Gaussian 09 GINC-KIMIK2022 CBGUSER 000185536 EM64L-G09RevD.01 10-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 294.2250999999998 0 1 AuxInfo=1/0/N:10,11,12,13,18,19,20,14,21,16,17,15,5,6,8,9,7,2,3,4,1/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.2,16.2,17.2,18.1,20.1/rA:36SO1OO1NNN2N2N2CCCCC3C3C3C3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;;;s10;s10;s1s11;s2s5s12;s1s7;s6s15;s8s9s16;s5;s6s8;s7s9;s3s4s18;s10;s10;s11;s11;s12;s12;s13;s13;s5;s18;s18;s6;s19;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7941.inp" -scrdir="/scratch/" chk=000185536.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000185536 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 32 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 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 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 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 3 3 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 10 10 11 11 11 12 12 12 13 13 15 16 18 18 18 19 20 13 15 14 21 36 21 14 18 30 16 19 33 15 20 17 19 17 20 11 12 22 23 13 24 25 14 26 27 28 29 16 17 21 31 32 34 35 1.8243 1.7476 1.2166 1.3786 0.996 1.2047 1.4114 1.4695 1.018 1.3971 1.4102 1.0043 1.3396 1.3919 1.4021 1.3499 1.3722 1.3461 1.5354 1.5337 1.1099 1.1107 1.5215 1.1102 1.1102 1.5142 1.1101 1.1103 1.1087 1.1089 1.4097 1.4599 1.5142 1.1293 1.1195 1.0854 1.1031 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 21 14 14 18 16 16 19 15 17 17 11 11 11 12 12 22 10 10 10 13 13 24 10 10 10 14 14 26 1 1 1 11 11 28 2 2 5 1 1 7 6 6 15 8 8 9 5 5 5 21 21 31 6 6 8 7 7 9 3 3 4 1 3 5 5 5 6 6 6 7 8 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 18 18 18 19 19 19 20 20 20 21 21 21 15 36 18 30 30 19 33 33 20 19 20 12 22 23 22 23 23 13 24 25 24 25 25 14 26 27 26 27 27 11 28 29 28 29 29 5 12 12 7 16 16 15 17 17 9 16 16 21 31 32 31 32 32 8 34 34 9 35 35 4 18 18 104.5265 112.457 119.2866 121.6293 115.2581 106.3448 125.367 128.2882 118.3962 106.0266 115.4268 111.2798 110.5698 110.6029 109.6362 109.6023 104.9602 110.188 109.5837 109.6098 110.6721 110.658 106.0433 110.3802 110.0443 110.1413 110.4711 109.7195 105.9962 106.082 109.8604 109.9034 112.4746 112.4619 106.0867 120.1288 125.5254 114.276 120.4598 119.1865 120.3537 136.2643 106.0626 117.673 129.6516 108.8094 121.539 113.7189 109.9015 109.716 108.6301 108.5281 106.0509 112.7566 122.5 124.7434 126.6112 115.4978 117.8909 120.0126 111.343 128.6173 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 15 13 13 36 36 18 18 30 30 14 14 14 30 30 30 19 19 33 33 16 16 33 33 20 20 15 15 19 19 17 17 20 20 17 17 12 12 12 22 22 22 23 23 23 11 11 11 22 22 22 23 23 23 10 10 10 24 24 24 25 25 25 10 10 26 26 27 27 1 1 7 7 6 6 15 15 5 5 31 31 32 32 1 1 1 1 1 3 3 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 16 16 16 16 18 18 18 18 18 18 13 13 13 15 15 21 21 14 14 14 14 18 18 18 18 18 18 16 16 16 16 19 19 19 19 15 15 20 20 17 17 19 19 17 17 20 20 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 14 14 14 14 14 14 16 16 16 16 17 17 17 17 21 21 21 21 21 21 11 28 29 7 16 4 18 2 12 2 12 21 31 32 21 31 32 15 17 15 17 8 34 8 34 1 16 9 35 9 16 6 34 8 16 7 35 13 24 25 13 24 25 13 24 25 14 26 27 14 26 27 14 26 27 1 28 29 1 28 29 1 28 29 2 5 2 5 2 5 6 17 6 17 8 9 8 9 3 4 3 4 3 4 -178.7627 59.4251 -56.9414 0.2346 -179.7859 1.8072 -179.9265 9.6126 -173.2614 166.5416 -16.3323 108.4744 -13.5415 -129.7795 -49.8757 -171.8916 71.8704 179.9992 0.0013 0.0316 -179.9664 0.0043 -179.9982 179.9707 -0.0318 179.9778 -0.0014 -0.0132 179.9873 -179.9852 0.0085 -0.008 179.9945 179.9906 -0.0025 0.0147 -179.9858 -179.6741 58.3183 -57.6671 -57.5772 -179.5848 64.4298 58.2491 -63.7585 -179.7439 -178.2354 59.5774 -56.9267 59.1285 -63.0587 -179.5628 -55.5807 -177.7679 65.7279 -179.8524 -59.7271 59.9769 -58.4911 61.6342 -178.6618 58.7629 178.8882 -61.4078 5.243 -171.7027 127.1787 -49.767 -116.3159 66.7384 0.0347 -179.9675 -179.9858 0.012 -0.0061 179.9882 179.9955 -0.0102 17.2186 -164.7028 139.9356 -41.9858 -105.1847 72.8938 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 193 216 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 36 36 36 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= 12880 NPrTT= 65465 LenC2= 9310 LenP2D= 28992. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 2.01D-03 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Using GEDIIS/GDIIS optimizer. local minimum Step number 39 out of a maximum of 193 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00051 0.00138 0.00271 0.00302 0.00348 0.00429 0.00553 0.00918 0.01105 0.01611 0.01651 0.01683 0.01740 0.01866 0.01982 0.02016 0.02141 0.02228 0.03356 0.03527 0.03711 0.03793 0.04125 0.04240 0.04621 0.04749 0.04816 0.04941 0.04976 0.05178 0.05403 0.05519 0.06252 0.08074 0.08300 0.09261 0.10373 0.11110 0.11889 0.12189 0.12769 0.13077 0.14029 0.15020 0.15730 0.15918 0.16000 0.16145 0.19016 0.20661 0.21066 0.21798 0.22171 0.22687 0.22904 0.23318 0.23671 0.23930 0.24699 0.24956 0.25050 0.25277 0.26333 0.27276 0.27999 0.28568 0.29224 0.29295 0.30583 0.30833 0.31278 0.31511 0.32328 0.32560 0.32578 0.32596 0.32597 0.32630 0.32850 0.33226 0.33399 0.33694 0.35364 0.35591 0.37368 0.40737 0.42145 0.42818 0.43937 0.44880 0.45242 0.45957 0.47074 0.47214 0.48635 0.49137 0.50797 0.53516 0.54386 0.56521 0.88369 1.00101 RFO step: Lambda=-1.03546546D-07. 1 2 3 0.00228880 0.00000243 0.00000000 0.00000125 0.00000012 0.00000012 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 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 3.58974 3.44067 2.40179 2.65702 1.87945 2.35435 2.61390 2.76437 1.93053 2.63678 2.64718 1.92690 2.56321 2.60689 2.66280 2.53697 2.58682 2.56471 2.92302 2.92383 2.09394 2.09068 2.90144 2.09348 2.09075 2.89443 2.09234 2.09497 2.08537 2.08300 2.67098 2.71872 2.86635 2.09353 2.09363 2.05635 2.06661 1.75616 1.91756 2.10025 2.12657 2.05635 1.85962 2.21122 2.21235 2.07041 1.82439 1.98420 1.95401 1.91565 1.93136 1.90913 1.88615 1.86515 1.93767 1.91302 1.92018 1.91933 1.89792 1.87460 1.94834 1.92958 1.89874 1.94175 1.87372 1.86856 1.96776 1.81577 1.84461 1.96441 1.94313 1.92065 2.11657 2.14319 2.02337 2.11347 2.10225 2.06742 2.36910 1.83933 2.07476 2.22040 1.92178 2.14101 1.97921 1.93673 1.93583 1.88693 1.88658 1.83170 1.97966 2.13025 2.17328 2.22857 2.01689 2.03772 2.13875 1.95666 2.18777 -1.44655 2.70314 0.67987 -0.05311 3.09864 -0.00158 3.13972 0.01239 -3.11856 -3.12351 0.02872 -3.13222 1.02321 -1.00560 0.00390 -2.12385 2.13052 -3.14055 0.00087 0.00121 -3.14056 -0.00042 3.14130 3.14101 -0.00046 -3.12963 0.00200 -0.00323 3.13803 -3.14067 0.00079 -0.00023 3.14123 -3.14133 0.00041 0.00192 -3.13934 -3.11022 1.04912 -1.00845 -0.98662 -3.11047 1.11515 1.06769 -1.05616 -3.11373 -2.99432 1.11738 -0.92981 1.16152 -1.00996 -3.05715 -0.86298 -3.03447 1.20153 -3.11634 -1.06884 1.09711 -0.99619 1.05131 -3.06593 1.05194 3.09945 -1.01779 0.80611 -2.34630 2.97076 -0.18165 -1.27332 1.85746 -0.01005 3.13173 3.14143 0.00003 -0.00105 3.14042 3.14040 -0.00132 0.00193 -3.13996 2.15722 -0.98468 -2.15194 0.98935 0.00006 0.00004 -0.00007 0.00001 0.00000 -0.00004 -0.00005 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00005 0.00003 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00006 0.00000 0.00002 -0.00004 0.00002 0.00001 0.00000 0.00000 0.00002 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00004 0.00002 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0.00281 0.00275 -0.00011 -0.00002 -0.00011 -0.00002 0.00008 0.00011 0.00008 0.00011 -0.00036 0.00070 -0.00030 -0.00012 -0.00022 0.00009 -0.00011 -0.00013 0.00043 0.00008 -0.00010 -0.00029 -0.00030 -0.00025 -0.00026 -0.00041 -0.00037 -0.00038 -0.00035 -0.00031 -0.00032 0.00045 0.00031 0.00034 0.00062 0.00049 0.00052 0.00058 0.00044 0.00047 -0.00117 -0.00117 -0.00120 -0.00112 -0.00112 -0.00114 -0.00113 -0.00113 -0.00115 0.00026 0.00031 0.00029 0.00035 0.00034 0.00040 0.00043 0.00034 -0.00062 -0.00072 -0.00004 0.00025 0.00002 0.00032 -0.00066 -0.00021 -0.00058 -0.00012 -0.00027 0.00019 3.59000 3.44080 2.40171 2.65701 1.87945 2.35432 2.61378 2.76435 1.93051 2.63680 2.64716 1.92690 2.56318 2.60687 2.66278 2.53697 2.58681 2.56470 2.92298 2.92386 2.09399 2.09068 2.90145 2.09345 2.09078 2.89443 2.09234 2.09498 2.08531 2.08288 2.67103 2.71874 2.86633 2.09359 2.09358 2.05635 2.06661 1.75628 1.91754 2.10036 2.12630 2.05650 1.85965 2.21121 2.21233 2.07049 1.82445 1.98419 1.95394 1.91555 1.93149 1.90913 1.88616 1.86518 1.93761 1.91313 1.92013 1.91927 1.89801 1.87458 1.94835 1.92954 1.89870 1.94188 1.87365 1.86858 1.96770 1.81570 1.84486 1.96462 1.94275 1.92073 2.11656 2.14330 2.02327 2.11355 2.10223 2.06737 2.36914 1.83932 2.07472 2.22039 1.92174 2.14105 1.97925 1.93696 1.93525 1.88661 1.88702 1.83192 1.97961 2.13028 2.17330 2.22854 2.01694 2.03771 2.13879 1.95660 2.18779 -1.44737 2.70215 0.67871 -0.05413 3.09654 -0.00166 3.14009 0.01212 -3.11889 -3.12284 0.02934 -3.12873 1.02692 -1.00194 0.00648 -2.12104 2.13328 -3.14065 0.00085 0.00110 -3.14058 -0.00034 3.14140 3.14109 -0.00035 -3.12999 0.00270 -0.00353 3.13791 -3.14089 0.00089 -0.00034 3.14110 -3.14090 0.00049 0.00181 -3.13963 -3.11051 1.04887 -1.00871 -0.98703 -3.11083 1.11477 1.06734 -1.05646 -3.11405 -2.99387 1.11769 -0.92946 1.16215 -1.00948 -3.05663 -0.86241 -3.03403 1.20200 -3.11751 -1.07001 1.09591 -0.99731 1.05020 -3.06707 1.05082 3.09832 -1.01894 0.80636 -2.34599 2.97105 -0.18130 -1.27297 1.85786 -0.00962 3.13207 3.14081 -0.00068 -0.00110 3.14067 3.14042 -0.00100 0.00127 -3.14017 2.15664 -0.98480 -2.15221 0.98954 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000069 0.000016 0.007957 0.002289 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.185832e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 3 3 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 10 10 11 11 11 12 12 12 13 13 15 16 18 18 18 19 20 13 15 14 21 36 21 14 18 30 16 19 33 15 20 17 19 17 20 11 12 22 23 13 24 25 14 26 27 28 29 16 17 21 31 32 34 35 1.8996 1.8207 1.271 1.406 0.9946 1.2459 1.3832 1.4628 1.0216 1.3953 1.4008 1.0197 1.3564 1.3795 1.4091 1.3425 1.3689 1.3572 1.5468 1.5472 1.1081 1.1063 1.5354 1.1078 1.1064 1.5317 1.1072 1.1086 1.1035 1.1023 1.4134 1.4387 1.5168 1.1079 1.1079 1.0882 1.0936 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-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 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 13 21 14 14 18 16 16 19 15 17 17 11 11 11 12 12 22 10 10 10 13 13 24 10 10 10 14 14 26 1 1 1 11 11 28 2 2 5 1 1 7 6 6 15 8 8 9 5 5 5 21 21 31 6 6 8 7 7 9 3 3 4 1 3 5 5 5 6 6 6 7 8 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 18 18 18 19 19 19 20 20 20 21 21 21 15 36 18 30 30 19 33 33 20 19 20 12 22 23 22 23 23 13 24 25 24 25 25 14 26 27 26 27 27 11 28 29 28 29 29 5 12 12 7 16 16 15 17 17 9 16 16 21 31 32 31 32 32 8 34 34 9 35 35 4 18 18 100.6203 109.868 120.3356 121.8436 117.8201 106.5486 126.6933 126.7581 118.6257 104.5299 113.6862 111.9565 109.7587 110.6588 109.3852 108.0685 106.8652 111.0205 109.6079 110.0181 109.9697 108.7431 107.4069 111.6318 110.557 108.79 111.2541 107.3561 107.0608 112.7441 104.0362 105.6884 112.5527 111.333 110.0451 121.2707 122.7958 115.9305 121.093 120.4503 118.4542 135.7393 105.3858 118.8749 127.2195 110.1096 122.6709 113.4004 110.9664 110.9149 108.1134 108.0932 104.9486 113.426 122.0543 124.5196 127.6879 115.5591 116.753 122.5415 112.1084 125.3501 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 15 15 15 13 13 36 36 18 18 30 30 14 14 14 30 30 30 19 19 33 33 16 16 33 33 20 20 15 15 19 19 17 17 20 20 17 17 12 12 12 22 22 22 23 23 23 11 11 11 22 22 22 23 23 23 10 10 10 24 24 24 25 25 25 10 10 26 26 27 27 1 1 7 7 6 6 15 15 5 5 31 31 32 1 1 1 1 1 3 3 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 16 16 16 16 18 18 18 18 18 13 13 13 15 15 21 21 14 14 14 14 18 18 18 18 18 18 16 16 16 16 19 19 19 19 15 15 20 20 17 17 19 19 17 17 20 20 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 14 14 14 14 14 14 16 16 16 16 17 17 17 17 21 21 21 21 21 11 28 29 7 16 4 18 2 12 2 12 21 31 32 21 31 32 15 17 15 17 8 34 8 34 1 16 9 35 9 16 6 34 8 16 7 35 13 24 25 13 24 25 13 24 25 14 26 27 14 26 27 14 26 27 1 28 29 1 28 29 1 28 29 2 5 2 5 2 5 6 17 6 17 8 9 8 9 3 4 3 4 3 -82.881 154.8786 38.9535 -3.0429 177.5391 -0.0907 179.8926 0.7101 -178.6806 -178.9637 1.6457 -179.4631 58.6257 -57.6167 0.2236 -121.6877 122.07 -179.9401 0.0498 0.0691 -179.941 -0.0243 179.983 179.9665 -0.0262 -179.3148 0.1145 -0.185 179.7959 -179.947 0.0455 -0.0133 179.9792 -179.9849 0.0234 0.1098 -179.8709 -178.2022 60.1102 -57.78 -56.529 -178.2165 63.8933 61.1743 -60.5133 -178.4034 -171.562 64.021 -53.274 66.5504 -57.8666 -175.1616 -49.4452 -173.8622 68.8427 -178.5532 -61.2399 62.8596 -57.0775 60.2358 -175.6646 60.272 177.5853 -58.3152 46.1865 -134.4331 170.2121 -10.4075 -72.9556 106.4248 -0.5761 179.4351 179.9908 0.0019 -0.0604 179.9326 179.9315 -0.0755 0.1106 -179.9065 123.5993 -56.4178 -123.2971 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 294.2250999999998 AuxInfo=1/0/N:10,11,12,13,18,19,20,14,21,16,17,15,5,6,8,9,7,2,3,4,1/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.2,16.2,17.2,18.1,20.1/rA:36SO1OO1NNN2N2N2CCCCC3C3C3C3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;;;s10;s10;s1s11;s2s5s12;s1s7;s6s15;s8s9s16;s5;s6s8;s7s9;s3s4s18;s10;s10;s11;s11;s12;s12;s13;s13;s5;s18;s18;s6;s19;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.856491 0.000000 9.399115 4.252957 0.000000 10.832437 4.585648 2.239037 0.000000 7.662539 2.279439 2.637279 3.647269 0.000000 3.318915 10.163411 12.570901 14.098770 10.938922 0.000000 2.687345 7.689957 10.994247 12.038362 9.104136 3.753371 0.000000 5.047907 11.579511 14.386329 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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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 0.74101 1.22740 0.97712 1.00781 1.07435 0.82564 1.78975 1.79903 1.80915 0.21158 0.21054 0.20927 0.59749 0.71167 0.83650 0.26883 0.57843 0.88368 1.13243 0.85927 0.97040 0.83726 1.31342 1.07158 1.03256 0.44538 0.19515 0.36840 1.13230 0.85948 0.94916 0.86911 1.23275 1.16911 1.06704 0.46458 0.40161 0.29451 1.13246 0.85921 0.97635 0.82808 1.06119 1.13729 1.21062 0.25451 0.34373 0.39047 1.15919 0.83113 0.82468 0.72421 0.93369 0.98058 1.18791 0.09025 0.16805 0.48291 1.15917 0.83110 0.83335 0.72275 0.98680 1.00406 1.12649 0.12458 0.16955 0.43559 1.15971 0.83034 0.88160 0.75087 1.11631 0.94543 0.87739 0.19745 -0.05457 0.28448 1.15986 0.83024 0.89581 0.76033 1.10799 0.92101 0.86684 0.25971 -0.04284 0.26619 1.15976 0.83032 0.89278 0.72943 1.07150 1.00352 0.85162 0.07848 0.07457 0.26181 1.17427 0.81425 0.72311 0.61956 0.84372 0.88869 0.93246 0.03744 0.10499 0.22635 1.17426 0.81422 0.71969 0.62662 0.85703 0.88854 0.92559 0.04082 0.13443 0.16320 1.17423 0.81416 0.72313 0.65436 0.87031 0.89873 0.92420 0.10273 0.17435 0.21833 1.17430 0.81414 0.72370 0.77567 0.80987 0.89176 0.96234 0.07020 0.11993 0.33045 1.17454 0.81406 0.79261 0.22752 0.88887 0.87221 0.73176 0.04289 0.04174 0.15524 1.17429 0.81398 0.75156 0.60317 0.90892 0.89480 0.81485 0.08064 0.05602 0.23906 1.17424 0.81404 0.75472 0.30675 0.94134 0.82261 0.85456 -0.15518 0.00674 0.19436 1.17435 0.81412 0.77117 0.35693 0.86064 0.88789 0.82352 0.13603 0.03972 0.20754 1.17424 0.81428 0.72877 0.67178 0.81208 0.95390 0.89781 0.06388 0.21184 0.13462 1.17446 0.81418 0.78162 0.43958 0.81566 0.92463 0.80952 0.10343 0.13969 0.20871 1.17447 0.81424 0.78087 0.48537 0.83713 0.94508 0.77120 0.20269 0.16841 0.20935 1.17462 0.81399 0.81562 0.19228 0.83674 0.76686 0.85441 0.11581 0.10995 0.11358 0.51021 0.26918 0.50920 0.26263 0.51149 0.27762 0.51154 0.27706 0.50800 0.25469 0.50783 0.25764 0.50521 0.20764 0.50482 0.20769 0.49430 0.18537 0.48660 0.22033 0.50171 0.23739 0.49252 0.18256 0.51064 0.21953 0.51028 0.24290 0.46791 0.14456 -3.8659 -8.5015 -1.4274 9.4477 -173.0619 -123.1349 -125.2777 -3.3317 -3.7086 4.1978 -32.5704 17.3566 15.2138 -3.3317 -3.7086 4.1978 -255.6419 11.4931 -19.2202 36.6229 -348.1529 -42.9494 -52.3445 5.9356 -12.1968 -3.1640 -24784.4818 -898.8478 -345.1696 -96.2525 -396.0907 -193.5962 -72.7582 43.2565 -83.0418 -3285.3549 -3134.9535 -218.8787 261.3714 -49.8067 36.5951 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 294.2250999999998 AuxInfo=1/0/N:10,11,12,13,18,19,20,14,21,16,17,15,5,6,8,9,7,2,3,4,1/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.2,16.2,17.2,18.1,20.1/rA:36SO1OO1NNN2N2N2CCCCC3C3C3C3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;;;s10;s10;s1s11;s2s5s12;s1s7;s6s15;s8s9s16;s5;s6s8;s7s9;s3s4s18;s10;s10;s11;s11;s12;s12;s13;s13;s5;s18;s18;s6;s19;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.110589 0.000000 9.881082 4.851053 0.000000 11.416085 5.206697 2.326729 0.000000 7.805089 2.313821 2.627258 3.675320 0.000000 3.388251 10.192735 12.075101 13.931271 10.428617 0.000000 2.775896 7.374047 8.873607 10.641432 7.348702 3.748396 0.000000 5.138484 11.295331 12.365206 14.373450 11.125510 2.293467 4.149675 0.000000 4.682119 9.623995 10.318059 12.286026 9.242997 3.567856 2.456467 2.488542 0.000000 4.264949 2.978095 6.020327 7.252868 3.667198 7.251229 4.459724 8.348747 6.781271 0.000000 2.867246 4.416913 7.135323 8.601131 4.957576 5.778710 3.433315 7.019738 5.739501 1.546796 0.000000 5.430158 2.463784 4.793578 6.147369 2.472278 8.151596 5.416293 9.113665 7.511210 1.547226 2.564404 0.000000 1.899607 5.358232 8.377401 9.733780 6.176052 5.121629 2.957751 6.514978 5.370156 2.540419 1.535376 3.922474 0.000000 6.760042 1.270972 4.005357 4.893815 1.383214 9.610737 6.696131 10.541632 8.805662 2.546989 3.919627 1.531668 5.084769 0.000000 1.820725 7.850088 9.783299 11.531841 8.070414 2.601833 1.356391 3.653462 2.861443 4.872100 3.547015 5.887817 2.863287 7.264888 0.000000 2.814463 9.201957 10.894040 12.747673 9.317985 1.395326 2.380007 2.334385 2.463713 6.229290 4.847328 7.143521 4.225145 8.567185 1.413421 0.000000 4.146284 9.981405 11.102978 13.059768 9.815960 2.254322 2.755243 1.409091 1.368887 7.040253 5.782628 7.841502 5.289972 9.232806 2.455910 1.438686 0.000000 9.133240 2.787394 2.425477 2.457558 1.462843 11.844156 8.682719 12.530138 10.578379 4.903969 6.298828 3.842265 7.424411 2.469232 9.442613 10.717172 11.202290 0.000000 4.734400 11.355356 12.852491 14.807348 11.403950 1.400828 4.531493 1.342509 3.512181 8.401275 6.961698 9.222724 6.376047 10.690016 3.647236 2.241141 2.176483 12.828590 0.000000 4.052161 8.353218 9.199312 11.082403 8.019764 4.047725 1.379508 3.639516 1.357185 5.550117 4.650058 6.331070 4.318777 7.562784 2.352812 2.690915 2.282212 9.329205 4.410446 0.000000 10.220628 4.287441 1.406032 1.245869 2.490594 12.703136 9.460224 13.170210 11.125088 6.099719 7.403503 4.950233 8.575735 3.784910 10.325615 11.531898 11.863156 1.516806 13.582875 9.927049 0.000000 4.557805 3.296379 5.874797 7.089356 3.728321 7.410791 4.207582 8.291534 6.485174 1.108065 2.186143 2.181699 2.757610 2.843227 4.878471 6.260788 6.921502 4.873627 8.485779 5.172581 5.971343 0.000000 4.578743 2.610944 6.531715 7.456266 3.996585 7.799047 5.233576 9.088149 7.637549 1.106341 2.196374 2.163265 2.807929 2.685730 5.499192 6.871969 7.804243 5.029689 9.030973 6.413952 6.382845 1.778514 0.000000 3.030363 4.593951 7.518028 8.952315 5.278307 5.889664 4.198814 7.345810 6.373083 2.184019 1.107823 2.809113 2.178638 4.175115 4.017887 5.172513 6.229761 6.610536 7.121952 5.420955 7.757020 3.100097 2.535374 0.000000 3.039518 5.005435 6.918661 8.620428 5.049816 5.387947 2.846838 6.348771 4.947330 2.188219 1.106380 2.796316 2.161742 4.257552 3.147038 4.351913 5.097718 6.467769 6.434706 3.890171 7.391978 2.550415 3.109157 1.784567 0.000000 5.593612 3.354279 4.368638 6.073984 2.555017 7.958072 5.104010 8.671742 6.964203 2.196116 2.855157 1.107219 4.253645 2.191228 5.716748 6.884734 7.408238 4.016467 8.907346 5.825240 4.832509 2.514373 3.089311 3.224369 2.638000 0.000000 5.470623 2.846915 5.338327 6.657954 3.081992 8.156914 5.862849 9.282174 7.923376 2.174373 2.742712 1.108609 4.187458 2.141983 6.115497 7.293109 8.094672 4.372907 9.263758 6.841118 5.484888 3.089122 2.542031 2.528472 3.046024 1.781908 0.000000 2.417254 5.253147 8.837010 9.978673 6.464780 5.781522 3.972872 7.361960 6.358813 2.832813 2.207898 4.280335 1.103528 5.243365 3.752584 5.042216 6.198269 7.599943 7.100239 5.333763 8.869894 3.137503 2.650711 2.555503 3.102437 4.843951 4.466547 0.000000 2.440475 5.612139 8.302948 9.660845 6.257575 5.262494 2.483547 6.351146 4.906932 2.827106 2.191744 4.249539 1.102275 5.293684 2.791451 4.185174 5.041746 7.458421 6.399359 3.745076 8.529371 2.590364 3.210951 3.102945 2.504906 4.442833 4.755716 1.807386 0.000000 7.805231 3.238040 2.155920 3.834264 1.021592 10.170071 7.083151 10.697775 8.782738 3.922118 5.012764 2.641792 6.302201 2.109033 7.867627 9.036337 9.416006 2.139731 11.054206 7.616787 2.588544 3.933594 4.488472 5.369442 4.879463 2.279198 3.251632 6.751793 6.340054 0.000000 9.537655 2.786564 3.168237 2.761278 2.127680 12.350033 9.367809 13.181948 11.344618 5.320028 6.693655 4.207021 7.851315 2.784264 10.014958 11.294880 11.876319 1.107851 13.390158 10.106266 2.138434 5.474623 5.280893 6.844404 6.969746 4.555022 4.496226 7.921217 8.013982 2.885397 0.000000 9.214268 2.764484 3.166159 2.762488 2.127079 12.035721 8.749030 12.734415 10.713485 4.973965 6.467283 4.215461 7.411213 2.776841 9.550268 10.874511 11.369602 1.107903 13.044738 9.414888 2.138209 4.776247 4.975551 6.886719 6.727612 4.501296 4.884372 7.500949 7.344177 2.886706 1.757271 0.000000 3.227994 10.188165 12.409789 14.193721 10.611791 1.019672 4.318351 3.267013 4.523373 7.311497 5.803908 8.243714 5.098106 9.697220 3.021584 2.164941 3.248910 12.018710 2.170633 4.850165 12.963448 7.585611 7.741583 5.761501 5.575134 8.169316 8.146816 5.603001 5.409375 10.427315 12.445264 12.211589 0.000000 5.563896 12.302016 13.849444 15.817786 12.389635 2.182761 5.607235 2.154571 4.534492 9.364778 7.891346 10.170542 7.299026 11.654233 4.661266 3.278875 3.234012 13.823326 1.088172 5.490049 14.587450 9.501089 9.957285 7.961432 7.400196 9.874822 10.144672 7.958074 7.386610 12.041288 14.353286 14.060928 2.590699 0.000000 4.873529 8.195018 8.627226 10.495012 7.664032 5.139929 2.097806 4.556407 2.091447 5.586826 4.961347 6.267493 4.769036 7.358959 3.316009 3.783840 3.275734 8.899415 5.441637 1.093604 9.384425 5.038588 6.498807 5.846356 4.174983 5.674165 6.916103 5.775707 4.050963 7.215334 9.756663 8.946532 5.940532 6.508986 0.000000 10.741104 5.828611 0.994564 2.416940 3.621616 12.799598 9.590099 12.960697 10.880846 6.968313 8.039362 5.747894 9.277173 4.999853 10.544092 11.605742 11.724397 3.292022 13.510880 9.809282 1.979036 6.781898 7.510776 8.433525 7.753886 5.248656 6.274945 9.775248 9.163466 3.106733 3.954055 3.951566 13.177856 14.505351 9.178973 0.000000 0.6271901 0.0741516 0.0680684 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= 220 220 221 222 222 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 12880 NPrTT= 65465 LenC2= 9686 LenP2D= 30003. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 1.84D-03 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 226 226 226 227 227 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1362.06109907081 -1361.87174627569 0.189352795126 -1362.34176908182 -0.470022806136 -1362.31035675749 0.031412324327 -1362.43436884073 -0.124012083234 -1362.47946664910 -0.045097808376 -1362.48050300651 -0.001036357406 -1362.48069913424 -0.000196127731 -1362.48072695728 -0.000027823037 -1362.48066608160 0.000060875676 -1362.48066483944 0.000001242159 -1362.48066652492 -0.000001685473 -1362.48066651278 0.000000012141 -1362.48066654930 -0.000000036524 -1362.48066655199 -0.000000002690 -1362.48066655211 -0.000000000115 -1362.48066655208 0.000000000030 -1362.48066655210 -0.000000000025 -1362.48066655 18 1.357681939087e+03 -6.404508195108e+03 2.081119530893e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604236. IVT= 206110 IEndB= 206110 NGot= 939524096 MDV= 462638861 LenX= 462638861 LenY= 462576916 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.52097278e+00 -3.34474850e+00 -5.61571638e-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 36 16 8 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.003802092 -0.031763533 -0.007463264 0.006252288 0.070351577 0.005796684 0.015516261 -0.024553815 -0.011413908 -0.054160836 0.044643514 -0.009287203 -0.003362154 0.011282803 -0.001124203 0.009663137 0.019044417 0.004108781 0.006481838 0.022405459 0.005025279 0.006812636 -0.003970777 -0.001348115 0.013489820 -0.000495204 -0.000852475 0.000346748 0.003584820 -0.000461768 -0.008435221 -0.001860399 0.000201698 0.006917734 -0.003109556 -0.001559062 -0.007710705 0.019134491 0.004976915 -0.020645434 -0.068819491 -0.000221521 0.012173607 -0.001027648 -0.000945977 0.018046601 0.011152767 0.001778521 -0.020328276 -0.014465926 -0.002366778 0.003300512 0.007715988 0.015977310 -0.007593368 0.010842337 0.003052584 -0.011111534 -0.002805266 -0.000076249 0.034184960 -0.025443955 0.010064053 -0.000029522 -0.002179402 -0.001227151 0.000013843 -0.003019880 0.000833227 0.000853864 0.001408338 0.000162972 0.001155451 0.001323317 0.000275886 -0.001724461 0.001592480 -0.000372292 -0.000561443 0.000956268 0.000100371 0.000657251 -0.004405442 0.000578067 0.000552714 -0.003808231 -0.002590025 0.004450567 -0.003425810 -0.000401151 0.001033107 -0.015770426 -0.003886004 0.000826819 0.002662610 -0.006411196 -0.005110071 -0.013137984 -0.002943325 0.001012495 -0.001176178 -0.000339621 0.001670187 -0.006183964 -0.001596902 -0.000837323 0.003321702 0.003955840 0.070351577 0.014833815 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1362.50020738953 -1362.50135094878 -0.001143559243 -1362.50135570152 -0.000004752741 -1362.50135800387 -0.000002302352 -1362.50145844358 -0.000100439708 -1362.50145708881 0.000001354766 -1362.50145887935 -0.000001790539 -1362.50145885336 0.000000025988 -1362.50145891762 -0.000000064257 -1362.50145891879 -0.000000001171 -1362.50145891903 -0.000000000234 -1362.50145891904 -0.000000000011 -1362.50145891904 -0.000000000003 -1362.50145892 13 1.357118710172e+03 -6.429569998744e+03 2.093935350387e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604236. IVT= 206110 IEndB= 206110 NGot= 939524096 MDV= 462638861 LenX= 462638861 LenY= 462576916 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.110725 -18.839545 -18.791316 -18.736310 -14.087656 -14.038542 -14.021237 -14.015255 -14.014279 -10.066135 -10.006201 -9.998995 -9.993152 -9.979977 -9.977700 -9.972870 -9.969325 -9.939740 -9.916519 -9.907536 -9.905041 -7.712143 -5.735286 -5.729800 -5.722144 -1.043322 -0.971572 -0.964337 -0.951266 -0.913996 -0.856835 -0.851312 -0.816466 -0.757417 -0.737689 -0.719934 -0.700527 -0.662874 -0.620300 -0.609624 -0.596802 -0.589928 -0.569743 -0.544030 -0.532493 -0.529144 -0.495097 -0.488632 -0.467689 -0.455393 -0.447209 -0.439798 -0.434861 -0.432927 -0.426203 -0.416316 -0.410416 -0.393241 -0.385735 -0.384758 -0.372313 -0.366557 -0.364783 -0.361667 -0.340806 -0.330093 -0.326651 -0.320194 -0.307988 -0.302180 -0.293872 -0.293524 -0.263495 -0.261714 -0.259323 -0.255998 -0.241147 -0.228183 -0.215316 -0.212861 -0.206976 -0.090095 -0.074260 -0.059275 -0.030981 -0.021028 -0.018572 0.009466 0.011374 0.041823 0.058307 0.075404 0.083871 0.085499 0.087331 0.095999 0.103589 0.121140 0.121850 0.125767 0.132177 0.139614 0.145941 0.150195 0.153003 0.162699 0.169405 0.171121 0.179421 0.183953 0.187892 0.197883 0.205330 0.207232 0.210199 0.217501 0.220454 0.225561 0.235366 0.241870 0.246458 0.251479 0.261195 0.269186 0.275521 0.276213 0.287679 0.290032 0.295017 0.298759 0.310021 0.317018 0.322910 0.329296 0.332956 0.342551 0.343177 0.352288 0.365577 0.370201 0.377946 0.383632 0.391920 0.396923 0.403494 0.412012 0.424846 0.433140 0.445578 0.452638 0.455017 0.459865 0.469385 0.474525 0.495936 0.503174 0.508843 0.513563 0.536855 0.547825 0.552530 0.558257 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1.13235 0.85943 0.95169 0.88267 1.19650 1.18721 1.06656 0.43491 0.43533 0.30251 1.13256 0.85912 0.98000 0.85349 1.04903 1.09725 1.22473 0.22304 0.38520 0.40978 1.15916 0.83116 0.82593 0.70383 0.96019 1.11731 1.03877 0.14606 0.38508 0.23015 1.15917 0.83109 0.83272 0.72553 0.99883 1.11008 1.00795 0.16267 0.39544 0.17296 1.15972 0.83036 0.88078 0.75079 1.10221 0.91287 0.92150 0.28481 0.30014 -0.14050 1.15988 0.83020 0.89855 0.76444 0.95267 0.87976 1.05848 0.10964 0.24427 0.12427 1.15982 0.83025 0.89731 0.74093 0.92427 0.85490 1.13249 -0.04583 0.20979 0.25162 1.17429 0.81427 0.72416 0.62294 0.84625 0.87755 0.93393 0.04750 0.11789 0.20354 1.17430 0.81424 0.72587 0.60139 0.85032 0.87729 0.93151 0.03093 0.11961 0.16920 1.17426 0.81416 0.72388 0.66511 0.85586 0.89411 0.92827 0.08912 0.16551 0.22976 1.17439 0.81412 0.72343 0.80531 0.75833 0.90105 0.96286 0.09786 0.18462 0.26880 1.17457 0.81407 0.79028 0.25404 0.89259 0.77317 0.80439 0.06183 0.11742 0.06302 1.17437 0.81402 0.74512 0.63837 0.87969 0.81135 0.87711 0.15000 0.23084 -0.00312 1.17424 0.81402 0.75619 0.30289 0.87688 0.86122 0.88757 -0.10661 0.14675 -0.02273 1.17434 0.81408 0.77283 0.35528 0.86292 0.82862 0.88909 0.01662 0.17819 0.18905 1.17423 0.81431 0.73688 0.62892 0.80055 0.95750 0.91582 0.04807 0.18760 0.12326 1.17444 0.81417 0.78199 0.43661 0.90034 0.82074 0.83715 0.13036 0.19455 0.12619 1.17446 0.81423 0.78156 0.47904 0.87782 0.78737 0.89446 0.18973 0.20726 0.18981 1.17469 0.81396 0.81135 0.24091 0.84595 0.73797 0.83591 0.08110 0.14616 0.13031 0.51262 0.27900 0.50958 0.25201 0.51181 0.28340 0.51155 0.25149 0.51340 0.27375 0.50747 0.25970 0.50960 0.22500 0.50353 0.20086 0.48491 0.16287 0.50151 0.21857 0.50128 0.21688 0.48505 0.18430 0.51008 0.22165 0.51492 0.23656 0.46826 0.13642 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 S O O O N N N N N C C C C C C C C C C C C H H H H H H H H H H H H H H H 0.199635 -0.273702 -0.449163 -0.214210 -0.397631 -0.396444 -0.002684 -0.022163 0.044456 -0.362315 -0.294641 -0.540044 -0.690761 0.254604 -0.317739 0.309583 -0.081029 -0.387136 -0.216550 -0.395733 0.181686 0.208380 0.238403 0.204792 0.236964 0.212851 0.232827 0.265401 0.295610 0.352223 0.279920 0.281845 0.330651 0.268272 0.248525 0.395314 0.00000 3.13082708e-01 -1.08958510e+00 -8.84870272e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7958 -2.7694 -2.2491 3.6554 -147.8643 -127.1897 -137.4419 9.0526 -45.1686 4.1504 -10.3656 10.3090 0.0567 9.0526 -45.1686 4.1504 322.6596 74.7365 -55.1843 -7.6927 -94.9140 -153.3035 -74.0475 15.2920 -15.7410 51.6463 -18624.4333 -511.8205 -1808.6847 402.2963 -965.5244 199.7001 163.5013 -381.4344 149.5000 -2668.8207 -3291.1624 -365.2889 128.1467 -68.2263 257.3776 0 -1362.5014589 3.468E-9 2.305E-5 -7.706599,7.6644605,0.0421385,6.7303959,-33.5817709,3.0857397 C01 [X(C12H15N5O3S1)] 0.3130827 -1.0895851 -0.8848703 @ 0.000033936 -0.000034417 -0.000036186 0.000011862 -0.000031468 0.000062361 0.000001462 -0.000015295 0.000008351 0.000030166 -0.000029004 -0.000008907 -0.000009334 0.000042355 -0.000052428 0.000006632 -0.000011530 0.000016790 0.000021283 -0.000043690 0.000011493 -0.000020501 0.000003723 -0.000012647 -0.000001455 -0.000002268 0.000000758 0.000012902 0.000006425 -0.000017569 -0.000012728 -0.000016905 0.000026957 -0.000011868 -0.000016564 0.000028309 -0.000030557 0.000073706 0.000005851 -0.000029498 0.000018932 -0.000040951 -0.000002504 0.000090057 0.000022646 0.000013803 -0.000025776 -0.000005390 -0.000009154 -0.000004882 0.000010381 -0.000026392 -0.000010496 0.000019424 0.000015564 0.000004290 -0.000016253 -0.000004369 0.000007613 0.000000897 -0.000050858 0.000017706 -0.000001711 0.000007714 0.000008504 0.000019106 -0.000003590 0.000008900 0.000006658 0.000007713 0.000020288 0.000000144 -0.000001399 -0.000002153 -0.000000397 0.000010324 0.000001910 -0.000002378 -0.000000151 0.000002647 -0.000008410 0.000017252 0.000004994 0.000010827 -0.000053882 -0.000035269 -0.000026847 0.000028400 0.000004132 -0.000019488 -0.000009237 -0.000019458 0.000004753 0.000055355 -0.000002697 -0.000002290 -0.000001060 -0.000000891 -0.000003393 0.000003179 0.000007039 -0.000002442 0.000000951 -0.000009764 0.000007285 0.000000038 -0.000010694 -0.000005300 294.2250999999998 AuxInfo=1/0/N:10,11,12,13,18,19,20,14,21,16,17,15,5,6,8,9,7,2,3,4,1/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.2,16.2,17.2,18.1,20.1/rA:36SO1OO1NNN2N2N2CCCCC3C3C3C3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;;;s10;s10;s1s11;s2s5s12;s1s7;s6s15;s8s9s16;s5;s6s8;s7s9;s3s4s18;s10;s10;s11;s11;s12;s12;s13;s13;s5;s18;s18;s6;s19;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000185536 EM64L-G09RevD.01 10-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C12H15N5O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 294.2250999999998 0 1 AuxInfo=1/0/N:10,11,12,13,18,19,20,14,21,16,17,15,5,6,8,9,7,2,3,4,1/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.2,16.2,17.2,18.1,20.1/rA:36SO1OO1NNN2N2N2CCCCC3C3C3C3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;;;s10;s10;s1s11;s2s5s12;s1s7;s6s15;s8s9s16;s5;s6s8;s7s9;s3s4s18;s10;s10;s11;s11;s12;s12;s13;s13;s5;s18;s18;s6;s19;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20922.inp" -scrdir="/scratch/" chk=000185536-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 000185536 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 32 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 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 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 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000143 0.000045 0.077706 0.028804 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.197475e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1616.0144316637 248 576 248 81 81 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 36 36 36 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 294.2250999999998 AuxInfo=1/0/N:10,11,12,13,18,19,20,14,21,16,17,15,5,6,8,9,7,2,3,4,1/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.2,16.2,17.2,18.1,20.1/rA:36SO1OO1NNN2N2N2CCCCC3C3C3C3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;;;s10;s10;s1s11;s2s5s12;s1s7;s6s15;s8s9s16;s5;s6s8;s7s9;s3s4s18;s10;s10;s11;s11;s12;s12;s13;s13;s5;s18;s18;s6;s19;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.110590 0.000000 9.881082 4.851053 0.000000 11.416086 5.206697 2.326730 0.000000 7.805089 2.313821 2.627258 3.675321 0.000000 3.388251 10.192735 12.075101 13.931272 10.428617 0.000000 2.775896 7.374047 8.873606 10.641432 7.348701 3.748397 0.000000 5.138484 11.295331 12.365205 14.373451 11.125510 2.293468 4.149675 0.000000 4.682119 9.623995 10.318058 12.286027 9.242997 3.567856 2.456468 2.488542 0.000000 4.264949 2.978096 6.020327 7.252869 3.667198 7.251229 4.459723 8.348747 6.781270 0.000000 2.867246 4.416913 7.135323 8.601131 4.957576 5.778710 3.433314 7.019737 5.739501 1.546796 0.000000 5.430158 2.463784 4.793578 6.147369 2.472277 8.151596 5.416293 9.113665 7.511210 1.547226 2.564404 0.000000 1.899607 5.358232 8.377401 9.733781 6.176052 5.121629 2.957751 6.514978 5.370156 2.540419 1.535376 3.922474 0.000000 6.760043 1.270971 4.005357 4.893815 1.383213 9.610738 6.696131 10.541632 8.805662 2.546990 3.919627 1.531668 5.084770 0.000000 1.820726 7.850089 9.783299 11.531842 8.070414 2.601833 1.356391 3.653462 2.861442 4.872100 3.547015 5.887816 2.863287 7.264888 0.000000 2.814463 9.201957 10.894040 12.747674 9.317984 1.395326 2.380007 2.334385 2.463713 6.229289 4.847327 7.143521 4.225145 8.567185 1.413421 0.000000 4.146284 9.981405 11.102977 13.059768 9.815959 2.254322 2.755243 1.409091 1.368887 7.040252 5.782628 7.841502 5.289972 9.232807 2.455910 1.438686 0.000000 9.133241 2.787394 2.425478 2.457558 1.462843 11.844157 8.682718 12.530138 10.578379 4.903969 6.298828 3.842265 7.424411 2.469231 9.442614 10.717172 11.202291 0.000000 4.734400 11.355357 12.852491 14.807348 11.403950 1.400829 4.531493 1.342510 3.512181 8.401275 6.961699 9.222724 6.376047 10.690017 3.647236 2.241142 2.176483 12.828591 0.000000 4.052161 8.353219 9.199312 11.082404 8.019763 4.047725 1.379508 3.639516 1.357185 5.550116 4.650058 6.331069 4.318777 7.562784 2.352811 2.690914 2.282211 9.329206 4.410446 0.000000 10.220628 4.287441 1.406033 1.245870 2.490594 12.703136 9.460224 13.170210 11.125088 6.099719 7.403503 4.950233 8.575735 3.784909 10.325615 11.531898 11.863156 1.516806 13.582876 9.927050 0.000000 4.557805 3.296380 5.874797 7.089357 3.728321 7.410790 4.207582 8.291534 6.485174 1.108064 2.186142 2.181698 2.757609 2.843227 4.878471 6.260788 6.921502 4.873627 8.485780 5.172581 5.971343 0.000000 4.578744 2.610944 6.531714 7.456265 3.996584 7.799047 5.233575 9.088149 7.637548 1.106340 2.196374 2.163264 2.807929 2.685730 5.499192 6.871969 7.804243 5.029689 9.030973 6.413951 6.382845 1.778514 0.000000 3.030363 4.593952 7.518028 8.952315 5.278307 5.889664 4.198814 7.345810 6.373083 2.184019 1.107824 2.809113 2.178637 4.175115 4.017887 5.172513 6.229761 6.610536 7.121952 5.420954 7.757020 3.100096 2.535373 0.000000 3.039519 5.005436 6.918660 8.620428 5.049815 5.387947 2.846838 6.348771 4.947329 2.188219 1.106380 2.796316 2.161743 4.257552 3.147038 4.351913 5.097718 6.467769 6.434706 3.890170 7.391978 2.550415 3.109157 1.784568 0.000000 5.593612 3.354279 4.368637 6.073984 2.555016 7.958072 5.104009 8.671742 6.964202 2.196116 2.855157 1.107219 4.253645 2.191228 5.716748 6.884734 7.408238 4.016467 8.907346 5.825240 4.832509 2.514372 3.089310 3.224369 2.638000 0.000000 5.470623 2.846915 5.338327 6.657954 3.081991 8.156914 5.862849 9.282174 7.923376 2.174373 2.742712 1.108609 4.187458 2.141984 6.115497 7.293109 8.094671 4.372907 9.263758 6.841118 5.484888 3.089121 2.542030 2.528472 3.046024 1.781908 0.000000 2.417254 5.253147 8.837010 9.978673 6.464779 5.781522 3.972872 7.361960 6.358813 2.832812 2.207898 4.280334 1.103528 5.243365 3.752585 5.042216 6.198269 7.599942 7.100239 5.333763 8.869893 3.137502 2.650711 2.555502 3.102438 4.843950 4.466547 0.000000 2.440476 5.612139 8.302948 9.660845 6.257575 5.262494 2.483546 6.351146 4.906932 2.827106 2.191744 4.249539 1.102276 5.293685 2.791452 4.185174 5.041746 7.458421 6.399360 3.745076 8.529371 2.590364 3.210951 3.102946 2.504907 4.442833 4.755716 1.807386 0.000000 7.805232 3.238039 2.155919 3.834264 1.021592 10.170072 7.083151 10.697776 8.782738 3.922118 5.012764 2.641792 6.302201 2.109033 7.867628 9.036337 9.416007 2.139731 11.054207 7.616788 2.588544 3.933595 4.488471 5.369442 4.879463 2.279198 3.251632 6.751793 6.340055 0.000000 9.537656 2.786564 3.168238 2.761278 2.127680 12.350033 9.367809 13.181948 11.344617 5.320028 6.693655 4.207021 7.851315 2.784264 10.014958 11.294880 11.876318 1.107850 13.390159 10.106266 2.138433 5.474623 5.280892 6.844404 6.969746 4.555022 4.496226 7.921217 8.013982 2.885397 0.000000 9.214268 2.764484 3.166159 2.762488 2.127079 12.035721 8.749029 12.734415 10.713484 4.973964 6.467283 4.215461 7.411213 2.776841 9.550268 10.874511 11.369602 1.107902 13.044738 9.414888 2.138208 4.776247 4.975551 6.886719 6.727612 4.501296 4.884371 7.500949 7.344177 2.886706 1.757270 0.000000 3.227994 10.188165 12.409788 14.193721 10.611790 1.019671 4.318351 3.267013 4.523372 7.311496 5.803907 8.243714 5.098106 9.697219 3.021584 2.164940 3.248910 12.018710 2.170633 4.850164 12.963448 7.585610 7.741582 5.761500 5.575134 8.169316 8.146815 5.603001 5.409374 10.427314 12.445263 12.211589 0.000000 5.563896 12.302016 13.849443 15.817786 12.389634 2.182761 5.607235 2.154571 4.534492 9.364778 7.891345 10.170541 7.299026 11.654233 4.661265 3.278875 3.234012 13.823326 1.088171 5.490048 14.587450 9.501088 9.957285 7.961432 7.400196 9.874822 10.144672 7.958075 7.386610 12.041288 14.353285 14.060927 2.590699 0.000000 4.873529 8.195019 8.627225 10.495012 7.664032 5.139930 2.097806 4.556408 2.091447 5.586825 4.961347 6.267493 4.769037 7.358959 3.316009 3.783841 3.275734 8.899415 5.441638 1.093604 9.384425 5.038588 6.498807 5.846356 4.174983 5.674165 6.916103 5.775707 4.050963 7.215334 9.756663 8.946532 5.940532 6.508986 0.000000 10.741105 5.828610 0.994564 2.416940 3.621616 12.799599 9.590099 12.960697 10.880845 6.968313 8.039362 5.747893 9.277173 4.999852 10.544092 11.605742 11.724397 3.292022 13.510880 9.809282 1.979036 6.781898 7.510775 8.433525 7.753885 5.248656 6.274944 9.775248 9.163465 3.106733 3.954055 3.951565 13.177855 14.505351 9.178973 0.000000 C12H15N5O3S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 294.2250999999998 AuxInfo=1/0/N:10,11,12,13,18,19,20,14,21,16,17,15,5,6,8,9,7,2,3,4,1/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.2,16.2,17.2,18.1,20.1/rA:36SO1OO1NNN2N2N2CCCCC3C3C3C3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;;;s10;s10;s1s11;s2s5s12;s1s7;s6s15;s8s9s16;s5;s6s8;s7s9;s3s4s18;s10;s10;s11;s11;s12;s12;s13;s13;s5;s18;s18;s6;s19;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6271901 0.0741516 0.0680684 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= 12880 NPrTT= 65465 LenC2= 9686 LenP2D= 30003. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 1.84D-03 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 226 226 226 226 226 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1362.06858464821 -1361.29275554070 0.775829107515 -1362.03347953097 -0.740723990266 -1362.42657443670 -0.393094905735 -1362.40963499553 0.016939441168 -1362.49088531205 -0.081250316520 -1362.50074316231 -0.009857850256 -1362.50122691607 -0.000483753758 -1362.50133716668 -0.000110250609 -1362.50135634025 -0.000019173572 -1362.50147580901 -0.000119468760 -1362.50147463431 0.000001174692 -1362.50147625943 -0.000001625115 -1362.50147622010 0.000000039325 -1362.50147630088 -0.000000080780 -1362.50147630419 -0.000000003309 -1362.50147630451 -0.000000000315 -1362.50147630450 0.000000000004 -1362.50147630454 -0.000000000040 -1362.50147630 19 1.357118612866e+03 -6.429569705918e+03 2.093935185084e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=484604644. IVT= 206518 IEndB= 206518 NGot= 939524096 MDV= 462638453 LenX= 462638453 LenY= 462576508 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= 30876 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 939523484 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=484409030. 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.35D-14 1.00D-09 XBig12= 4.41D+02 1.10D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.35D-14 1.00D-09 XBig12= 2.05D+02 3.21D+00. 108 vectors produced by pass 2 Test12= 1.35D-14 1.00D-09 XBig12= 1.55D+00 1.22D-01. 108 vectors produced by pass 3 Test12= 1.35D-14 1.00D-09 XBig12= 1.20D-03 3.29D-03. 85 vectors produced by pass 4 Test12= 1.35D-14 1.00D-09 XBig12= 3.03D-07 5.25D-05. 19 vectors produced by pass 5 Test12= 1.35D-14 1.00D-09 XBig12= 2.93D-11 3.36D-07. 2 vectors produced by pass 6 Test12= 1.35D-14 1.00D-09 XBig12= 2.81D-15 4.84D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 538 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 194.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 267.244 -13.753 199.711 32.410 4.909 117.190 424.050 -34.799 439.147 85.713 22.154 209.555 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2410.800S 2017-10-10T16:08:07.000+02:00 -88.11072 -18.83954 -18.79132 -18.73631 -14.08766 -14.03854 -14.02124 -14.01525 -14.01428 -10.06613 -10.00620 -9.99900 -9.99315 -9.97998 -9.97772 -9.97287 -9.96932 -9.93974 -9.91652 -9.90753 -9.90504 -7.71214 -5.73529 -5.72980 -5.72214 -1.04332 -0.97158 -0.96434 -0.95127 -0.91400 -0.85683 -0.85132 -0.81647 -0.75742 -0.73769 -0.71994 -0.70053 -0.66287 -0.62030 -0.60963 -0.59680 -0.58993 -0.56974 -0.54403 -0.53249 -0.52915 -0.49509 -0.48863 -0.46769 -0.45539 -0.44721 -0.43980 -0.43486 -0.43293 -0.42620 -0.41632 -0.41042 -0.39324 -0.38574 -0.38475 -0.37231 -0.36656 -0.36478 -0.36167 -0.34081 -0.33009 -0.32665 -0.32019 -0.30799 -0.30218 -0.29387 -0.29352 -0.26350 -0.26171 -0.25932 -0.25601 -0.24115 -0.22818 -0.21532 -0.21286 -0.20698 -0.09010 -0.07426 -0.05928 -0.03098 -0.02103 -0.01858 0.00946 0.01137 0.04182 0.05831 0.07541 0.08386 0.08549 0.08732 0.09600 0.10359 0.12114 0.12184 0.12576 0.13218 0.13961 0.14594 0.15019 0.15300 0.16269 0.16940 0.17112 0.17942 0.18395 0.18789 0.19788 0.20532 0.20722 0.21019 0.21749 0.22046 0.22555 0.23537 0.24188 0.24644 0.25146 0.26119 0.26918 0.27551 0.27621 0.28767 0.29002 0.29501 0.29876 0.31003 0.31700 0.32283 0.32927 0.33294 0.34255 0.34319 0.35230 0.36559 0.37020 0.37795 0.38363 0.39192 0.39690 0.40349 0.41200 0.42485 0.43312 0.44557 0.45263 0.45500 0.45986 0.46939 0.47453 0.49593 0.50317 0.50885 0.51357 0.53685 0.54782 0.55253 0.55826 0.57113 0.57499 0.57883 0.58591 0.59513 0.61107 0.61997 0.63672 0.64307 0.64742 0.69096 0.69947 0.70188 0.71133 0.72028 0.73124 0.75942 0.76268 0.76451 0.79273 0.80069 0.80799 0.81154 0.81844 0.82700 0.84179 0.85762 0.86640 0.88832 0.89748 0.91533 0.93414 0.94216 0.96981 0.98848 0.99165 1.00976 1.01593 1.03838 1.05439 1.07499 1.07812 1.11240 1.13668 1.14438 1.15002 1.17535 1.17892 1.20794 1.21939 1.25036 1.34557 1.35319 1.38950 1.40817 1.41814 1.46124 1.47733 1.55733 1.64950 1.69234 5.11382 5.13353 5.25297 7.47693 22.33071 22.35562 22.42204 22.43414 22.47879 22.52422 22.55607 22.56888 22.58637 22.64529 22.66292 22.68512 31.43702 31.47669 31.48308 31.51272 31.53842 41.41661 41.50219 41.55865 191.73771 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 S O O O N N N N N C C C C C C C C C C C C H H H H H H H H H H H H H H H 0.199721 -0.273698 -0.449148 -0.214204 -0.397518 -0.396389 -0.002718 -0.022159 0.044433 -0.362286 -0.294733 -0.540164 -0.690774 0.254537 -0.317691 0.309332 -0.081035 -0.387103 -0.216504 -0.395572 0.181665 0.208386 0.238397 0.204795 0.237000 0.212890 0.232862 0.265402 0.295643 0.352210 0.279901 0.281827 0.330649 0.268241 0.248495 0.395309 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 S O O O N N N N N C C C C C C C C C C C C 0.199721 -0.273698 -0.053839 -0.214204 -0.045307 -0.065741 -0.002718 -0.022159 0.044433 0.084497 0.147062 -0.094412 -0.129728 0.254537 -0.317691 0.309332 -0.081035 0.174625 0.051737 -0.147077 0.181665 0.00000 -3.59625010e-01 -6.06590391e-01 -1.25332266e+00 2.67243788e+02 -1.37530693e+01 1.99710855e+02 3.24097340e+01 4.90900684e+00 1.17189922e+02 -2.7838 -0.0011 -0.0010 0.0014 2.7200 5.0862 11.7226 13.0814 18.9993 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.8775 13.0620 18.9600 30.8526 41.6511 45.1434 69.0142 97.1684 110.4252 118.9583 137.0078 143.2947 174.2810 195.9994 220.8771 248.3221 267.6741 278.5242 285.7366 377.4247 385.2551 391.8627 490.7461 500.5958 511.8762 538.8192 544.1007 574.2637 587.2009 602.0273 614.3187 621.1444 649.6363 651.4336 652.7045 678.6390 713.8994 730.0276 771.0008 793.0433 797.5904 819.7938 842.1082 887.5679 903.8384 922.2828 924.7214 940.4736 978.5365 1026.0480 1044.0305 1058.0245 1073.7344 1074.7069 1080.7214 1103.2336 1121.6293 1141.1701 1166.8322 1207.1541 1215.1666 1228.5963 1236.6709 1255.7299 1268.8226 1277.4773 1294.8161 1297.1201 1302.0773 1307.7490 1322.7250 1337.4958 1344.2655 1348.7215 1355.1722 1404.6229 1423.3595 1433.2811 1447.3479 1458.2112 1466.6184 1478.6769 1483.2755 1489.9899 1579.7359 1609.5484 1685.3989 2977.6333 2984.3142 2991.1073 2994.1485 3027.1919 3027.6995 3031.1707 3042.3570 3066.7316 3112.0078 3170.1436 3237.6065 3530.6013 3558.0710 3582.6354 7.1818 7.1945 6.2916 6.1761 4.7250 7.5212 3.9546 3.4272 3.0162 4.2124 3.1162 8.0774 2.9184 3.1431 6.2877 4.5005 5.7847 5.8675 5.1440 4.3353 5.2121 9.5910 1.8987 6.6417 3.9871 5.1981 4.2016 9.3274 1.8158 4.7296 1.6674 1.5210 2.5451 7.4863 1.4765 5.9078 4.5521 1.1240 1.3133 7.2703 10.2859 4.5982 1.5219 1.4422 7.7507 1.4337 7.0529 5.9664 2.0373 4.4814 3.9903 1.7007 2.1399 2.6051 2.0749 1.7418 4.0578 1.8930 3.8527 1.0999 1.5050 1.2761 2.6328 1.3228 3.3890 1.4490 1.1667 1.3304 4.4886 1.7007 1.4008 2.6427 1.5474 2.7534 1.6113 1.7008 1.1115 3.2936 1.1002 1.1001 1.0797 2.1403 1.0968 8.6290 8.0985 6.8112 9.2355 1.0593 1.0607 1.0602 1.0595 1.0991 1.0967 1.0608 1.1009 1.1041 1.1073 1.0921 1.0991 1.0644 1.0785 1.0824 0.0005 0.0007 0.0013 0.0035 0.0048 0.0090 0.0111 0.0191 0.0217 0.0351 0.0345 0.0977 0.0522 0.0711 0.1807 0.1635 0.2442 0.2682 0.2474 0.3639 0.4558 0.8677 0.2694 0.9806 0.6155 0.8892 0.7329 1.8123 0.3689 1.0100 0.3707 0.3457 0.6328 1.8718 0.3706 1.6031 1.3669 0.3529 0.4600 2.6940 3.8552 1.8207 0.6359 0.6694 3.7306 0.7185 3.5534 3.1092 1.1494 2.7797 2.5626 1.1217 1.4535 1.7728 1.4278 1.2491 3.0078 1.4524 3.0905 0.9443 1.3093 1.1349 2.3724 1.2289 3.2146 1.3932 1.1525 1.3189 4.4836 1.7137 1.4440 2.7854 1.6475 2.9510 1.7435 1.9771 1.3267 3.9864 1.3579 1.3783 1.3683 2.7572 1.4218 11.2870 11.9076 10.3964 15.4566 5.5334 5.5658 5.5887 5.5964 5.9345 5.9231 5.7427 6.0034 6.1180 6.3181 6.4665 6.7877 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