Gaussian 09 GINC-KIMIK2023 CBGUSER 000134311 EM64L-G09RevD.01 13-Jul-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 244.1613999999999 0 1 AuxInfo=1/0/N:13,8,14,15,16,17,10,7,19,9,18,12,11,6,5,4,3,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1,19.1/rA:35O1O1O1NNCCCC3CC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s7;s1s4s6;s2s4s10;s8;s9;s9;s14;s15;s5s16s17;s3s5;s7;s7;s8;s8;s10;s10;s4;s13;s13;s13;s14;s15;s16;s17;s5;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25766.inp" -scrdir="/scratch/" chk=000134311.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000134311 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 16 16 16 14 14 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 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 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 2 2 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 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 1 2 3 4 4 4 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 10 10 10 13 13 13 14 14 15 15 16 16 17 17 19 11 12 19 11 12 26 18 19 34 7 8 9 11 10 20 21 13 22 23 14 15 12 24 25 27 28 29 16 30 17 31 18 32 18 33 35 1.2327 1.2307 1.2231 1.3945 1.3899 1.0165 1.3952 1.3914 1.0177 1.5454 1.5465 1.539 1.5375 1.521 1.0962 1.0962 1.5142 1.0983 1.0966 1.3908 1.3909 1.507 1.0959 1.0949 1.0944 1.0966 1.0923 1.3948 1.0843 1.3949 1.0858 1.3949 1.0871 1.3948 1.0816 1.1035 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 11 11 12 18 18 19 7 7 7 8 8 9 6 6 6 10 10 20 6 6 6 13 13 22 6 6 14 7 7 7 12 12 24 1 1 4 2 2 4 8 8 8 27 27 28 9 9 16 9 9 17 14 14 18 15 15 18 5 5 16 3 3 5 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 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 12 26 26 19 34 34 8 9 11 9 11 11 10 20 21 20 21 21 13 22 23 22 23 23 14 15 15 12 24 25 24 25 25 4 6 6 4 10 10 27 28 29 28 29 29 16 30 30 17 31 31 18 32 32 18 33 33 16 17 17 5 35 35 128.96 115.4855 115.5516 127.9968 115.812 116.1912 108.4219 112.1733 107.5315 108.5361 107.2004 112.7821 111.4013 111.4119 111.8095 105.9815 109.4101 106.5489 111.1798 110.2776 111.8966 109.0326 108.1545 106.1264 119.7255 119.704 120.5705 111.4994 109.3129 111.6766 108.1779 108.3554 107.6833 121.5621 122.4199 115.9569 122.9041 121.3711 115.6841 111.972 108.8027 114.7506 105.5956 108.662 106.5241 119.7155 123.1732 117.1112 119.7135 121.687 118.5991 120.001 119.2509 120.748 120.0019 116.0359 123.9621 119.995 120.0075 119.9975 129.6121 120.8987 109.4892 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D90 D91 D92 D93 D94 12 12 26 26 11 11 26 26 19 19 34 34 18 18 34 34 8 8 8 9 9 9 11 11 11 7 7 7 9 9 9 11 11 11 7 7 8 8 11 11 7 7 8 8 9 9 6 6 6 20 20 20 21 21 21 6 6 6 22 22 22 23 23 23 6 6 15 15 6 6 14 14 7 7 24 24 25 25 9 9 30 30 9 9 31 31 14 14 32 32 15 15 33 33 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 11 11 11 11 12 12 12 12 18 18 18 18 19 19 19 19 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 12 12 12 12 12 12 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 1 6 1 6 2 10 2 10 16 17 16 17 3 35 3 35 10 20 21 10 20 21 10 20 21 13 22 23 13 22 23 13 22 23 14 15 14 15 14 15 1 4 1 4 1 4 12 24 25 12 24 25 12 24 25 27 28 29 27 28 29 27 28 29 16 30 16 30 17 31 17 31 2 4 2 4 2 4 18 32 18 32 18 33 18 33 5 17 5 17 5 16 5 16 -178.6199 4.157 0.7222 -176.5008 -177.0216 0.6842 3.6366 -178.6575 -179.993 0.0252 0.0001 -179.9816 -0.0054 179.9946 -179.9986 0.0014 174.8038 56.6833 -62.4246 -65.3562 176.5232 57.4153 59.2035 -58.917 -178.0249 -56.5689 -177.6328 64.4866 -178.6582 60.2779 -57.6027 59.2465 -61.8175 -179.6981 121.5999 -58.4011 -118.6268 61.3722 0.0004 179.9994 149.72 -33.083 33.3152 -149.4878 -86.0884 91.1086 -56.2674 -175.8272 65.1173 65.0727 -54.4872 -173.5426 179.5953 60.0355 -59.02 75.915 -167.7501 -48.5534 -162.2933 -45.9585 73.2383 -47.3117 69.0231 -171.7801 -179.9974 0.0624 0.0036 -179.9366 -179.9955 0.2174 0.0035 -179.7836 -157.0035 25.2523 -36.7737 145.4822 79.7006 -98.0435 -0.0013 -179.9945 179.9425 -0.0507 -0.013 -179.946 179.7806 -0.1524 -179.9899 -0.0082 0.0032 179.9849 179.9971 0.0154 -0.0754 179.9429 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 203 210 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 35 35 35 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= 10731 NPrTT= 55062 LenC2= 9624 LenP2D= 31724. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 4.47D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 203 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00174 0.00274 0.00288 0.00607 0.00873 0.01327 0.01593 0.01740 0.01776 0.01793 0.01806 0.02034 0.02150 0.02156 0.02161 0.02165 0.02172 0.02221 0.02250 0.02498 0.02678 0.03459 0.03765 0.04230 0.04766 0.04936 0.05074 0.05469 0.05546 0.05776 0.06199 0.07010 0.08314 0.08419 0.08769 0.08953 0.09533 0.11343 0.12463 0.14167 0.14487 0.15203 0.15911 0.15971 0.16003 0.16010 0.16015 0.16048 0.16129 0.16154 0.17307 0.19707 0.21703 0.22005 0.22649 0.22958 0.23213 0.23444 0.24489 0.24589 0.24950 0.25459 0.27995 0.28292 0.29463 0.30080 0.31092 0.31767 0.32585 0.33035 0.33579 0.33913 0.34020 0.34079 0.34178 0.34211 0.34222 0.34504 0.34631 0.35018 0.35302 0.35591 0.36012 0.36549 0.42288 0.42526 0.43767 0.44596 0.44725 0.45049 0.45885 0.46413 0.46597 0.47366 0.49287 0.50098 0.84011 0.89715 0.91598 RFO step: Lambda=-7.92569786D-08. 1 2 0.00095922 0.00000042 0.00000023 0.00000002 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 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 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 D90 D91 D92 D93 D94 2.38443 2.37736 2.38149 2.66694 2.67516 1.94335 2.69264 2.62797 1.93502 2.93803 2.96414 2.94114 2.92183 2.91380 2.08851 2.08668 2.91761 2.08767 2.09308 2.68432 2.67925 2.87277 2.08476 2.09251 2.08775 2.08820 2.08732 2.65732 2.06959 2.66478 2.06923 2.68257 2.07459 2.68141 2.06278 2.10589 2.24762 2.01497 2.02051 2.24573 2.01927 2.01819 1.94448 1.96965 1.88912 1.87092 1.90289 1.88516 1.96653 1.89526 1.92176 1.90007 1.92411 1.85220 2.02411 1.87378 1.87065 1.90140 1.92102 1.86626 2.10313 2.12524 2.05131 1.95667 1.95314 1.93532 1.87343 1.87646 1.86427 2.07747 2.16516 2.04038 2.09424 2.17676 2.01219 1.96570 1.91313 1.94179 1.87004 1.89610 1.87346 2.11382 2.09157 2.07778 2.13268 2.10000 2.05047 2.10470 2.08455 2.09393 2.08418 2.11342 2.08559 2.05923 2.14437 2.07959 2.20341 2.14025 1.93953 -3.13574 0.02575 0.02078 -3.10092 -3.10987 0.03110 0.01675 -3.12546 3.13318 -0.00670 -0.00868 3.13463 -0.00087 3.14059 3.14099 -0.00073 3.06830 0.96202 -1.05899 -1.10908 3.06783 1.04682 0.97630 -1.12998 3.13220 -0.97062 -3.10072 1.18265 -3.13340 1.01968 -0.98013 1.11322 -1.01688 -3.01670 2.75090 -0.48288 -1.38498 1.66443 0.66323 -2.57055 2.64607 -0.51652 0.52817 -2.63442 -1.49930 1.62129 -0.95259 -3.05868 1.14488 1.15093 -0.95516 -3.03479 -3.10719 1.06991 -1.00972 1.13401 -3.06905 -0.99971 -3.03378 -0.95366 1.11569 -0.99273 1.08740 -3.12644 3.06823 -0.06756 0.01501 -3.12078 -3.06448 0.06803 -0.01245 3.12006 -2.71546 0.42678 -0.56384 2.57840 1.43633 -1.70461 -0.00776 3.13705 3.12807 -0.01030 0.00247 -3.14067 -3.13028 0.00976 3.14059 -0.00265 -0.00424 3.13570 -3.13807 0.00525 0.00504 -3.13482 0.00001 0.00000 0.00001 0.00000 0.00002 0.00001 0.00002 0.00001 0.00000 -0.00003 0.00001 -0.00004 0.00001 0.00002 0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00000 0.00001 0.00001 0.00001 0.00000 0.00002 0.00000 0.00002 0.00001 0.00001 0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00001 -0.00006 0.00001 0.00002 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00007 -0.00010 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00001 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 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00002 0.00003 0.00003 0.00003 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00003 -0.00004 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -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 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-0.00043 -0.00033 -0.00037 -0.00041 0.00061 0.00059 0.00058 0.00066 0.00064 0.00063 0.00069 0.00067 0.00066 0.00000 0.00004 -0.00007 -0.00003 -0.00004 0.00005 0.00003 0.00013 0.00033 0.00032 0.00038 0.00037 0.00043 0.00042 0.00005 0.00002 0.00001 -0.00002 0.00003 0.00000 -0.00006 -0.00009 -0.00003 0.00002 0.00000 0.00004 -0.00001 -0.00006 0.00002 -0.00003 -0.00001 0.00000 -0.00001 0.00001 0.00003 0.00002 0.00003 0.00003 0.00001 -0.00003 -0.00001 -0.00006 0.00000 0.00005 0.00004 0.00001 0.00001 0.00001 0.00001 -0.00003 0.00000 0.00004 0.00000 0.00002 0.00003 0.00002 0.00000 0.00006 -0.00001 0.00002 0.00001 -0.00001 0.00001 0.00003 0.00000 0.00003 -0.00001 0.00001 0.00000 0.00008 -0.00002 -0.00006 0.00001 -0.00036 -0.00002 0.00013 0.00002 0.00023 -0.00014 0.00007 -0.00001 0.00010 -0.00008 0.00007 0.00002 0.00002 0.00000 0.00003 -0.00008 0.00001 0.00028 -0.00029 0.00006 -0.00008 0.00003 -0.00004 0.00003 0.00004 0.00003 0.00003 0.00002 -0.00006 -0.00001 0.00003 -0.00002 0.00001 -0.00003 0.00005 -0.00003 0.00000 0.00000 -0.00005 0.00012 -0.00007 -0.00003 -0.00006 0.00008 0.00001 -0.00002 0.00001 0.00000 -0.00005 0.00006 -0.00001 0.00001 0.00000 0.00005 0.00000 -0.00005 -0.00016 0.00004 -0.00020 0.00000 0.00009 -0.00004 0.00013 0.00000 0.00003 -0.00004 0.00003 -0.00004 0.00005 -0.00001 0.00005 -0.00001 0.00033 0.00024 0.00012 0.00026 0.00017 0.00005 0.00031 0.00022 0.00010 -0.00014 -0.00021 -0.00023 0.00021 0.00014 0.00012 -0.00014 -0.00022 -0.00023 -0.00128 -0.00073 -0.00141 -0.00086 -0.00119 -0.00064 0.00003 -0.00018 0.00001 -0.00020 -0.00028 -0.00050 -0.00029 -0.00029 -0.00032 -0.00022 -0.00022 -0.00025 -0.00012 -0.00012 -0.00015 0.00036 0.00030 0.00031 0.00042 0.00037 0.00038 0.00041 0.00035 0.00036 0.00035 0.00040 -0.00016 -0.00010 -0.00042 -0.00023 0.00012 0.00031 0.00003 0.00016 0.00003 0.00017 0.00010 0.00024 0.00009 0.00004 0.00004 -0.00001 -0.00002 0.00001 -0.00021 -0.00018 -0.00004 0.00002 0.00000 0.00006 0.00001 -0.00005 -0.00002 -0.00008 2.38443 2.37736 2.38149 2.66694 2.67519 1.94337 2.69267 2.62800 1.93503 2.93800 2.96413 2.94108 2.92183 2.91385 2.08856 2.08669 2.91763 2.08767 2.09309 2.68430 2.67925 2.87281 2.08476 2.09254 2.08778 2.08823 2.08732 2.65738 2.06958 2.66479 2.06924 2.68256 2.07460 2.68143 2.06278 2.10592 2.24761 2.01498 2.02051 2.24581 2.01925 2.01813 1.94449 1.96929 1.88910 1.87105 1.90291 1.88539 1.96640 1.89533 1.92175 1.90017 1.92403 1.85227 2.02413 1.87380 1.87064 1.90143 1.92094 1.86627 2.10340 2.12494 2.05137 1.95660 1.95316 1.93527 1.87346 1.87650 1.86430 2.07749 2.16518 2.04032 2.09423 2.17679 2.01217 1.96571 1.91310 1.94184 1.87001 1.89610 1.87346 2.11377 2.09169 2.07771 2.13265 2.09994 2.05055 2.10472 2.08453 2.09393 2.08418 2.11336 2.08565 2.05922 2.14437 2.07959 2.20346 2.14024 1.93948 -3.13591 0.02579 0.02057 -3.10092 -3.10978 0.03107 0.01688 -3.12545 3.13320 -0.00674 -0.00866 3.13459 -0.00082 3.14058 3.14104 -0.00075 3.06863 0.96226 -1.05887 -1.10883 3.06800 1.04687 0.97661 -1.12975 3.13230 -0.97076 -3.10093 1.18242 -3.13319 1.01983 -0.98001 1.11307 -1.01710 -3.01693 2.74962 -0.48361 -1.38639 1.66357 0.66204 -2.57118 2.64610 -0.51671 0.52819 -2.63462 -1.49958 1.62080 -0.95288 -3.05897 1.14456 1.15071 -0.95538 -3.03504 -3.10730 1.06979 -1.00987 1.13436 -3.06875 -0.99939 -3.03336 -0.95329 1.11606 -0.99232 1.08775 -3.12608 3.06858 -0.06716 0.01485 -3.12089 -3.06490 0.06780 -0.01233 3.12038 -2.71544 0.42694 -0.56381 2.57857 1.43643 -1.70437 -0.00767 3.13710 3.12811 -0.01031 0.00246 -3.14066 -3.13049 0.00958 3.14055 -0.00264 -0.00424 3.13576 -3.13806 0.00520 0.00502 -3.13490 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000097 0.000015 0.004176 0.000959 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.007521e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 3 4 4 4 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 10 10 10 13 13 13 14 14 15 15 16 16 17 17 19 11 12 19 11 12 26 18 19 34 7 8 9 11 10 20 21 13 22 23 14 15 12 24 25 27 28 29 16 30 17 31 18 32 18 33 35 1.2618 1.258 1.2602 1.4113 1.4156 1.0284 1.4249 1.3907 1.024 1.5547 1.5686 1.5564 1.5462 1.5419 1.1052 1.1042 1.5439 1.1047 1.1076 1.4205 1.4178 1.5202 1.1032 1.1073 1.1048 1.105 1.1046 1.4062 1.0952 1.4101 1.095 1.4196 1.0978 1.4189 1.0916 1.1144 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 11 11 12 18 18 19 7 7 7 8 8 9 6 6 6 10 10 20 6 6 6 13 13 22 6 6 14 7 7 7 12 12 24 1 1 4 2 2 4 8 8 8 27 27 28 9 9 16 9 9 17 14 14 18 15 15 18 5 5 16 3 3 5 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 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 12 26 26 19 34 34 8 9 11 9 11 11 10 20 21 20 21 21 13 22 23 22 23 23 14 15 15 12 24 25 24 25 25 4 6 6 4 10 10 27 28 29 28 29 29 16 30 30 17 31 31 18 32 32 18 33 33 16 17 17 5 35 35 128.7791 115.4494 115.7666 128.6706 115.6955 115.6339 111.4104 112.8526 108.2386 107.1957 109.0274 108.0117 112.674 108.5904 110.1085 108.8662 110.2433 106.1233 115.9727 107.3596 107.1802 108.942 110.0664 106.9291 120.5004 121.767 117.5315 112.1092 111.9064 110.8854 107.3399 107.5131 106.8146 119.03 124.0543 116.905 119.991 124.7189 115.2901 112.6264 109.6143 111.2563 107.1456 108.6384 107.3414 121.1127 119.8382 119.0483 122.1936 120.3213 117.4832 120.5907 119.4359 119.9731 119.4146 121.0899 119.4955 117.9852 122.8632 119.1515 126.2463 122.6271 111.1266 -DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 D90 D91 D92 D93 12 12 26 26 11 11 26 26 19 19 34 34 18 18 34 34 8 8 8 9 9 9 11 11 11 7 7 7 9 9 9 11 11 11 7 7 8 8 11 11 7 7 8 8 9 9 6 6 6 20 20 20 21 21 21 6 6 6 22 22 22 23 23 23 6 6 15 15 6 6 14 14 7 7 24 24 25 25 9 9 30 30 9 9 31 31 14 14 32 32 15 15 33 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 11 11 11 11 12 12 12 12 18 18 18 18 19 19 19 19 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 12 12 12 12 12 12 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 1 6 1 6 2 10 2 10 16 17 16 17 3 35 3 35 10 20 21 10 20 21 10 20 21 13 22 23 13 22 23 13 22 23 14 15 14 15 14 15 1 4 1 4 1 4 12 24 25 12 24 25 12 24 25 27 28 29 27 28 29 27 28 29 16 30 16 30 17 31 17 31 2 4 2 4 2 4 18 32 18 32 18 33 18 33 5 17 5 17 5 16 5 -179.6649 1.4752 1.1904 -177.6695 -178.1827 1.7821 0.9598 -179.0754 179.518 -0.3838 -0.4974 179.6008 -0.0499 179.9427 179.9655 -0.0419 175.8005 55.1197 -60.6754 -63.5458 175.7734 59.9783 55.9379 -64.7429 179.462 -55.6123 -177.6579 67.7609 -179.5308 58.4236 -56.1575 63.7826 -58.263 -172.8441 157.615 -27.6667 -79.3536 95.3647 38.0002 -147.2814 151.6087 -29.5945 30.2622 -150.941 -85.9035 92.8933 -54.5795 -175.2495 65.5967 65.9432 -54.7268 -173.8806 -178.0286 61.3014 -57.8524 64.9739 -175.8438 -57.279 -173.823 -54.6407 63.9241 -56.879 62.3033 -179.1319 175.7965 -3.871 0.8598 -178.8077 -175.5817 3.8981 -0.7133 178.7665 -155.5847 24.4524 -32.3056 147.7315 82.2958 -97.6671 -0.4447 179.7398 179.2253 -0.5901 0.1418 -179.9469 -179.3521 0.5592 179.9424 -0.152 -0.2431 179.6624 -179.7984 0.3009 0.2889 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 244.1613999999999 AuxInfo=1/0/N:13,8,14,15,16,17,10,7,19,9,18,12,11,6,5,4,3,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1,19.1/rA:35O1O1O1NNCCCC3CC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s7;s1s4s6;s2s4s10;s8;s9;s9;s14;s15;s5s16s17;s3s5;s7;s7;s8;s8;s10;s10;s4;s13;s13;s13;s14;s15;s16;s17;s5;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.595948 0.000000 8.385515 9.140371 0.000000 2.294234 2.303196 8.429960 0.000000 6.897374 7.801548 2.366862 6.973092 0.000000 2.432226 4.186205 6.713199 2.487064 5.715930 0.000000 3.605405 3.627999 7.167831 2.734457 6.459616 1.545366 0.000000 2.783699 5.564651 7.102384 3.705866 6.378311 1.546524 2.508065 0.000000 3.271530 4.771178 5.292827 3.344061 4.176960 1.538970 2.559639 2.504679 0.000000 4.164509 2.390989 7.375903 2.453250 6.473024 2.533171 1.520992 3.873016 3.089045 0.000000 1.232675 3.618943 7.838512 1.394476 6.468700 1.537541 2.486699 2.482357 2.562225 2.932676 0.000000 3.609677 1.230703 8.324351 1.389851 7.047941 2.958120 2.502939 4.341134 3.652377 1.507034 2.512675 0.000000 3.085385 5.718696 8.557239 3.936505 7.871181 2.525221 2.920396 1.514219 3.861736 4.297254 2.919541 4.588103 0.000000 3.298672 4.823683 5.376259 3.414211 3.690780 2.534861 3.636576 3.564493 1.390835 3.746230 2.831767 3.877342 4.856139 0.000000 4.561333 5.739971 4.223125 4.601968 3.690844 2.534616 3.098347 3.051146 1.390872 3.720385 3.855739 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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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 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 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.13247 0.85917 0.97289 0.85368 1.12099 1.19139 1.08313 0.37838 0.35577 0.24013 1.13248 0.85919 0.97523 0.84121 1.05744 1.05077 1.28600 0.33806 0.23094 0.42624 1.13248 0.85924 0.97458 0.84523 1.31569 1.03302 1.04965 0.43244 0.32835 0.24718 1.15919 0.83095 0.83738 0.70230 1.09111 1.01965 1.02364 0.36747 0.10684 0.18852 1.15914 0.83110 0.82819 0.72178 0.98645 1.11058 1.03587 0.09685 0.39153 0.24276 1.17429 0.81380 0.72177 0.57593 0.86107 0.89324 0.86118 -0.04259 -0.00039 -0.03764 1.17422 0.81415 0.71824 0.67055 0.93474 0.87026 0.88469 0.25787 0.06339 0.15386 1.17425 0.81416 0.72449 0.63524 0.88959 0.84536 0.94472 0.09094 0.09454 0.22274 1.17433 0.81380 0.75210 0.39689 0.88935 0.82761 0.89557 -0.13236 0.07592 -0.19518 1.17417 0.81414 0.72587 0.63204 0.92775 0.89071 0.90055 0.19410 0.08044 0.17843 1.17452 0.81380 0.79192 0.29301 0.79847 0.81769 0.87396 0.17165 0.11166 0.12350 1.17453 0.81408 0.79794 0.23163 0.78561 0.84514 0.86480 0.14604 0.05320 0.16166 1.17418 0.81430 0.72376 0.69018 0.88364 0.92639 0.92580 0.14560 0.25084 0.21935 1.17432 0.81394 0.75050 0.56245 0.93402 0.81450 0.89687 0.06931 0.20235 0.16846 1.17432 0.81392 0.74910 0.55127 0.92874 0.81780 0.89774 0.07151 0.23374 0.19654 1.17429 0.81403 0.74547 0.54474 0.92596 0.83597 0.89100 0.13928 0.23665 0.15934 1.17429 0.81396 0.74759 0.57244 0.95119 0.80984 0.89248 0.10868 0.18591 0.14174 1.17432 0.81401 0.76653 0.28569 0.83304 0.85237 0.92542 -0.08457 0.07354 -0.11539 1.17448 0.81429 0.79531 0.35072 0.91070 0.78862 0.83904 0.15182 0.14504 0.11170 0.51845 0.22948 0.51811 0.24652 0.51405 0.23309 0.51927 0.26509 0.51142 0.23248 0.51052 0.21817 0.48897 0.16675 0.51805 0.26476 0.51450 0.25604 0.51674 0.23028 0.52183 0.21862 0.52086 0.23498 0.51945 0.25133 0.51079 0.18050 0.49834 0.19471 0.51903 0.31548 -1.1528 0.1246 -0.9463 1.4967 -119.4755 -120.4781 -109.4592 -17.1901 19.5719 -10.9128 -3.0046 -4.0072 7.0117 -17.1901 19.5719 -10.9128 -10.3360 -31.8557 -0.4228 -51.3328 31.6686 -88.8210 -7.8291 24.0616 -10.5311 -8.7517 -5536.7795 -1470.3377 -802.0010 -307.9134 403.6903 -104.4115 -6.9072 45.8601 -17.8867 -1239.5904 -1057.0935 -348.4136 -87.4711 -24.3705 31.8438 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 244.1613999999999 AuxInfo=1/0/N:13,8,14,15,16,17,10,7,19,9,18,12,11,6,5,4,3,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1,19.1/rA:35O1O1O1NNCCCC3CC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s7;s1s4s6;s2s4s10;s8;s9;s9;s14;s15;s5s16s17;s3s5;s7;s7;s8;s8;s10;s10;s4;s13;s13;s13;s14;s15;s16;s17;s5;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.616252 0.000000 8.478799 8.845331 0.000000 2.304799 2.316708 8.281533 0.000000 6.880085 8.061415 2.365282 7.078251 0.000000 2.483485 4.266026 6.857647 2.521345 5.840090 0.000000 3.673316 3.706213 7.215265 2.769249 6.645170 1.554740 0.000000 2.873015 5.684978 7.443809 3.783469 6.411491 1.568555 2.580320 0.000000 3.246109 4.834187 5.406517 3.327225 4.286426 1.556384 2.592111 2.515185 0.000000 4.220913 2.464187 7.205924 2.480678 6.717947 2.577397 1.541918 3.963413 3.137722 0.000000 1.261788 3.656428 7.836919 1.411282 6.505094 1.546165 2.512480 2.536209 2.510209 2.961958 0.000000 3.652333 1.258044 8.080001 1.415633 7.237220 3.010357 2.540275 4.441488 3.673076 1.520205 2.549182 0.000000 3.307150 6.008189 8.925877 4.192100 7.954600 2.639181 3.108228 1.543935 3.947222 4.527398 3.134702 4.863273 0.000000 3.154798 5.486056 5.422181 3.783907 3.735770 2.585397 3.885150 3.252554 1.420483 4.280277 2.901066 4.435222 4.685552 0.000000 4.642799 5.363888 4.312502 4.363401 3.768696 2.599217 2.982440 3.419030 1.417798 3.350329 3.785613 4.297084 4.821596 2.426885 0.000000 4.486680 6.460056 4.424185 5.016334 2.437974 3.885119 5.033823 4.474520 2.461590 5.276735 4.276567 5.515263 5.969649 1.406192 2.803020 0.000000 5.650458 6.365462 2.952754 5.480346 2.497581 3.905729 4.379939 4.606811 2.475685 4.559828 4.934755 5.414323 6.085356 2.826511 1.410138 2.447632 0.000000 5.590692 6.862591 3.027640 5.759033 1.424885 4.416750 5.247442 5.048474 2.862624 5.405440 5.137539 5.948589 6.585383 2.454428 2.442799 1.419555 1.418939 0.000000 8.124743 8.894418 1.260232 8.141326 1.390664 6.830746 7.430708 7.399506 5.296084 7.440326 7.638864 8.121125 8.930594 4.982571 4.471442 3.772750 3.065644 2.537822 0.000000 3.784899 3.873457 8.292605 2.958343 7.696441 2.175833 1.105193 2.762065 3.529674 2.168190 2.767287 2.825705 2.688124 4.723125 4.045060 5.968188 5.452250 6.286078 8.508570 0.000000 4.576156 4.585988 6.778603 3.847044 6.522886 2.194762 1.104224 2.830084 2.844221 2.185192 3.482096 3.493470 3.433176 4.251231 2.754952 5.225791 4.102034 5.179878 7.147961 1.765948 0.000000 2.606972 6.228857 7.483052 4.114287 6.161585 2.171379 3.512353 1.104746 2.691127 4.739908 2.719878 5.009026 2.170610 2.915096 3.771973 4.080087 4.743602 4.876094 7.263065 3.755342 3.831562 0.000000 3.921823 6.320873 6.907142 4.632441 6.143288 2.171061 2.850117 1.107608 2.669823 4.284372 3.476307 5.068437 2.187240 3.550050 3.129800 4.544137 4.229863 4.840137 6.984195 3.171569 2.655797 1.777602 0.000000 5.186934 2.630474 7.800086 3.323796 7.570724 3.542506 2.205421 4.776750 4.161264 1.103207 3.944601 2.127857 5.129937 5.358577 4.168747 6.304619 5.331693 6.305741 8.167545 2.499057 2.560766 5.656283 5.005306 0.000000 4.636290 2.914826 6.236350 3.026005 5.850390 2.886743 2.195681 4.343267 2.854351 1.107311 3.413376 2.133138 5.200282 3.930185 2.746607 4.684204 3.750967 4.621584 6.491456 3.094880 2.525783 5.007344 4.517418 1.774813 0.000000 2.471764 2.496939 9.036088 1.028378 7.681508 3.440784 3.777782 4.564512 4.174397 3.406357 2.072822 2.080209 4.843762 4.374230 5.277356 5.553799 6.304799 6.426708 8.802190 3.845268 4.865468 4.743957 5.497867 4.143888 3.914737 0.000000 4.080608 5.890250 9.150442 4.428365 8.430564 2.977516 2.862061 2.217374 4.355545 4.282642 3.634451 4.804887 1.104789 5.332103 5.004252 6.597095 6.340297 7.043874 9.298304 2.197737 3.031663 3.109367 2.545719 4.666498 5.056580 5.154689 0.000000 4.032606 7.106614 9.404800 5.229086 8.418938 3.573422 4.133681 2.179507 4.694093 5.596012 4.085805 5.960126 1.105030 5.294904 5.517323 6.489211 6.679799 7.113418 9.384721 3.735431 4.303206 2.466828 2.534916 6.184927 6.218127 5.823794 1.778047 0.000000 2.749518 5.665038 9.553037 3.757077 8.401480 2.898741 3.436812 2.200075 4.305255 4.633503 2.808065 4.618773 1.104563 4.874665 5.374596 6.237046 6.645787 7.021835 9.469571 2.892603 4.042572 2.551414 3.112344 5.257850 5.399913 4.215833 1.794611 1.780104 0.000000 2.411041 5.532080 6.452534 3.561960 4.598776 2.783978 4.237564 3.287405 2.182946 4.674223 2.578188 4.520487 4.527978 1.095178 3.426325 2.161551 3.921512 3.439061 5.915677 4.889716 4.794934 2.717140 3.858473 5.775392 4.520964 3.951591 5.319821 5.096109 4.501698 0.000000 5.163974 5.320713 4.713295 4.606426 4.640777 2.816507 2.629988 3.585444 2.185562 3.033016 4.160333 4.283337 4.786011 3.429707 1.094990 3.897604 2.147708 3.420081 5.125055 3.652994 2.066176 4.206921 3.147531 3.622226 2.515036 5.595628 4.724919 5.510534 5.435234 4.348007 0.000000 4.874263 7.144066 4.932640 5.636572 2.654487 4.752141 6.000675 5.242949 3.449568 6.212691 4.903434 6.271136 6.682889 2.167936 3.900799 1.097824 3.445055 2.185751 4.042853 6.882330 6.266866 4.668523 5.396230 7.263320 5.643540 6.017821 7.411709 7.130237 6.854171 2.477498 4.995409 0.000000 6.686653 6.992585 2.234105 6.358289 2.740711 4.781617 5.007936 5.442310 3.464817 5.106576 5.900202 6.113602 6.866442 3.918071 2.183972 3.436078 1.091576 2.174885 2.773411 6.075771 4.545002 5.673116 4.920739 5.714814 4.226490 7.213931 7.003446 7.436862 7.506435 5.013025 2.479422 4.346710 0.000000 7.013183 8.497360 3.226748 7.401437 1.023971 6.319104 7.275473 6.844771 4.793231 7.349798 6.802770 7.701729 8.376716 3.959461 4.526949 2.556501 3.381540 2.084241 2.052939 8.294134 7.259858 6.446015 6.679397 8.262922 6.523614 7.897662 8.954630 8.801817 8.740654 4.636160 5.482709 2.324634 3.747432 0.000000 8.950529 9.813474 2.084335 9.052601 2.071945 7.827595 8.495874 8.365642 6.278579 8.480119 8.551088 9.081742 9.905425 5.807646 5.545453 4.493787 4.149962 3.439125 1.114389 9.571016 8.245591 8.142083 7.974743 9.222467 7.520952 9.651618 10.325074 10.322850 10.416671 6.654006 6.233107 4.521315 3.884495 2.238336 0.000000 0.6306905 0.2064329 0.1895464 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= 217 217 217 217 217 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 10731 NPrTT= 55062 LenC2= 9574 LenP2D= 31457. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 4.45D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 215 215 216 216 216 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -876.713115759306 -876.482226264455 0.230889494850 -877.034457316359 -0.552231051904 -877.148969170646 -0.114511854287 -877.167366368361 -0.018397197714 -877.173596053646 -0.006229685285 -877.174310991496 -0.000714937850 -877.174353149968 -0.000042158472 -877.174363373434 -0.000010223466 -877.174523419945 -0.000160046511 -877.174523438735 -0.000000018790 -877.174523796248 -0.000000357514 -877.174523966009 -0.000000169761 -877.174523989954 -0.000000023945 -877.174523991362 -0.000000001408 -877.174523991510 -0.000000000148 -877.174523991507 0.000000000004 -877.174523991555 -0.000000000048 -877.174523992 18 8.741766543766e+02 -4.910452737492e+03 1.727104436003e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081689. IVT= 169136 IEndB= 169136 NGot= 939524096 MDV= 632987080 LenX= 632987080 LenY= 632937355 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.53554080e-01 4.90026339e-02 -3.72303608e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 8 8 8 7 7 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 0.011054577 -0.012631234 -0.034538940 0.023219325 0.035879216 -0.007355186 0.004209672 -0.027236421 0.043459444 0.008937871 0.000696516 -0.010134253 -0.011904330 0.002801149 -0.001124572 -0.000027802 -0.012292435 0.011837871 -0.002889173 0.006601439 0.003793107 0.002496037 -0.001381935 -0.007460968 0.038743567 -0.000196134 -0.000339884 0.000433654 -0.004450617 0.005063606 -0.024183435 0.005866244 0.025309730 -0.023317038 -0.015002086 0.018610190 0.008875901 -0.019717986 0.005976394 -0.009527224 0.008290168 -0.009736976 -0.006934526 0.000639038 0.001880411 0.002308158 0.005250038 -0.009949344 0.007800847 -0.014126174 0.020850182 -0.006717202 -0.001949914 0.004704648 -0.007514374 0.027106658 -0.042302880 0.003732105 -0.006643713 -0.001264119 -0.004889727 -0.003859135 0.001879652 -0.002091615 0.002336704 -0.004858536 -0.006148975 0.002497717 0.004614101 0.001438116 0.006194016 0.002548178 -0.006786669 0.003483421 -0.000352222 0.006450181 0.003573045 -0.008250331 0.003038284 0.001601937 0.006153398 0.002573170 -0.006469350 -0.001666655 0.002733253 0.003874238 -0.004638223 0.007134288 -0.000615731 -0.002381936 0.002637031 -0.003112677 0.004281710 -0.003128086 0.003807622 -0.005383022 -0.010979250 0.002233173 -0.000740012 -0.003905120 0.002555986 -0.003164850 -0.006871491 0.004397218 -0.005319714 0.043459444 0.012321218 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -877.194907695939 -877.194926803075 -0.000019107136 -877.194926812661 -0.000000009586 -877.194926851272 -0.000000038612 -877.194926900513 -0.000000049241 -877.194926903263 -0.000000002749 -877.194926903360 -0.000000000097 -877.194926903380 -0.000000000020 -877.194926903351 0.000000000030 -877.194926903 9 8.729859907627e+02 -4.864117033087e+03 1.704706641313e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081689. IVT= 169136 IEndB= 169136 NGot= 939524096 MDV= 632987080 LenX= 632987080 LenY= 632937355 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.766982 -18.763163 -18.757252 -14.062315 -14.058585 -10.029992 -10.029509 -10.015146 -9.970205 -9.949418 -9.932661 -9.925341 -9.925287 -9.924062 -9.920939 -9.918749 -9.915353 -9.907382 -9.890222 -0.986829 -0.969582 -0.965828 -0.881573 -0.865258 -0.798871 -0.765437 -0.716959 -0.695491 -0.691705 -0.657569 -0.612365 -0.603250 -0.591118 -0.572329 -0.560193 -0.537155 -0.512841 -0.506245 -0.470080 -0.460688 -0.448843 -0.434968 -0.419611 -0.411315 -0.404514 -0.402747 -0.394599 -0.393722 -0.390726 -0.379775 -0.377724 -0.370977 -0.360142 -0.351616 -0.350142 -0.339948 -0.335309 -0.323796 -0.317146 -0.308876 -0.306454 -0.293543 -0.279772 -0.256436 -0.242815 -0.238370 -0.221993 -0.219974 -0.209571 -0.085463 -0.068998 -0.054579 -0.026214 -0.016764 0.034738 0.057727 0.071331 0.074245 0.082735 0.091295 0.100847 0.102131 0.109906 0.116800 0.119490 0.128591 0.133212 0.138358 0.143332 0.145617 0.154955 0.160626 0.164999 0.173545 0.180580 0.188420 0.194159 0.200765 0.202089 0.210595 0.217376 0.229164 0.232361 0.240868 0.247178 0.257038 0.259176 0.267582 0.271765 0.279709 0.281776 0.292538 0.300078 0.303085 0.306859 0.312343 0.321422 0.329816 0.338084 0.342055 0.354813 0.357820 0.366924 0.371590 0.381025 0.390158 0.395175 0.402569 0.404260 0.418314 0.426934 0.436738 0.439639 0.443941 0.461818 0.467751 0.472251 0.490079 0.494620 0.497305 0.509144 0.517877 0.525107 0.537221 0.547950 0.564457 0.582115 0.597582 0.604221 0.611135 0.628447 0.641943 0.651240 0.682925 0.689083 0.701028 0.719224 0.720167 0.727378 0.740643 0.779772 0.791964 0.798917 0.814409 0.829487 0.835159 0.847160 0.868721 0.886704 0.895045 0.902602 0.905767 0.934615 0.945479 0.958915 0.970478 0.992175 1.009167 1.041773 1.057925 1.079277 1.089127 1.093656 1.095924 1.114303 1.139024 1.160331 1.169310 1.179734 1.208586 1.229943 1.251778 1.278974 1.303580 1.357217 1.393719 1.409640 1.448242 1.472178 1.529008 1.635126 1.664193 1.751706 22.296727 22.390912 22.397809 22.490619 22.533562 22.568347 22.584190 22.586632 22.637018 22.654970 22.671135 22.705412 22.723793 22.780643 31.463864 31.467205 41.497848 41.532082 41.565845 29.116612 29.117140 29.118008 22.044718 22.043081 15.956175 15.957989 15.958136 15.956743 15.957518 15.954639 15.955249 15.954254 15.956529 15.953942 15.953899 15.953832 15.957527 15.957121 2.408551 2.618530 2.501361 2.112079 2.254772 1.494222 1.480940 1.533903 1.602124 1.577904 1.636148 1.624855 1.545979 1.694610 1.458583 1.390285 1.584393 1.350190 1.353672 1.276573 1.460054 1.365101 1.248207 1.476663 1.474483 1.362158 1.627309 1.230141 1.301254 1.377231 1.594290 1.898069 1.785619 1.879871 1.439393 1.442656 1.380190 1.303770 1.534781 1.435871 1.250366 1.421173 1.293544 1.604211 2.188118 1.271015 2.171896 2.363056 2.325141 1.664575 2.171580 1.813799 1.406572 2.075287 1.993584 1.255633 1.338493 1.282898 1.272242 1.548155 1.231869 1.403189 1.550386 1.450616 1.397035 1.296840 1.151030 1.532378 1.481843 1.320386 1.401689 1.286286 1.733469 1.518194 1.469441 1.324484 1.166764 1.211004 1.745893 1.519238 1.382993 1.628113 1.523120 1.519401 1.369834 1.249362 1.377086 1.924304 1.340480 1.480124 2.201258 1.832023 1.522155 1.701616 1.352920 1.487294 1.974899 1.546152 1.610706 1.858236 1.960848 1.745841 1.892505 1.950310 1.977155 1.686814 2.116331 2.054149 2.051296 2.146128 1.841121 1.930405 2.856854 2.295998 1.979190 2.419081 2.086075 2.068421 2.907690 3.015120 2.292019 2.102533 2.103368 2.148528 2.103901 2.120353 2.095750 2.085754 2.571646 2.587537 2.034272 2.901177 2.122012 2.566320 2.237489 2.183599 2.586224 2.445764 2.547424 2.631587 2.365398 2.623395 2.661446 2.549958 2.722897 2.544638 2.655635 2.554002 2.710234 2.695733 2.772994 2.808174 2.862922 2.879574 2.938087 2.932122 3.055494 2.832044 2.891616 2.996523 3.004147 2.706606 2.699682 2.771777 2.790910 2.792582 2.836460 2.786337 2.697557 2.783416 2.759036 2.934470 2.747787 2.852035 2.901763 3.119886 3.120442 3.184146 3.464432 3.260388 3.342091 4.762819 5.140985 5.290180 57.408026 57.404650 57.397189 57.401901 57.411643 57.408496 57.401553 57.406172 57.396753 57.386505 57.387014 57.397353 57.400495 57.383894 80.072963 80.074943 105.849420 105.844364 105.840401 8.729859907627D+02 PT4647.400S 2017-07-13T01:51:52.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O O O N N 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 -0.188001 -0.197583 -0.217841 -0.327062 -0.404257 0.179336 -0.541958 -0.436034 0.501980 -0.518196 0.029830 0.125378 -0.754038 -0.386724 -0.434678 -0.466725 -0.398109 0.475047 -0.081713 0.252072 0.235376 0.252866 0.215637 0.256099 0.271301 0.344277 0.217193 0.229458 0.252986 0.259556 0.244161 0.229218 0.308710 0.306951 0.165487 0.00000 -10.02999 -10.02951 -10.01515 -9.97021 -9.94942 -9.93266 -9.92534 -9.92529 -9.92406 -9.92094 -9.91875 -9.91535 -9.90738 -9.89022 -0.98683 -0.96958 -0.96583 -0.88157 -0.86526 -0.79887 -0.76544 -0.71696 -0.69549 -0.69171 -0.65757 -0.61236 -0.60325 -0.59112 -0.57233 -0.56019 -0.53716 -0.51284 -0.50625 -0.47008 -0.46069 -0.44884 -0.43497 -0.41961 -0.41131 -0.40451 -0.40275 -0.39460 -0.39372 -0.39073 -0.37977 -0.37772 -0.37098 -0.36014 -0.35162 -0.35014 -0.33995 -0.33531 -0.32380 -0.31715 -0.30888 -0.30645 -0.29354 -0.27977 -0.25644 -0.24281 -0.23837 -0.22199 -0.21997 -0.20957 -0.08546 -0.06900 -0.05458 -0.02621 -0.01676 0.03474 0.05773 0.07133 0.07424 0.08274 0.09129 0.10085 0.10213 0.10991 0.11680 0.11949 0.12859 0.13321 0.13836 0.14333 0.14562 0.15495 0.16063 0.16500 0.17354 0.18058 0.18842 0.19416 0.20076 0.20209 0.21059 0.21738 0.22916 0.23236 0.24087 0.24718 0.25704 0.25918 0.26758 0.27176 0.27971 0.28178 0.29254 0.30008 0.30309 0.30686 0.31234 0.32142 0.32982 0.33808 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-0.402326 0.146405 -0.548968 -0.401351 0.465219 -0.491043 0.109834 0.146322 -0.728216 -0.379732 -0.413500 -0.460966 -0.387823 0.476222 -0.070361 0.250310 0.224883 0.240230 0.211883 0.252559 0.268909 0.347220 0.214714 0.225384 0.242380 0.276474 0.237294 0.221816 0.306551 0.306107 0.172755 0.00000 -5.41627422e-01 -8.27894682e-01 -6.74304714e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3767 -2.1043 -1.7139 3.0432 -117.9636 -122.8540 -108.8141 -10.5583 23.5896 -9.3152 -1.4197 -6.3101 7.7298 -10.5583 23.5896 -9.3152 -35.5512 -56.2038 -18.1169 -36.6116 -19.5585 -116.5073 -17.1832 3.9144 -24.3411 -9.5403 -5472.3425 -1475.4107 -936.7906 -39.8487 458.0477 -52.0703 -140.5620 34.8296 -111.5097 -1269.9953 -1110.8481 -398.7595 -182.1408 -88.9046 49.9839 0 -877.1949269 4.698E-9 1.312E-5 -1.0555214,-4.6913948,5.7469161,-7.8498645,17.5383131,-6.925633 C01[X(C14H16N2O3)] -0.5416274 -0.8278947 -0.6743047 @ -0.000005171 0.000000834 -0.000018900 -0.000000783 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-0.000001983 0.000003181 0.000000493 0.000000419 -0.000011132 0.000003804 -0.000006756 0.000022852 0.000007865 0.000009457 -0.000000897 -0.000000960 -0.000005715 0.000005677 -0.000001050 0.000010379 -0.000005779 0.000003130 -0.000000916 -0.000009103 0.000006424 -0.000006512 244.1613999999999 AuxInfo=1/0/N:13,8,14,15,16,17,10,7,19,9,18,12,11,6,5,4,3,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1,19.1/rA:35O1O1O1NNCCCC3CC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s7;s1s4s6;s2s4s10;s8;s9;s9;s14;s15;s5s16s17;s3s5;s7;s7;s8;s8;s10;s10;s4;s13;s13;s13;s14;s15;s16;s17;s5;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000134311 EM64L-G09RevD.01 13-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C14H16N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 244.1613999999999 0 1 AuxInfo=1/0/N:13,8,14,15,16,17,10,7,19,9,18,12,11,6,5,4,3,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1,19.1/rA:35O1O1O1NNCCCC3CC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s7;s1s4s6;s2s4s10;s8;s9;s9;s14;s15;s5s16s17;s3s5;s7;s7;s8;s8;s10;s10;s4;s13;s13;s13;s14;s15;s16;s17;s5;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26600.inp" -scrdir="/scratch/" chk=000134311-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 000134311 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 16 16 16 14 14 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 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 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 2 2 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 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| 0.000232 0.000054 0.051540 0.016221 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.192581e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1409.2294431640 222 520 222 69 69 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 35 35 35 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 0 244.1613999999999 AuxInfo=1/0/N:13,8,14,15,16,17,10,7,19,9,18,12,11,6,5,4,3,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1,19.1/rA:35O1O1O1NNCCCC3CC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s7;s1s4s6;s2s4s10;s8;s9;s9;s14;s15;s5s16s17;s3s5;s7;s7;s8;s8;s10;s10;s4;s13;s13;s13;s14;s15;s16;s17;s5;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.616252 0.000000 8.478800 8.845331 0.000000 2.304799 2.316709 8.281533 0.000000 6.880085 8.061415 2.365282 7.078251 0.000000 2.483485 4.266026 6.857647 2.521345 5.840091 0.000000 3.673316 3.706213 7.215265 2.769249 6.645170 1.554739 0.000000 2.873016 5.684978 7.443809 3.783469 6.411491 1.568555 2.580319 0.000000 3.246109 4.834187 5.406517 3.327225 4.286427 1.556384 2.592111 2.515184 0.000000 4.220913 2.464187 7.205924 2.480678 6.717947 2.577397 1.541918 3.963413 3.137722 0.000000 1.261789 3.656428 7.836919 1.411281 6.505094 1.546166 2.512479 2.536209 2.510209 2.961958 0.000000 3.652333 1.258045 8.080000 1.415634 7.237220 3.010356 2.540274 4.441487 3.673075 1.520205 2.549181 0.000000 3.307150 6.008189 8.925876 4.192100 7.954600 2.639180 3.108227 1.543935 3.947221 4.527398 3.134703 4.863273 0.000000 3.154799 5.486056 5.422181 3.783906 3.735770 2.585397 3.885149 3.252554 1.420483 4.280277 2.901066 4.435221 4.685552 0.000000 4.642800 5.363888 4.312502 4.363401 3.768695 2.599218 2.982441 3.419030 1.417799 3.350328 3.785613 4.297084 4.821597 2.426886 0.000000 4.486680 6.460055 4.424185 5.016333 2.437974 3.885119 5.033823 4.474520 2.461590 5.276734 4.276567 5.515262 5.969649 1.406192 2.803020 0.000000 5.650458 6.365462 2.952754 5.480346 2.497581 3.905729 4.379940 4.606811 2.475685 4.559828 4.934755 5.414322 6.085356 2.826511 1.410138 2.447632 0.000000 5.590693 6.862591 3.027640 5.759033 1.424885 4.416750 5.247442 5.048474 2.862624 5.405440 5.137539 5.948589 6.585383 2.454429 2.442799 1.419556 1.418939 0.000000 8.124744 8.894418 1.260233 8.141326 1.390664 6.830747 7.430708 7.399506 5.296084 7.440326 7.638865 8.121125 8.930594 4.982572 4.471441 3.772751 3.065644 2.537822 0.000000 3.784900 3.873457 8.292605 2.958343 7.696441 2.175833 1.105193 2.762065 3.529674 2.168189 2.767287 2.825704 2.688124 4.723125 4.045060 5.968188 5.452251 6.286078 8.508570 0.000000 4.576157 4.585988 6.778603 3.847044 6.522887 2.194763 1.104224 2.830084 2.844222 2.185192 3.482096 3.493469 3.433176 4.251231 2.754953 5.225792 4.102034 5.179879 7.147961 1.765948 0.000000 2.606973 6.228857 7.483052 4.114287 6.161585 2.171379 3.512353 1.104746 2.691127 4.739908 2.719879 5.009026 2.170609 2.915097 3.771974 4.080088 4.743602 4.876095 7.263066 3.755342 3.831562 0.000000 3.921823 6.320874 6.907141 4.632441 6.143288 2.171061 2.850117 1.107608 2.669823 4.284372 3.476308 5.068437 2.187240 3.550050 3.129801 4.544137 4.229864 4.840137 6.984195 3.171570 2.655798 1.777601 0.000000 5.186934 2.630474 7.800086 3.323796 7.570724 3.542506 2.205421 4.776749 4.161264 1.103207 3.944600 2.127856 5.129936 5.358576 4.168747 6.304618 5.331693 6.305741 8.167545 2.499057 2.560766 5.656283 5.005306 0.000000 4.636290 2.914826 6.236349 3.026005 5.850389 2.886743 2.195681 4.343266 2.854351 1.107311 3.413376 2.133137 5.200282 3.930185 2.746607 4.684204 3.750967 4.621583 6.491456 3.094880 2.525784 5.007344 4.517419 1.774813 0.000000 2.471764 2.496939 9.036087 1.028377 7.681508 3.440784 3.777782 4.564512 4.174397 3.406356 2.072821 2.080210 4.843762 4.374230 5.277356 5.553799 6.304799 6.426707 8.802190 3.845268 4.865468 4.743957 5.497867 4.143887 3.914736 0.000000 4.080608 5.890250 9.150441 4.428365 8.430564 2.977515 2.862060 2.217374 4.355544 4.282642 3.634451 4.804886 1.104789 5.332102 5.004252 6.597095 6.340297 7.043874 9.298304 2.197737 3.031662 3.109366 2.545719 4.666498 5.056580 5.154689 0.000000 4.032606 7.106615 9.404800 5.229087 8.418938 3.573423 4.133681 2.179508 4.694094 5.596012 4.085805 5.960126 1.105031 5.294905 5.517324 6.489211 6.679799 7.113419 9.384722 3.735432 4.303206 2.466827 2.534916 6.184927 6.218127 5.823794 1.778047 0.000000 2.749518 5.665039 9.553037 3.757078 8.401480 2.898740 3.436812 2.200075 4.305255 4.633503 2.808065 4.618773 1.104563 4.874665 5.374596 6.237045 6.645787 7.021835 9.469571 2.892603 4.042573 2.551414 3.112344 5.257850 5.399913 4.215834 1.794611 1.780104 0.000000 2.411041 5.532080 6.452534 3.561960 4.598776 2.783977 4.237563 3.287405 2.182946 4.674223 2.578188 4.520487 4.527978 1.095178 3.426325 2.161551 3.921512 3.439061 5.915677 4.889716 4.794934 2.717140 3.858473 5.775392 4.520964 3.951591 5.319820 5.096109 4.501698 0.000000 5.163975 5.320713 4.713295 4.606426 4.640777 2.816507 2.629988 3.585443 2.185562 3.033015 4.160333 4.283336 4.786011 3.429707 1.094990 3.897604 2.147708 3.420081 5.125055 3.652994 2.066176 4.206922 3.147531 3.622226 2.515036 5.595627 4.724918 5.510535 5.435234 4.348006 0.000000 4.874264 7.144066 4.932640 5.636572 2.654486 4.752141 6.000675 5.242949 3.449568 6.212691 4.903435 6.271136 6.682889 2.167936 3.900799 1.097824 3.445055 2.185751 4.042853 6.882330 6.266867 4.668524 5.396230 7.263320 5.643540 6.017822 7.411708 7.130238 6.854171 2.477498 4.995409 0.000000 6.686654 6.992586 2.234104 6.358290 2.740711 4.781618 5.007936 5.442310 3.464817 5.106576 5.900203 6.113601 6.866442 3.918072 2.183972 3.436079 1.091577 2.174885 2.773411 6.075771 4.545003 5.673116 4.920740 5.714815 4.226490 7.213931 7.003446 7.436863 7.506436 5.013025 2.479422 4.346710 0.000000 7.013184 8.497360 3.226748 7.401437 1.023970 6.319104 7.275473 6.844772 4.793231 7.349798 6.802771 7.701729 8.376716 3.959461 4.526949 2.556501 3.381541 2.084241 2.052938 8.294134 7.259859 6.446015 6.679397 8.262922 6.523614 7.897662 8.954630 8.801818 8.740654 4.636161 5.482710 2.324634 3.747432 0.000000 8.950530 9.813474 2.084336 9.052601 2.071945 7.827595 8.495874 8.365642 6.278579 8.480119 8.551088 9.081742 9.905425 5.807647 5.545452 4.493787 4.149962 3.439125 1.114389 9.571016 8.245591 8.142083 7.974743 9.222468 7.520952 9.651618 10.325074 10.322850 10.416671 6.654006 6.233108 4.521314 3.884495 2.238335 0.000000 C14H16N2O3 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 0 244.1613999999999 AuxInfo=1/0/N:13,8,14,15,16,17,10,7,19,9,18,12,11,6,5,4,3,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1,19.1/rA:35O1O1O1NNCCCC3CC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s7;s1s4s6;s2s4s10;s8;s9;s9;s14;s15;s5s16s17;s3s5;s7;s7;s8;s8;s10;s10;s4;s13;s13;s13;s14;s15;s16;s17;s5;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6306905 0.2064329 0.1895464 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= 10731 NPrTT= 55062 LenC2= 9574 LenP2D= 31457. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 4.45D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 216 216 216 217 217 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -876.746233537206 -876.406569051864 0.339664485342 -877.049643750776 -0.643074698912 -877.124666282737 -0.075022531961 -877.181936274574 -0.057269991837 -877.192913897438 -0.010977622864 -877.194594217197 -0.001680319759 -877.194685198523 -0.000090981326 -877.194712157139 -0.000026958616 -877.194886195605 -0.000174038466 -877.194886161864 0.000000033741 -877.194886527011 -0.000000365148 -877.194886730872 -0.000000203861 -877.194886767127 -0.000000036254 -877.194886769159 -0.000000002032 -877.194886769373 -0.000000000214 -877.194886769406 -0.000000000034 -877.194886769416 -0.000000000010 -877.194886769 18 8.729862332160e+02 -4.864117260849e+03 1.704706697700e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=312082057. IVT= 169504 IEndB= 169504 NGot= 939524096 MDV= 632986712 LenX= 632986712 LenY= 632936987 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= 24753 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 939523520 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=311922925. 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.06D-14 1.00D-09 XBig12= 3.99D+02 1.33D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.06D-14 1.00D-09 XBig12= 1.24D+02 2.67D+00. 105 vectors produced by pass 2 Test12= 1.06D-14 1.00D-09 XBig12= 4.46D-01 6.98D-02. 105 vectors produced by pass 3 Test12= 1.06D-14 1.00D-09 XBig12= 2.46D-04 9.99D-04. 75 vectors produced by pass 4 Test12= 1.06D-14 1.00D-09 XBig12= 5.76D-08 2.27D-05. 7 vectors produced by pass 5 Test12= 1.06D-14 1.00D-09 XBig12= 6.51D-12 2.72D-07. 3 vectors produced by pass 6 Test12= 1.06D-14 1.00D-09 XBig12= 2.94D-15 4.69D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 505 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 176.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 231.823 7.117 146.809 -0.282 -16.774 150.751 371.056 17.178 279.896 -18.830 -72.195 319.951 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2861.100S 2017-07-13T02:04:17.000+02:00 -18.76698 -18.76316 -18.75725 -14.06231 -14.05857 -10.02998 -10.02950 -10.01514 -9.97020 -9.94941 -9.93267 -9.92534 -9.92529 -9.92407 -9.92095 -9.91875 -9.91535 -9.90738 -9.89022 -0.98683 -0.96958 -0.96582 -0.88157 -0.86525 -0.79887 -0.76544 -0.71696 -0.69549 -0.69171 -0.65757 -0.61236 -0.60325 -0.59112 -0.57233 -0.56019 -0.53716 -0.51284 -0.50624 -0.47008 -0.46069 -0.44884 -0.43497 -0.41961 -0.41131 -0.40451 -0.40275 -0.39460 -0.39372 -0.39073 -0.37978 -0.37772 -0.37098 -0.36014 -0.35161 -0.35014 -0.33995 -0.33531 -0.32380 -0.31715 -0.30888 -0.30645 -0.29354 -0.27977 -0.25643 -0.24282 -0.23837 -0.22199 -0.21997 -0.20957 -0.08546 -0.06900 -0.05458 -0.02620 -0.01676 0.03474 0.05775 0.07133 0.07424 0.08274 0.09129 0.10085 0.10214 0.10992 0.11680 0.11949 0.12860 0.13321 0.13837 0.14335 0.14563 0.15495 0.16063 0.16500 0.17355 0.18060 0.18842 0.19417 0.20077 0.20209 0.21061 0.21740 0.22917 0.23239 0.24086 0.24718 0.25709 0.25922 0.26758 0.27175 0.27972 0.28177 0.29256 0.30009 0.30313 0.30684 0.31235 0.32146 0.32980 0.33811 0.34208 0.35484 0.35785 0.36694 0.37157 0.38106 0.39014 0.39518 0.40258 0.40429 0.41835 0.42693 0.43674 0.43966 0.44395 0.46182 0.46776 0.47225 0.49008 0.49463 0.49730 0.50915 0.51785 0.52509 0.53724 0.54796 0.56446 0.58215 0.59758 0.60426 0.61112 0.62846 0.64195 0.65122 0.68293 0.68908 0.70102 0.71922 0.72017 0.72737 0.74065 0.77979 0.79197 0.79891 0.81442 0.82948 0.83516 0.84717 0.86871 0.88673 0.89505 0.90261 0.90578 0.93462 0.94548 0.95893 0.97048 0.99217 1.00913 1.04179 1.05792 1.07929 1.08913 1.09366 1.09592 1.11428 1.13904 1.16034 1.16931 1.17973 1.20858 1.22995 1.25176 1.27896 1.30359 1.35723 1.39375 1.40966 1.44821 1.47218 1.52900 1.63512 1.66418 1.75167 22.29672 22.39092 22.39781 22.49063 22.53356 22.56834 22.58419 22.58663 22.63702 22.65497 22.67114 22.70541 22.72379 22.78064 31.46387 31.46722 41.49785 41.53208 41.56585 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 O O O N N 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 -0.238282 -0.217353 -0.249807 -0.354020 -0.402342 0.147209 -0.549506 -0.401643 0.464906 -0.490985 0.109922 0.146430 -0.728109 -0.379695 -0.413431 -0.460887 -0.387977 0.476301 -0.070331 0.250381 0.224938 0.240275 0.211896 0.252551 0.268926 0.347205 0.214693 0.225362 0.242359 0.276483 0.237273 0.221827 0.306568 0.306102 0.172762 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 O O O N N C C C C C C C C C C C C C C -0.238282 -0.217353 -0.249807 -0.006815 -0.096241 0.147209 -0.074188 0.050528 0.464906 0.030492 0.109922 0.146430 -0.045695 -0.103211 -0.176158 -0.239060 -0.081410 0.476301 0.102431 0.00000 5.20577593e-01 -1.04763170e+00 2.54167825e-01 2.31822914e+02 7.11719684e+00 1.46808813e+02 -2.82294132e-01 -1.67735507e+01 1.50751494e+02 -12.1231 -1.6976 -0.0002 0.0006 0.0007 4.0159 28.6475 33.4931 71.0128 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.4063 33.4765 70.9695 83.8059 93.7027 120.1201 146.2779 152.0153 152.9789 182.0782 208.7514 256.6309 272.1292 297.1967 307.6565 336.5348 363.8976 379.0755 397.1261 412.7582 438.6312 464.6709 501.0059 543.9568 559.8246 561.3940 613.3435 634.7181 652.4288 684.2149 687.5935 736.5666 740.9797 764.7385 788.9790 812.0370 838.4938 840.4115 856.8657 867.5984 898.9756 947.0448 955.1376 967.3650 974.5649 991.6596 1005.3963 1030.9558 1057.0313 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