 8.777913 8.708248 11.122505 5.158602 4.953292 3.711819 2.714864 2.503106 1.803222 0.000000 2.560185 3.099294 4.022215 2.188196 2.160182 4.582084 5.607686 5.261053 2.919809 3.309693 4.235008 3.889834 3.708186 3.290400 1.085246 3.234211 4.624608 5.516555 6.727522 3.933371 4.062259 5.165723 4.650831 4.876594 2.965973 4.699160 0.000000 4.322655 2.341885 0.993170 4.063579 5.032991 6.040463 7.613931 7.764297 3.679830 4.301098 3.992476 2.555539 1.996099 5.196533 3.982799 5.668649 6.958836 7.165050 9.134091 4.445420 5.387783 4.735411 4.477671 2.868797 2.453132 2.869672 3.499785 0.000000 6.941253 6.100799 8.757957 4.547904 5.196443 2.094677 2.089372 4.462067 5.108231 6.163469 7.238216 7.360752 8.476090 3.252859 5.490168 3.809604 3.328397 1.094164 4.802090 4.415151 5.921324 7.139758 8.213355 7.705149 8.396664 9.438399 6.541533 7.970461 0.000000 6.730298 6.820070 8.339916 4.717087 2.746388 4.800821 3.277185 1.020939 6.160971 7.060468 8.374000 8.142683 8.361884 3.986722 4.083275 2.591939 2.039463 4.398433 2.169720 6.476990 7.260707 8.971180 9.036467 8.917769 7.785791 9.429818 4.851270 7.500181 5.332921 0.000000 8.930241 8.903515 10.555834 6.779878 5.042942 6.174108 3.926948 2.100180 8.178941 9.134618 10.481490 10.290097 10.622796 5.769736 6.354144 4.541004 3.374724 5.291769 1.102155 8.292712 9.199663 10.966508 11.201356 10.992693 10.095391 11.703375 7.179717 9.671193 5.902787 2.344411 0.000000 8.819347 8.289402 10.169088 6.322820 5.063094 5.211269 2.850307 2.129139 7.598630 8.738596 9.997060 9.748294 10.281241 5.120915 6.228426 4.174517 2.824691 4.150519 1.104536 7.509149 8.799188 10.340195 10.843567 10.311094 9.922922 11.377685 7.185969 9.235178 4.588891 2.900203 1.799293 0.000000 8.501114 8.561830 10.605851 6.326600 5.067619 5.216944 2.855599 2.129421 7.618170 8.511304 9.910299 9.924087 10.484879 5.127588 6.232311 4.179525 2.828990 4.156339 1.104526 7.546376 8.388731 10.253709 10.668301 10.601389 9.999488 11.547808 7.189880 9.743748 4.594948 2.901399 1.799206 1.780752 0.000000 0.9006466 0.1846477 0.1742847 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= 211 211 211 211 211 MxSgAt= 33 MxSgA2= 33. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 52444 LenC2= 8824 LenP2D= 28726. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 1.59D-03 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 211 211 211 211 211 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -950.183364136748 -950.200959696376 -0.017595559628 -950.378387145970 -0.177427449594 -950.383850717658 -0.005463571687 -950.415784082171 -0.031933364513 -950.418855476524 -0.003071394354 -950.419094702407 -0.000239225883 -950.419123273277 -0.000028570869 -950.419125640449 -0.000002367172 -950.419211840374 -0.000086199925 -950.419212102528 -0.000000262155 -950.419212095288 0.000000007240 -950.419212271220 -0.000000175933 -950.419212278524 -0.000000007303 -950.419212279059 -0.000000000535 -950.419212279177 -0.000000000118 -950.419212279208 -0.000000000031 -950.419212279 17 9.477288051810e+02 -5.209185003522e+03 1.818158326767e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290340116. IVT= 164240 IEndB= 164240 NGot= 4160749568 MDV= 3875661073 LenX= 3875661073 LenY= 3875613108 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.65821533e-01 6.62136161e-01 3.86907229e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 9 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.010256017 -0.049013999 0.054954791 -0.014369415 -0.019034682 -0.012922098 0.022884445 -0.022926861 -0.014778240 0.033239681 0.007264866 -0.004251722 -0.014390655 -0.035069654 0.007738012 0.003549453 0.015954644 -0.003138479 -0.012597510 0.004395255 -0.000253169 0.031438165 0.019657103 -0.005589719 -0.024307734 0.009196552 -0.014187859 0.005538310 0.043014602 -0.025683963 0.009107670 0.013175286 -0.008237988 0.030422867 0.003099128 0.010584400 -0.003014607 0.005883605 0.006636868 0.008631597 0.017536717 -0.005207176 0.022747379 -0.019116201 0.005512271 -0.004098838 -0.007662969 0.001980499 -0.042591583 -0.034760221 0.009385856 -0.007616031 0.016543610 -0.003565974 -0.013749082 0.001421285 0.000262588 -0.006894004 0.009269294 0.001306695 -0.004713446 0.006799482 -0.001679885 0.001292242 0.006083402 -0.000295147 0.000939445 0.000374533 0.005309519 0.004763111 -0.002085763 -0.004748667 -0.006369057 0.006366442 0.012560163 0.006473217 0.000422503 -0.000253283 0.002239903 -0.001290002 -0.000262321 -0.013381798 -0.004170371 -0.009396234 -0.003169825 0.006288597 -0.001310220 0.007243847 -0.003179362 0.000354044 -0.001340539 -0.005805457 0.001314466 -0.003978641 0.004876720 -0.004746163 -0.003672553 0.006491915 0.002608135 0.054954791 0.015295592 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -950.447221315803 -950.447241678209 -0.000020362406 -950.447241120536 0.000000557672 -950.447242010956 -0.000000890419 -950.447242025971 -0.000000015015 -950.447242044687 -0.000000018716 -950.447242045073 -0.000000000386 -950.447242045129 -0.000000000055 -950.447242045124 0.000000000005 -950.447242045 9 9.462355168717e+02 -5.150838579605e+03 1.790178938007e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290340116. IVT= 164240 IEndB= 164240 NGot= 4160749568 MDV= 3875661073 LenX= 3875661073 LenY= 3875613108 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -24.274028 -18.792960 -18.758302 -14.075240 -14.033819 -14.009602 -14.005395 -13.996523 -10.021032 -10.013867 -9.992039 -9.978792 -9.975525 -9.974114 -9.963072 -9.951728 -9.940893 -9.939473 -9.931126 -1.094181 -0.980327 -0.953771 -0.925838 -0.906052 -0.871187 -0.835557 -0.798216 -0.754125 -0.717563 -0.708574 -0.653744 -0.637918 -0.603698 -0.593974 -0.587763 -0.560576 -0.541280 -0.518237 -0.501783 -0.484983 -0.471878 -0.465345 -0.456839 -0.449176 -0.429082 -0.418291 -0.413444 -0.407390 -0.403685 -0.397614 -0.390155 -0.386233 -0.381626 -0.377773 -0.357228 -0.352551 -0.345326 -0.327770 -0.316736 -0.312903 -0.303325 -0.279625 -0.266113 -0.256199 -0.246734 -0.237653 -0.232687 -0.217322 -0.204791 -0.194105 -0.064365 -0.039303 -0.019354 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2.871463 2.957206 2.861271 2.778181 2.923897 3.050853 3.451492 3.781228 3.748960 3.883042 3.941164 4.187577 4.740007 5.342373 6.223349 57.408047 57.413817 57.400806 57.409811 57.398232 57.395121 57.391802 57.397408 57.397091 57.373476 57.395628 80.073453 80.070602 80.069916 80.070528 80.069231 105.851611 105.843522 135.440021 9.462355168717D+02 PT2348.400S Wed Jun 7 23:22:32 2017 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 F O O N N N N N C C C C C C C C C C C H H H H H H H H H H H H H H -0.167243 -0.269509 -0.421462 -0.136581 -0.048825 -0.024235 -0.031305 -0.360982 -0.100101 -0.048712 -0.548193 -0.069340 -0.366245 0.117747 -0.227649 -0.114299 0.170204 -0.406657 -0.619673 0.282013 0.257503 0.247771 0.265360 0.261089 0.220307 0.223982 0.274187 0.354739 0.246772 0.333899 0.211531 0.247098 0.246809 0.00000 -14.00960 -14.00539 -13.99652 -10.02103 -10.01387 -9.99204 -9.97879 -9.97553 -9.97411 -9.96307 -9.95173 -9.94089 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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 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 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 1 F 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 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 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13100 0.86136 1.02145 0.93289 1.41443 1.23050 1.26423 0.50579 0.41850 0.44088 1.13244 0.85928 0.94763 0.92395 0.94754 1.23585 1.21140 0.19009 0.43720 0.40404 1.13236 0.85949 0.94782 0.90403 1.09361 1.19848 1.14416 0.31612 0.45370 0.38801 1.15919 0.83099 0.83031 0.69568 0.97306 1.00990 1.11333 0.07722 0.12143 0.36060 1.15983 0.83026 0.88769 0.78238 0.92903 1.06327 0.90840 -0.02736 0.27247 0.28439 1.15974 0.83035 0.88489 0.73625 1.00495 1.01551 0.91331 0.06025 0.18621 0.26591 1.15971 0.83038 0.88202 0.73748 1.13318 0.90618 0.90181 0.26787 -0.01755 0.26180 1.15908 0.83124 0.81911 0.71166 0.95697 1.01590 1.15230 0.08367 0.21620 0.41402 1.17443 0.81408 0.74931 0.57402 0.80078 0.88311 0.85943 -0.03393 0.15334 0.10010 1.17458 0.81396 0.76400 0.55052 0.91447 0.77969 0.79824 0.06173 0.10916 0.08868 1.17424 0.81421 0.72611 0.64875 0.87610 0.91414 0.90037 0.12152 0.16645 0.16848 1.17450 0.81401 0.75050 0.54767 0.71485 0.89930 0.91795 0.02324 0.05623 0.16363 1.17440 0.81421 0.74557 0.60245 0.95837 0.80200 0.83099 0.21782 0.08183 0.10148 1.17427 0.81405 0.76844 0.25204 0.84048 0.90916 0.84707 -0.01912 0.08179 0.17383 1.17443 0.81416 0.78335 0.43138 0.93381 0.81153 0.81333 0.10210 0.13144 0.18696 1.17419 0.81397 0.75123 0.38685 0.91759 0.85852 0.86944 -0.03987 0.15151 0.22233 1.17439 0.81405 0.77603 0.26380 0.90578 0.85422 0.79852 0.09956 -0.01898 0.14813 1.17447 0.81423 0.78225 0.47219 0.85080 0.91377 0.78928 0.20438 0.16852 0.20341 1.17425 0.81443 0.73555 0.68549 0.76209 0.96158 0.96265 0.08403 0.19893 0.22225 0.50812 0.22105 0.51361 0.23543 0.50927 0.24462 0.50631 0.23348 0.51575 0.23094 0.51193 0.27585 0.51448 0.26904 0.51040 0.20708 0.48118 0.16067 0.51585 0.24152 0.48928 0.17287 0.51230 0.27751 0.50884 0.24046 0.50895 0.24112 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 F O O N N N N N C C C C C C C C C C C H H H H H H H H H H H H H H -0.221034 -0.289433 -0.437782 -0.171713 -0.090372 -0.057377 -0.062869 -0.360158 -0.074663 -0.055020 -0.510359 -0.061885 -0.329126 0.157993 -0.182490 -0.105753 0.184497 -0.373295 -0.601245 0.270822 0.250962 0.246111 0.260202 0.253315 0.212218 0.216488 0.282517 0.358155 0.242629 0.337849 0.210193 0.250692 0.249929 0.00000 2.11600488e-01 8.41654072e-01 6.79002957e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5378 2.1393 1.7259 2.8008 -95.1589 -110.1014 -117.6002 24.3015 3.6712 -0.0461 12.4613 -2.4813 -9.9800 24.3015 3.6712 -0.0461 -66.1728 23.7570 -15.6419 -21.4699 19.7170 45.6491 -12.0656 7.6310 6.9079 -8.0953 -6023.4839 -1046.5278 -571.8444 526.4639 63.8268 39.6638 14.4830 -24.6890 37.7669 -1261.7552 -1246.0145 -254.9562 -93.0079 32.7619 -3.4742 0 -950.447242 4.586E-9 4.771E-5 9.2646737,-1.8447699,-7.4199038,18.0675823,2.7294809,-0.0342639 C01 [X(C11H14F1N5O2)] 0.2116005 0.8416541 0.679003 @ -0.000015074 -0.000062021 0.000054928 -0.000051450 0.000041691 -0.000106798 -0.000017163 -0.000071536 -0.000087051 0.000061829 -0.000049455 0.000047661 0.000044795 -0.000023617 -0.000006624 0.000007605 0.000044729 0.000023458 -0.000011491 0.000065686 0.000017017 0.000092057 -0.000007252 0.000000979 -0.000046113 0.000001934 0.000007980 0.000042485 0.000095469 -0.000069108 -0.000037222 -0.000057197 -0.000053162 0.000135822 0.000006014 0.000095456 0.000024213 0.000129257 0.000111324 -0.000069227 -0.000075463 0.000049886 -0.000048044 0.000052805 0.000003793 -0.000009560 0.000110371 -0.000050959 0.000034633 -0.000064562 0.000033220 -0.000006918 -0.000076128 -0.000109159 -0.000115962 0.000001604 -0.000006263 -0.000017571 -0.000036363 -0.000006581 -0.000003327 -0.000008034 -0.000004049 -0.000000091 -0.000006247 0.000008997 0.000011693 0.000009986 0.000000634 -0.000019676 -0.000031814 -0.000005020 -0.000004666 0.000003424 -0.000038072 0.000000880 -0.000010742 0.000008791 0.000002741 -0.000005299 0.000002068 -0.000011001 -0.000000487 0.000011899 -0.000004631 0.000018581 0.000038762 -0.000021781 0.000003612 0.000009356 0.000019339 0.000003225 0.000000739 0.000018990 0.000001954 0.000015424 0.000013886 -0.000004126 0.000000476 253.14840319999985 AuxInfo=1/0/N:19,11,13,18,15,12,10,16,17,14,9,1,8,7,6,5,4,3,2/CRV:4.3,5.3,8.3,9.3,10.3,14.2,15.2,16.2/rA:33FOONN2N2N2NCCCCCC3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;;;s2s4;s1s9;s10;s2s11;s3s12;s4s6;s4s5;s5s14;s7s8s16;s6s7;s8;s9;s10;s11;s11;s12;s13;s13;s15;s3;s18;s8;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2124 CBGUSER 000072213 EM64L-G09RevD.01 7-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C11H14FN5O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 253.14840319999985 0 1 AuxInfo=1/0/N:19,11,13,18,15,12,10,16,17,14,9,1,8,7,6,5,4,3,2/CRV:4.3,5.3,8.3,9.3,10.3,14.2,15.2,16.2/rA:33FOONN2N2N2NCCCCCC3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;;;s2s4;s1s9;s10;s2s11;s3s12;s4s6;s4s5;s5s14;s7s8s16;s6s7;s8;s9;s10;s11;s11;s12;s13;s13;s15;s3;s18;s8;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18802.inp" -scrdir="/scratch/" chk=000072213-Freq.chk nprocshared=8 mem=31GB #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 000072213 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 19 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000208 0.000064 0.151442 0.030108 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.693121e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1463.9769077885 218 512 218 70 70 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 253.14840319999985 AuxInfo=1/0/N:19,11,13,18,15,12,10,16,17,14,9,1,8,7,6,5,4,3,2/CRV:4.3,5.3,8.3,9.3,10.3,14.2,15.2,16.2/rA:33FOONN2N2N2NCCCCCC3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;;;s2s4;s1s9;s10;s2s11;s3s12;s4s6;s4s5;s5s14;s7s8s16;s6s7;s8;s9;s10;s11;s11;s12;s13;s13;s15;s3;s18;s8;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.081804 0.000000 4.413987 2.822943 0.000000 2.816578 2.401536 4.725370 0.000000 4.119668 4.281719 5.787300 2.293614 0.000000 4.923390 4.108363 6.781854 2.487828 3.648039 0.000000 6.629705 6.122862 8.471569 4.103472 3.783551 2.461842 0.000000 6.925142 6.837594 8.632298 4.682792 3.101333 4.242268 2.374598 0.000000 2.463691 1.480132 4.152295 1.449596 3.701051 3.050304 5.184081 6.078941 0.000000 1.470635 2.408633 4.457276 2.545103 4.518213 4.178765 6.272588 7.057245 1.546238 0.000000 2.443832 2.432587 3.868311 3.724299 5.744465 5.292132 7.535483 8.387622 2.418788 1.532354 0.000000 3.064436 1.505100 2.463821 3.620938 5.487929 5.373851 7.509515 8.214154 2.437696 2.433483 1.549400 0.000000 3.276502 2.446978 1.461875 4.287076 5.654484 6.423485 8.309814 8.613691 3.475855 3.327065 2.600741 1.536435 0.000000 4.062293 3.521980 5.956622 1.406067 2.330381 1.363519 2.718985 3.690005 2.517673 3.665154 4.893877 4.848176 5.636124 0.000000 2.921552 3.099440 4.649705 1.410590 1.343370 3.589003 4.526825 4.350650 2.590043 3.316208 4.451156 4.190603 4.363606 2.255676 0.000000 4.663168 4.462091 6.481706 2.241466 1.410306 2.485488 2.414540 2.442122 3.643094 4.663664 5.952714 5.804158 6.307172 1.414797 2.176638 0.000000 6.014180 5.746407 7.816462 3.579131 2.598744 2.875580 1.378541 1.366995 4.897026 5.940004 7.250547 7.133168 7.704751 2.417422 3.590677 1.429504 0.000000 6.117471 5.392673 7.970176 3.620967 4.103180 1.368176 1.368291 3.612521 4.389868 5.490003 6.653756 6.712735 7.707020 2.256487 4.449690 2.715796 2.360502 0.000000 8.322142 8.170563 10.026727 6.035210 4.568074 5.172777 2.851538 1.466861 7.383778 8.383613 9.724518 9.575710 10.038654 4.907680 5.805249 3.807450 2.491768 4.219777 0.000000 3.388107 2.128895 4.941528 2.050502 4.309505 2.522887 4.909039 6.220092 1.109210 2.182124 2.881308 3.035767 4.322352 2.532476 3.414485 3.886402 4.925048 3.884752 7.397834 0.000000 2.067281 3.370801 5.552879 3.024441 4.934693 4.117779 6.200267 7.164073 2.223433 1.101691 2.240434 3.423780 4.388670 3.834694 3.904037 4.880683 6.015146 5.352704 8.405171 2.448103 0.000000 3.370009 2.976325 4.634179 4.271848 6.454328 5.360091 7.740633 8.871252 2.857615 2.163805 1.104449 2.198413 3.486824 5.241187 5.225568 6.451750 7.648005 6.709587 10.134935 2.897781 2.469718 0.000000 2.561369 3.350090 4.143299 4.538020 6.363075 6.256820 8.425789 9.128789 3.374418 2.184860 1.102716 2.228089 2.713905 5.771783 5.051852 6.724255 8.057141 7.602023 10.496035 3.929349 2.731203 1.789001 0.000000 4.137760 2.098922 2.705643 4.416465 6.346266 5.844485 8.056094 8.926443 3.169599 3.328747 2.224761 1.104176 2.173328 5.503809 5.103005 6.543060 7.801496 7.165914 10.238743 3.471660 4.196338 2.401241 2.872022 0.000000 2.557770 2.744430 2.137168 3.962200 5.060500 6.305438 8.027122 8.118911 3.410834 3.076041 2.780762 2.177466 1.110108 5.361810 3.780563 5.871536 7.298090 7.546341 9.572448 4.417508 4.109653 3.837734 2.744947 3.091024 0.000000 3.924084 3.417595 2.054784 5.311672 6.708941 7.396387 9.360090 9.693179 4.388855 3.983427 2.947020 2.181385 1.104147 6.666913 5.407152 7.375109 8.777913 8.708247 11.122505 5.158602 4.953292 3.711818 2.714863 2.503105 1.803222 0.000000 2.560185 3.099294 4.022215 2.188196 2.160181 4.582084 5.607686 5.261053 2.919809 3.309693 4.235008 3.889835 3.708186 3.290399 1.085246 3.234210 4.624608 5.516555 6.727522 3.933372 4.062259 5.165724 4.650830 4.876595 2.965973 4.699160 0.000000 4.322655 2.341885 0.993170 4.063578 5.032991 6.040462 7.613931 7.764297 3.679829 4.301097 3.992476 2.555539 1.996099 5.196532 3.982800 5.668649 6.958836 7.165049 9.134091 4.445420 5.387783 4.735411 4.477670 2.868797 2.453132 2.869671 3.499786 0.000000 6.941254 6.100800 8.757957 4.547905 5.196443 2.094678 2.089372 4.462067 5.108232 6.163469 7.238217 7.360752 8.476090 3.252860 5.490168 3.809605 3.328397 1.094165 4.802090 4.415151 5.921325 7.139759 8.213355 7.705150 8.396665 9.438399 6.541533 7.970461 0.000000 6.730297 6.820070 8.339915 4.717086 2.746388 4.800821 3.277185 1.020939 6.160971 7.060467 8.374000 8.142683 8.361883 3.986722 4.083274 2.591938 2.039463 4.398432 2.169720 6.476990 7.260706 8.971180 9.036466 8.917769 7.785791 9.429817 4.851270 7.500181 5.332921 0.000000 8.930240 8.903514 10.555833 6.779877 5.042942 6.174108 3.926947 2.100180 8.178941 9.134618 10.481490 10.290097 10.622795 5.769736 6.354143 4.541004 3.374724 5.291768 1.102154 8.292711 9.199663 10.966508 11.201355 10.992693 10.095391 11.703375 7.179716 9.671193 5.902786 2.344411 0.000000 8.819347 8.289402 10.169089 6.322820 5.063095 5.211269 2.850307 2.129139 7.598630 8.738596 9.997060 9.748294 10.281241 5.120916 6.228426 4.174517 2.824691 4.150519 1.104536 7.509149 8.799188 10.340196 10.843567 10.311094 9.922923 11.377685 7.185969 9.235179 4.588890 2.900203 1.799292 0.000000 8.501114 8.561829 10.605851 6.326600 5.067619 5.216944 2.855600 2.129420 7.618171 8.511304 9.910299 9.924087 10.484879 5.127588 6.232310 4.179525 2.828990 4.156339 1.104526 7.546376 8.388731 10.253709 10.668300 10.601389 9.999488 11.547808 7.189880 9.743747 4.594948 2.901399 1.799205 1.780751 0.000000 C11H14FN5O2 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 0 253.14840319999985 AuxInfo=1/0/N:19,11,13,18,15,12,10,16,17,14,9,1,8,7,6,5,4,3,2/CRV:4.3,5.3,8.3,9.3,10.3,14.2,15.2,16.2/rA:33FOONN2N2N2NCCCCCC3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;;;s2s4;s1s9;s10;s2s11;s3s12;s4s6;s4s5;s5s14;s7s8s16;s6s7;s8;s9;s10;s11;s11;s12;s13;s13;s15;s3;s18;s8;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9006466 0.1846477 0.1742847 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 52444 LenC2= 8824 LenP2D= 28726. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 1.59D-03 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 211 211 211 211 211 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -950.228961475376 -950.226221502430 0.002739972947 -950.406956854476 -0.180735352047 -950.414387956816 -0.007431102340 -950.443338259501 -0.028950302684 -950.446866751777 -0.003528492277 -950.447157883205 -0.000291131428 -950.447189475690 -0.000031592484 -950.447192313922 -0.000002838232 -950.447209411903 -0.000017097981 -950.447209864706 -0.000000452804 -950.447209752561 0.000000112145 -950.447210040555 -0.000000287994 -950.447210048264 -0.000000007709 -950.447210048868 -0.000000000604 -950.447210049030 -0.000000000162 -950.447210049023 0.000000000007 -950.447210049060 -0.000000000037 -950.447210049 18 9.462356119800e+02 -5.150838731168e+03 1.790179001351e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=290340476. IVT= 164600 IEndB= 164600 NGot= 4160749568 MDV= 3875660713 LenX= 3875660713 LenY= 3875612748 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 4160749016 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=290185777. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.04D-14 1.00D-09 XBig12= 4.26D+02 1.50D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.04D-14 1.00D-09 XBig12= 1.95D+02 2.93D+00. 99 vectors produced by pass 2 Test12= 1.04D-14 1.00D-09 XBig12= 6.66D-01 7.62D-02. 99 vectors produced by pass 3 Test12= 1.04D-14 1.00D-09 XBig12= 4.01D-04 1.52D-03. 78 vectors produced by pass 4 Test12= 1.04D-14 1.00D-09 XBig12= 7.56D-08 2.91D-05. 13 vectors produced by pass 5 Test12= 1.04D-14 1.00D-09 XBig12= 6.96D-12 1.79D-07. 2 vectors produced by pass 6 Test12= 1.04D-14 1.00D-09 XBig12= 1.15D-15 2.24D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 489 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 162.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 235.238 5.545 149.752 4.935 -12.925 101.104 390.336 19.367 304.356 10.230 -46.234 173.597 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1645.500S Wed Jun 7 23:26:35 2017 -24.27401 -18.79294 -18.75830 -14.07523 -14.03382 -14.00960 -14.00540 -13.99653 -10.02102 -10.01386 -9.99205 -9.97880 -9.97552 -9.97411 -9.96308 -9.95173 -9.94089 -9.93948 -9.93113 -1.09418 -0.98032 -0.95377 -0.92584 -0.90606 -0.87119 -0.83556 -0.79822 -0.75412 -0.71756 -0.70858 -0.65375 -0.63792 -0.60370 -0.59397 -0.58776 -0.56057 -0.54128 -0.51823 -0.50178 -0.48499 -0.47188 -0.46535 -0.45684 -0.44917 -0.42908 -0.41829 -0.41345 -0.40739 -0.40368 -0.39761 -0.39016 -0.38623 -0.38163 -0.37777 -0.35723 -0.35255 -0.34533 -0.32776 -0.31673 -0.31290 -0.30332 -0.27962 -0.26612 -0.25620 -0.24673 -0.23765 -0.23269 -0.21732 -0.20480 -0.19411 -0.06437 -0.03931 -0.01935 -0.00303 0.02591 0.05229 0.05455 0.06190 0.08817 0.08899 0.09272 0.09793 0.09998 0.10629 0.11387 0.11759 0.12424 0.12864 0.13146 0.14046 0.14412 0.15763 0.16855 0.17645 0.17895 0.17998 0.18178 0.18957 0.20398 0.21428 0.21681 0.22489 0.22949 0.23869 0.24434 0.24654 0.25403 0.27137 0.27896 0.28210 0.29269 0.29727 0.30363 0.30499 0.31111 0.31847 0.32383 0.32491 0.33208 0.34407 0.35310 0.35795 0.36250 0.37288 0.38353 0.38739 0.39554 0.40433 0.40857 0.42042 0.42378 0.44704 0.45164 0.46590 0.46994 0.47312 0.50599 0.51512 0.52478 0.53926 0.55194 0.55969 0.57824 0.59359 0.61373 0.62021 0.63286 0.65522 0.66011 0.67400 0.68780 0.69773 0.71127 0.74719 0.75191 0.76335 0.79174 0.81565 0.83406 0.84476 0.85215 0.86196 0.88116 0.89829 0.91284 0.93348 0.94152 0.94529 0.95266 0.97464 0.99577 1.00714 1.03605 1.04083 1.05374 1.06034 1.07651 1.08922 1.10121 1.11910 1.13424 1.14364 1.15191 1.16529 1.17403 1.19517 1.20573 1.23274 1.25104 1.28210 1.34446 1.36340 1.41423 1.47464 1.50552 1.55576 1.64241 1.77163 1.92163 22.33772 22.40193 22.46098 22.47724 22.49625 22.53376 22.54158 22.58574 22.59163 22.61804 22.72146 31.46574 31.47998 31.51791 31.55307 31.56576 41.48380 41.54095 52.95839 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 F O O N N N N N C C C C C C C C C C C H H H H H H H H H H H H H H -0.221080 -0.289588 -0.437789 -0.171845 -0.090405 -0.057160 -0.062772 -0.360221 -0.074067 -0.055218 -0.510282 -0.062096 -0.329008 0.157725 -0.182418 -0.105567 0.184478 -0.373448 -0.601240 0.270771 0.250967 0.246094 0.260200 0.253347 0.212193 0.216492 0.282471 0.358148 0.242642 0.337861 0.210191 0.250690 0.249933 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 F O O N N N N N C C C C C C C C C C C -0.221080 -0.289588 -0.079641 -0.171845 -0.090405 -0.057160 -0.062772 -0.022360 0.196704 0.195749 -0.003987 0.191250 0.099678 0.157725 0.100053 -0.105567 0.184478 -0.130806 0.109574 0.00000 2.33572305e-01 7.76579042e-01 7.45889899e-01 2.35238456e+02 5.54475191e+00 1.49751985e+02 4.93472468e+00 -1.29254583e+01 1.01103598e+02 -27.7401 -8.6649 -4.3187 -0.0009 -0.0005 -0.0005 2.6553 22.1040 26.1279 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -27.4276 21.7507 25.9427 53.5198 86.2264 109.3038 110.1578 116.6400 172.6465 182.6537 198.1917 221.3639 238.4605 277.2731 299.0379 354.4980 365.3915 372.0023 425.5494 463.2168 475.3280 497.3049 543.9991 566.1023 602.4620 641.3368 643.0751 665.8484 710.9828 712.7167 767.5821 773.8742 784.9639 790.0689 813.6112 821.7938 849.7950 862.5000 929.2390 932.3846 949.4416 969.2662 985.4474 1006.4535 1024.8450 1043.3225 1073.5782 1090.5210 1109.0036 1123.3559 1135.0886 1170.8504 1176.5025 1202.8054 1209.8602 1225.6041 1271.2543 1281.9783 1287.3451 1300.0644 1304.4761 1308.9144 1315.3466 1319.0954 1345.3232 1364.2056 1377.1610 1385.1389 1402.4665 1419.8706 1428.9720 1448.8994 1453.4097 1455.8876 1461.2586 1481.9260 1504.7830 1547.3354 1622.1680 2971.5178 2987.5605 2990.4236 3025.3409 3043.6661 3070.1582 3070.5474 3087.1275 3095.3741 3110.0073 3163.5225 3263.1394 3535.6097 3569.2261 1.0213 6.0319 5.8212 4.8404 4.6504 4.7371 5.5356 3.7621 4.5413 4.0909 8.4826 4.8615 7.3495 5.1929 5.3623 4.6276 2.3196 4.2643 4.6812 3.3209 1.1513 7.9862 1.2455 2.9824 6.9192 7.1510 4.9090 8.3679 4.8528 5.4012 5.3718 3.6844 5.0820 4.7098 3.0189 1.8003 7.4479 3.4654 1.4355 3.2162 2.9617 2.9224 3.6484 2.8706 2.8140 2.2108 2.1275 4.1033 1.9582 1.2836 4.3613 1.1806 2.1121 1.5252 1.6185 1.7621 2.0529 2.1195 1.3192 1.3354 1.3107 3.7840 3.4399 1.7923 1.2322 3.2403 1.9481 1.3044 1.4718 2.2367 1.8346 1.1194 1.5088 1.0407 1.0902 1.6180 1.8532 6.7316 6.2753 1.0655 1.0846 1.0341 1.0642 1.0845 1.1012 1.0986 1.0905 1.1021 1.1013 1.0920 1.0991 1.0654 1.0780 0.0005 0.0017 0.0023 0.0082 0.0204 0.0333 0.0396 0.0302 0.0798 0.0804 0.1963 0.1404 0.2462 0.2352 0.2825 0.3426 0.1825 0.3477 0.4995 0.4198 0.1533 1.1637 0.2172 0.5631 1.4797 1.7330 1.1961 2.1858 1.4453 1.6165 1.8647 1.3001 1.8450 1.7321 1.1774 0.7163 3.1689 1.5189 0.7303 1.6473 1.5730 1.6176 2.0875 1.7132 1.7414 1.4179 1.4447 2.8751 1.4190 0.9543 3.3107 0.9536 1.7225 1.3001 1.3958 1.5595 1.9547 2.0523 1.2881 1.3298 1.3141 3.8197 3.5065 1.8375 1.3140 3.5530 2.1769 1.4745 1.7057 2.6568 2.2071 1.3846 1.8778 1.2997 1.3715 2.0935 2.4724 9.4960 9.7292 5.5433 5.7035 5.4487 5.7388 5.9196 6.1154 6.1029 6.1232 6.2217 6.2759 6.4388 6.8952 7.8467 8.0910 0.0069 0.4700 0.9395 6.8016 7.6473 3.7583 0.9792 2.5148 1.0495 2.8533 0.6686 1.8363 0.3242 1.1585 0.2544 5.8029 1.8479 3.8349 9.5377 16.0422 124.5392 1.8176 98.0281 11.1745 7.2378 12.2484 23.1749 4.2744 9.0842 15.9270 10.3150 25.3741 18.0558 20.7093 15.0538 4.4627 4.8418 73.8178 10.3566 104.1318 7.6540 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