Gaussian 09 GINC-KIMIK2071 CBGUSER 000272507 EM64L-G09RevD.01 14-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 283.0718999999998 0 1 AuxInfo=1/0/N:19,17,14,16,12,8,15,9,18,10,13,11,7,2,1,6,3,5,4/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,16.2,18.2/rA:31ClClNNN2N2CCC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;;s3s4;s3;s8;s7;s4s5s9;s6s9;s1s10;s10;s5s6;s13;s14;s2s16s17;s15;s7;s8;s8;s3;s4;s12;s14;s16;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7877.inp" -scrdir="/scratch/" chk=000272507.chk nprocshared=4 mem=3GB #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 000272507 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 35 35 14 14 14 14 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 34.9688527 34.9688527 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 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 3 3 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 8 9 9 10 10 12 13 14 14 15 16 16 17 17 19 19 19 13 18 7 8 23 7 11 24 11 15 12 15 10 20 9 21 22 11 12 13 14 25 16 17 26 19 18 27 18 28 29 30 31 1.7136 1.7212 1.4975 1.4952 1.0247 1.4951 1.3975 1.0239 1.3755 1.3701 1.3623 1.3728 1.5192 1.1328 1.4993 1.1143 1.1164 1.4277 1.3961 1.4032 1.4041 1.0967 1.3996 1.3958 1.092 1.491 1.395 1.0922 1.3988 1.0905 1.1014 1.1016 1.102 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 8 7 7 11 11 12 3 3 3 4 4 10 3 3 3 9 9 21 8 8 11 7 7 13 4 4 5 6 6 9 1 1 10 10 10 17 5 5 6 13 13 18 14 14 18 2 2 16 15 15 15 29 29 30 3 3 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 8 23 23 11 24 24 15 15 4 10 20 10 20 20 9 21 22 21 22 22 11 12 12 13 14 14 5 9 9 9 25 25 10 16 16 17 26 26 6 19 19 18 27 27 18 28 28 16 17 17 29 30 31 30 31 31 112.5956 110.6793 111.1033 118.7604 116.6125 116.8241 117.0716 117.4989 110.9854 108.3083 111.8748 110.9742 104.7459 109.9535 109.3233 113.3516 106.6282 109.8464 110.2447 107.3696 119.6616 123.3959 116.8691 122.2034 119.1014 118.6913 116.7774 121.569 121.4997 122.4589 115.8402 121.7003 120.2809 118.1255 121.5888 120.8746 119.8704 119.2548 124.4994 117.4827 118.017 118.041 120.8354 121.1236 118.8187 120.6738 120.5075 118.9776 119.0402 121.9821 111.6844 111.6424 110.4505 108.4323 107.1272 107.2967 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 23 23 23 7 7 7 23 23 23 11 11 11 24 24 24 7 7 24 24 15 15 11 11 15 15 12 12 3 3 4 4 20 20 3 3 21 21 22 22 8 8 12 12 8 8 11 11 7 7 14 14 7 7 13 13 1 1 10 10 10 10 26 26 5 5 5 6 6 6 13 13 27 27 14 14 28 28 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 15 15 16 16 16 16 17 17 17 17 7 7 7 7 7 7 8 8 8 8 8 8 7 7 7 7 7 7 11 11 11 11 11 11 15 15 12 12 15 15 10 10 10 10 10 10 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 19 19 18 18 18 18 18 18 18 18 4 10 20 4 10 20 9 21 22 9 21 22 3 10 20 3 10 20 5 9 5 9 4 9 6 19 9 25 5 19 13 14 13 14 13 14 11 12 11 12 11 12 4 5 4 5 6 25 6 25 1 16 1 16 17 26 17 26 18 27 18 27 18 28 18 28 29 30 31 29 30 31 2 17 2 17 2 16 2 16 -55.8031 -177.8581 60.7972 179.1723 57.1172 -64.2274 55.3081 -67.5973 174.4788 -179.8992 57.1954 -60.7285 21.5343 142.0226 -99.3692 -126.7587 -6.2705 112.3378 -173.1365 11.3092 -24.9093 159.5364 -172.2579 3.2998 -0.7878 178.8522 1.5326 -178.1979 -1.6118 178.75 60.2734 -119.0003 -61.7885 118.9378 -177.2039 3.5224 -22.0968 154.6863 102.8714 -80.3455 -139.0032 37.7798 -11.0019 173.6534 172.0087 -3.336 -176.044 3.6708 0.8224 -179.4628 2.2079 -178.606 -178.5156 0.6706 178.7947 -1.3671 -0.5047 179.3335 178.8739 -1.1349 -0.3292 179.662 0.0104 179.9615 -179.8287 0.1224 32.8163 154.4067 -86.2957 -147.5198 -25.9294 93.3682 179.9216 -0.1891 -0.0695 179.8198 -179.7644 0.3463 0.2844 -179.6048 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 179 186 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10731 NPrTT= 53734 LenC2= 9179 LenP2D= 29330. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 5.41D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 179 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00025 0.00273 0.00375 0.00632 0.00753 0.01082 0.01426 0.01488 0.01738 0.01872 0.02051 0.02077 0.02091 0.02111 0.02119 0.02126 0.02136 0.02145 0.02159 0.02362 0.02919 0.03151 0.04526 0.05369 0.06135 0.06731 0.06923 0.07275 0.07557 0.09302 0.09427 0.11711 0.15330 0.15612 0.15990 0.15995 0.16001 0.16009 0.16043 0.16199 0.17529 0.18334 0.19307 0.21020 0.22313 0.23546 0.24100 0.24164 0.24898 0.24965 0.25048 0.25073 0.26041 0.28061 0.28596 0.29337 0.30507 0.31122 0.31735 0.31957 0.32132 0.32250 0.32817 0.33261 0.33469 0.33499 0.33690 0.34051 0.34088 0.34585 0.34595 0.34790 0.38383 0.41699 0.42886 0.43377 0.44022 0.44186 0.44639 0.45577 0.46044 0.47277 0.47794 0.48804 0.49649 0.50472 0.51635 RFO step: Lambda=-4.76888829D-08. 1 2 3 0.00096870 0.00000157 0.00000000 0.00000201 0.00000132 0.00000132 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 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 3.43004 3.43505 2.78699 2.79697 1.93628 2.78760 2.60333 1.92894 2.58714 2.58747 2.59899 2.59070 2.88835 2.12271 2.86739 2.11580 2.08779 2.70572 2.64605 2.68238 2.67991 2.07399 2.66661 2.66548 2.07208 2.85157 2.65967 2.06489 2.65918 2.06517 2.08779 2.07861 2.08786 1.99964 1.96493 2.00426 2.13544 2.09802 2.04955 2.04352 2.02375 1.89660 1.92984 1.94146 1.95574 1.87914 1.86082 1.89728 1.96830 1.89291 1.91017 1.92478 1.87031 2.07768 2.18583 2.01968 2.17713 2.06024 2.04573 2.04992 2.10212 2.13111 2.15930 2.01835 2.10554 2.13196 2.02521 2.12601 2.13787 2.06635 2.07897 2.18891 2.04015 2.05413 2.07063 2.10117 2.11138 2.06008 2.11432 2.10877 2.07257 2.08458 2.12603 1.92645 1.91768 1.92770 1.91224 1.86603 1.91307 -0.98016 -3.13350 1.08556 2.97027 0.81693 -1.24720 0.97782 -1.14375 3.07086 -2.99104 1.17057 -0.89801 0.46528 2.60302 -1.63939 -2.65561 -0.51787 1.52290 3.13843 0.00524 -0.02332 3.12668 -3.12504 0.00800 -0.01133 3.13387 0.01114 -3.12734 0.00207 3.14003 1.11975 -2.00686 -0.99898 2.15759 -3.05073 0.10584 -0.45872 2.68001 1.69800 -1.44646 -2.53183 0.60689 -0.00777 -3.14055 3.13642 0.00364 3.13063 -0.01422 -0.01374 3.12459 0.02267 -3.12366 -3.13379 0.00307 3.11997 -0.02184 -0.00778 3.13360 3.13943 -0.00140 0.00229 -3.13854 0.00685 -3.13904 -3.13452 0.00277 1.03253 -3.13990 -1.02730 -2.10575 0.00501 2.11762 3.14004 -0.00334 -0.00232 3.13749 3.13870 -0.00109 0.00140 -3.13839 0.00002 0.00006 -0.00003 -0.00002 -0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00005 -0.00001 0.00005 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00003 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00003 0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00003 0.00001 -0.00004 0.00002 0.00002 -0.00002 0.00001 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 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00011 -0.00016 -0.00008 -0.00003 -0.00003 -0.00003 -0.00001 0.00001 -0.00003 0.00002 0.00003 0.00011 0.00003 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00004 -0.00005 0.00000 -0.00002 0.00001 0.00001 0.00007 -0.00001 0.00000 -0.00002 -0.00001 0.00002 -0.00003 -0.00002 0.00027 0.00007 0.00004 0.00012 -0.00008 -0.00007 0.00000 -0.00002 0.00005 0.00000 0.00009 -0.00007 0.00003 -0.00009 0.00003 0.00007 -0.00003 -0.00002 -0.00004 -0.00001 -0.00005 0.00004 0.00000 -0.00005 0.00004 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00003 0.00003 -0.00002 -0.00001 0.00002 -0.00003 0.00001 0.00001 0.00000 -0.00001 -0.00005 -0.00001 0.00006 -0.00005 0.00002 0.00003 0.00000 -0.00009 -0.00004 0.00000 -0.00003 0.00016 0.00057 0.00063 0.00068 0.00014 0.00020 0.00026 -0.00019 -0.00023 -0.00024 0.00026 0.00022 0.00021 -0.00077 -0.00079 -0.00092 0.00002 0.00000 -0.00013 0.00043 0.00055 -0.00034 -0.00022 0.00026 0.00014 -0.00006 -0.00014 0.00014 0.00001 -0.00008 0.00000 0.00001 -0.00011 0.00000 -0.00011 0.00006 -0.00005 0.00005 0.00012 0.00014 0.00021 0.00009 0.00016 -0.00014 -0.00002 -0.00021 -0.00008 -0.00013 0.00001 -0.00006 0.00008 -0.00002 -0.00005 0.00009 0.00006 0.00009 0.00012 -0.00002 0.00002 -0.00008 -0.00006 -0.00005 -0.00003 -0.00004 -0.00002 -0.00007 -0.00006 0.00308 0.00303 0.00315 0.00301 0.00296 0.00308 0.00000 -0.00001 -0.00002 -0.00003 0.00004 0.00005 0.00003 0.00003 0.00010 0.00019 0.00001 -0.00004 -0.00003 -0.00007 0.00002 0.00000 0.00005 -0.00010 -0.00005 0.00009 0.00000 0.00001 0.00001 -0.00001 0.00002 -0.00007 0.00005 -0.00002 -0.00001 0.00000 -0.00001 0.00005 -0.00001 0.00001 0.00001 -0.00003 -0.00007 -0.00001 -0.00001 0.00000 -0.00001 0.00011 0.00005 0.00008 -0.00008 0.00008 0.00002 0.00005 -0.00003 -0.00004 -0.00013 0.00001 0.00008 0.00005 0.00004 0.00002 0.00003 -0.00005 0.00003 -0.00001 -0.00001 0.00006 -0.00007 0.00001 0.00001 -0.00001 0.00000 -0.00003 0.00006 -0.00003 0.00002 0.00000 -0.00002 -0.00003 -0.00005 0.00008 -0.00003 0.00004 -0.00001 -0.00001 0.00002 -0.00001 -0.00014 0.00010 0.00004 -0.00004 0.00001 0.00003 -0.00007 -0.00006 0.00013 -0.00003 -0.00007 0.00010 -0.00005 -0.00001 0.00006 -0.00013 -0.00011 -0.00008 -0.00042 -0.00040 -0.00037 -0.00033 -0.00039 -0.00036 -0.00005 -0.00011 -0.00008 0.00040 0.00026 0.00038 -0.00038 -0.00052 -0.00040 -0.00071 -0.00029 0.00005 0.00047 0.00013 -0.00029 0.00025 0.00027 0.00005 -0.00029 -0.00012 -0.00015 -0.00002 0.00008 0.00006 0.00017 -0.00006 0.00004 0.00050 0.00051 0.00056 0.00057 0.00055 0.00056 -0.00020 0.00024 -0.00021 0.00023 -0.00011 0.00024 -0.00010 0.00025 -0.00004 0.00008 -0.00014 -0.00002 -0.00006 -0.00010 0.00003 0.00000 0.00012 0.00010 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00004 0.00053 0.00040 0.00050 0.00055 0.00043 0.00053 0.00002 0.00001 0.00004 0.00002 -0.00002 0.00000 -0.00004 -0.00002 0.00008 0.00030 -0.00015 -0.00012 -0.00006 -0.00010 -0.00001 -0.00001 0.00006 -0.00013 -0.00003 0.00012 0.00011 0.00004 0.00000 -0.00002 0.00004 -0.00007 0.00003 0.00002 -0.00006 0.00000 -0.00003 0.00006 0.00001 0.00007 0.00000 -0.00003 -0.00009 -0.00002 0.00002 -0.00003 -0.00002 0.00039 0.00013 0.00013 0.00005 0.00000 -0.00005 0.00005 -0.00005 0.00001 -0.00013 0.00010 0.00001 0.00008 -0.00005 0.00005 0.00010 -0.00007 0.00000 -0.00005 -0.00003 0.00001 -0.00002 0.00001 -0.00004 0.00003 0.00001 -0.00003 0.00006 -0.00004 0.00003 0.00000 -0.00002 -0.00003 -0.00002 0.00005 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00013 0.00010 0.00003 -0.00009 0.00000 0.00009 -0.00012 -0.00004 0.00016 -0.00003 -0.00015 0.00007 -0.00005 -0.00005 0.00022 0.00044 0.00051 0.00060 -0.00027 -0.00020 -0.00011 -0.00052 -0.00062 -0.00060 0.00021 0.00011 0.00013 -0.00037 -0.00053 -0.00054 -0.00036 -0.00052 -0.00053 -0.00028 0.00026 -0.00029 0.00025 0.00039 -0.00015 0.00019 0.00014 0.00018 -0.00028 -0.00020 -0.00015 -0.00002 -0.00003 0.00006 0.00005 0.00000 -0.00001 0.00055 0.00063 0.00070 0.00078 0.00064 0.00072 -0.00035 0.00021 -0.00042 0.00014 -0.00024 0.00025 -0.00016 0.00033 -0.00007 0.00003 -0.00006 0.00004 0.00002 0.00003 0.00001 0.00002 0.00004 0.00005 -0.00004 -0.00004 -0.00005 -0.00002 -0.00006 -0.00002 0.00361 0.00343 0.00365 0.00356 0.00339 0.00360 0.00002 0.00000 0.00002 0.00000 0.00003 0.00005 -0.00001 0.00001 3.43012 3.43535 2.78684 2.79685 1.93622 2.78751 2.60332 1.92893 2.58720 2.58733 2.59895 2.59082 2.88846 2.12276 2.86740 2.11578 2.08783 2.70564 2.64608 2.68240 2.67985 2.07399 2.66658 2.66554 2.07209 2.85165 2.65967 2.06486 2.65909 2.06515 2.08781 2.07858 2.08783 2.00002 1.96506 2.00439 2.13549 2.09802 2.04950 2.04356 2.02370 1.89660 1.92971 1.94155 1.95575 1.87922 1.86077 1.89733 1.96840 1.89284 1.91018 1.92473 1.87028 2.07769 2.18580 2.01969 2.17709 2.06027 2.04573 2.04990 2.10218 2.13108 2.15932 2.01835 2.10551 2.13193 2.02519 2.12606 2.13787 2.06636 2.07895 2.18891 2.04014 2.05413 2.07050 2.10127 2.11141 2.06000 2.11432 2.10886 2.07245 2.08455 2.12619 1.92642 1.91753 1.92776 1.91219 1.86598 1.91329 -0.97971 -3.13298 1.08616 2.97000 0.81673 -1.24731 0.97730 -1.14437 3.07026 -2.99083 1.17068 -0.89788 0.46491 2.60249 -1.63993 -2.65598 -0.51839 1.52237 3.13815 0.00550 -0.02361 3.12693 -3.12465 0.00785 -0.01114 3.13401 0.01133 -3.12762 0.00187 3.13988 1.11973 -2.00689 -0.99892 2.15765 -3.05074 0.10583 -0.45817 2.68064 1.69870 -1.44568 -2.53119 0.60761 -0.00811 -3.14034 3.13600 0.00378 3.13039 -0.01397 -0.01390 3.12492 0.02260 -3.12363 -3.13385 0.00310 3.11999 -0.02181 -0.00777 3.13361 3.13947 -0.00136 0.00225 -3.13858 0.00680 -3.13906 -3.13458 0.00275 1.03614 -3.13646 -1.02364 -2.10218 0.00840 2.12122 3.14006 -0.00334 -0.00230 3.13748 3.13873 -0.00104 0.00139 -3.13838 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000057 0.000012 0.006365 0.000969 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.410102e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 8 9 9 10 10 12 13 14 14 15 16 16 17 17 19 19 19 13 18 7 8 23 7 11 24 11 15 12 15 10 20 9 21 22 11 12 13 14 25 16 17 26 19 18 27 18 28 29 30 31 1.8151 1.8178 1.4748 1.4801 1.0246 1.4751 1.3776 1.0207 1.3691 1.3692 1.3753 1.3709 1.5285 1.1233 1.5174 1.1196 1.1048 1.4318 1.4002 1.4195 1.4181 1.0975 1.4111 1.4105 1.0965 1.509 1.4074 1.0927 1.4072 1.0928 1.1048 1.1 1.1048 -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 = -0.0001|-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 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 7 7 8 7 7 11 11 12 3 3 3 4 4 10 3 3 3 9 9 21 8 8 11 7 7 13 4 4 5 6 6 9 1 1 10 10 10 17 5 5 6 13 13 18 14 14 18 2 2 16 15 15 15 29 29 30 3 3 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 8 23 23 11 24 24 15 15 4 10 20 10 20 20 9 21 22 21 22 22 11 12 12 13 14 14 5 9 9 9 25 25 10 16 16 17 26 26 6 19 19 18 27 27 18 28 28 16 17 17 29 30 31 30 31 31 114.5707 112.5822 114.8359 122.3517 120.2077 117.4305 117.0848 115.9523 108.6671 110.5718 111.2372 112.0557 107.6667 106.6171 108.7064 112.7752 108.4559 109.4448 110.282 107.1607 119.0421 125.2386 115.7191 124.7403 118.0429 117.2116 117.452 120.4424 122.1037 123.7186 115.6427 120.6384 122.1523 116.036 121.8112 122.4907 118.3932 119.1161 125.4151 116.8918 117.6928 118.6384 120.3883 120.9733 118.0341 121.1416 120.8238 118.7497 119.4378 121.8124 110.3775 109.8752 110.4489 109.5631 106.9158 109.6109 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 8 23 23 23 7 7 7 23 23 23 11 11 11 24 24 24 7 7 24 24 15 15 11 11 15 15 12 12 3 3 4 4 20 20 3 3 21 21 22 22 8 8 12 12 8 8 11 11 7 7 14 14 7 7 13 13 1 1 10 10 10 10 26 26 5 5 5 6 6 6 13 13 27 27 14 14 28 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 15 15 16 16 16 16 17 17 17 7 7 7 7 7 7 8 8 8 8 8 8 7 7 7 7 7 7 11 11 11 11 11 11 15 15 12 12 15 15 10 10 10 10 10 10 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 19 19 18 18 18 18 18 18 18 4 10 20 4 10 20 9 21 22 9 21 22 3 10 20 3 10 20 5 9 5 9 4 9 6 19 9 25 5 19 13 14 13 14 13 14 11 12 11 12 11 12 4 5 4 5 6 25 6 25 1 16 1 16 17 26 17 26 18 27 18 27 18 28 18 28 29 30 31 29 30 31 2 17 2 17 2 16 2 -56.1588 -179.5361 62.1981 170.1838 46.8064 -71.4593 56.025 -65.5322 175.9472 -171.3742 67.0685 -51.4521 26.6585 149.1419 -93.9301 -152.1554 -29.672 87.256 179.8188 0.3003 -1.3361 179.1455 -179.0514 0.4585 -0.6491 179.5576 0.6385 -179.1833 0.1185 179.9103 64.1569 -114.9848 -57.2373 123.621 -174.7941 6.0643 -26.2828 153.553 97.2881 -82.8761 -145.0634 34.7724 -0.445 -179.9405 179.7038 0.2084 179.3719 -0.8148 -0.7874 179.0259 1.2987 -178.9723 -179.5531 0.1759 178.7612 -1.2513 -0.4457 179.5418 179.876 -0.0804 0.1314 -179.825 0.3927 -179.854 -179.5948 0.1585 59.1595 -179.903 -58.8598 -120.6503 0.2873 121.3305 179.911 -0.1914 -0.1329 179.7647 179.8345 -0.0624 0.0804 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 283.0718999999998 AuxInfo=1/0/N:19,17,14,16,12,8,15,9,18,10,13,11,7,2,1,6,3,5,4/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,16.2,18.2/rA:31ClClNNN2N2CCC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;;s3s4;s3;s8;s7;s4s5s9;s6s9;s1s10;s10;s5s6;s13;s14;s2s16s17;s15;s7;s8;s8;s3;s4;s12;s14;s16;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.356454 0.000000 3.076416 6.649843 0.000000 3.100143 6.739645 2.466055 0.000000 4.185935 8.711387 4.088972 2.361633 0.000000 5.670132 10.607717 4.809030 4.166114 2.427435 0.000000 3.083536 6.030578 1.497536 1.495053 3.729687 5.095878 0.000000 4.157562 8.133537 1.495250 2.913250 3.801706 3.804801 2.489797 0.000000 4.141692 8.647976 2.442827 2.465837 2.445914 2.417957 2.876612 1.499324 0.000000 2.707523 4.511947 2.445388 2.483781 4.738060 6.380704 1.519203 3.803166 4.254297 0.000000 3.555505 7.957432 2.753093 1.397521 1.375541 2.775304 2.489747 2.530768 1.427663 3.688350 0.000000 5.187606 9.974582 3.735579 3.700160 2.779177 1.362336 4.270763 2.549759 1.396081 5.633479 2.406008 0.000000 1.713641 3.980909 3.041484 3.105428 4.962539 6.661199 2.559149 4.441299 4.749391 1.403238 4.110073 6.028936 0.000000 4.000442 3.986535 3.515731 3.550231 5.887912 7.570570 2.520830 4.808730 5.396429 1.404147 4.853161 6.791136 2.415078 0.000000 5.194109 9.998632 4.897902 3.601634 1.370129 1.372781 4.831639 4.242430 2.745936 5.961562 2.341966 2.338277 6.161705 7.141689 0.000000 2.675222 2.689862 4.334097 4.415909 6.231193 8.015190 3.849319 5.781686 6.147137 2.446550 5.473911 7.415198 1.399628 2.810821 7.453352 0.000000 4.507634 2.693863 4.676305 4.734473 6.991979 8.788145 3.814789 6.065765 6.659098 2.435444 6.050984 8.048386 2.794314 1.395800 8.284654 2.443340 0.000000 3.964730 1.721245 4.983374 5.062702 7.118039 8.960930 4.309481 6.452709 6.953374 2.790716 6.287506 8.296198 2.396000 2.405680 8.399587 1.395024 1.398820 0.000000 6.214250 10.955873 6.332340 4.803758 2.446555 2.455676 6.155337 5.732799 4.236849 7.167751 3.700564 3.697946 7.257742 8.323618 1.490957 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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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 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 0.74382 1.22402 0.97476 1.00897 1.09424 0.91812 1.79324 1.80111 1.79444 0.22734 0.22711 0.22764 0.81075 0.90671 0.82205 0.71298 0.89302 0.75661 0.74382 1.22404 0.97439 1.00989 1.08884 0.92437 1.78543 1.80072 1.80278 0.22809 0.22743 0.22702 0.71029 0.89835 0.92727 0.56538 0.91215 0.93883 1.15944 0.83088 0.83929 0.78997 0.90865 1.02496 1.08867 0.11748 0.23555 0.32857 1.15920 0.83103 0.82311 0.76030 0.94832 0.96526 1.18091 0.11831 0.13898 0.44726 1.15973 0.83034 0.88366 0.74169 0.94528 1.08027 0.90992 -0.02837 0.25641 0.29745 1.15975 0.83034 0.88827 0.73016 1.14009 0.91339 0.87802 0.30000 -0.08242 0.27404 1.17441 0.81401 0.72992 0.66957 0.84843 0.82536 0.88087 0.04699 0.12048 0.15614 1.17428 0.81416 0.72820 0.68222 0.79533 0.90565 0.94925 0.07767 0.15745 0.23390 1.17425 0.81409 0.75346 0.31872 0.92127 0.88004 0.83557 -0.09647 -0.08877 0.18718 1.17430 0.81390 0.74991 0.35226 0.90726 0.83645 0.87712 -0.10184 0.02505 -0.24480 1.17439 0.81401 0.77357 0.28236 0.84789 0.90752 0.79619 -0.02094 0.14874 0.16703 1.17440 0.81405 0.76470 0.52647 0.91026 0.90651 0.77627 0.17037 0.17010 0.21606 1.17434 0.81375 0.74404 0.70744 0.88178 0.86424 0.85891 0.06323 0.18246 0.06797 1.17437 0.81400 0.75475 0.55071 0.91863 0.81855 0.88757 0.08044 0.23764 0.21494 1.17450 0.81416 0.78461 0.33500 0.86683 0.89726 0.75564 0.11364 0.03482 0.20517 1.17432 0.81399 0.74921 0.50687 0.89297 0.84522 0.90077 -0.04780 0.20149 0.16700 1.17433 0.81406 0.75041 0.51258 0.93755 0.82141 0.87759 0.11316 0.13435 0.08333 1.17438 0.81396 0.75575 0.61479 0.81611 0.85819 0.92265 -0.05246 0.16749 0.08366 1.17416 0.81430 0.72769 0.70168 0.92103 0.89610 0.93173 0.19614 0.17776 0.21932 0.50957 0.25214 0.51166 0.27807 0.50835 0.25288 0.50525 0.21618 0.48888 0.18332 0.51692 0.23788 0.51565 0.23130 0.50787 0.21169 0.51284 0.22527 0.50730 0.25423 0.50680 0.25017 0.50693 0.25677 3.3688 -3.0786 1.3117 4.7484 -139.1723 -113.9294 -122.8378 -1.2581 3.1229 -2.4447 -13.8591 11.3837 2.4754 -1.2581 3.1229 -2.4447 -67.9314 -59.0353 26.9084 -57.3471 -11.2090 28.7427 -24.2603 -16.8221 0.9563 -14.7489 -9132.7550 -1112.5904 -647.6532 -280.5182 48.8418 -101.8738 69.8084 53.5412 39.9106 -1521.5172 -1465.8505 -287.5993 -3.3240 24.5489 -42.4337 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 0 283.0718999999998 AuxInfo=1/0/N:19,17,14,16,12,8,15,9,18,10,13,11,7,2,1,6,3,5,4/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,16.2,18.2/rA:31ClClNNN2N2CCC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;;s3s4;s3;s8;s7;s4s5s9;s6s9;s1s10;s10;s5s6;s13;s14;s2s16s17;s15;s7;s8;s8;s3;s4;s12;s14;s16;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.506933 0.000000 3.349117 6.846561 0.000000 3.222488 6.910693 2.396613 0.000000 4.451377 8.965811 4.102220 2.347575 0.000000 5.907238 10.858697 4.838912 4.166070 2.435127 0.000000 3.268628 6.178116 1.474813 1.475137 3.726439 5.129980 0.000000 4.440415 8.313966 1.480093 2.869790 3.816857 3.862181 2.486180 0.000000 4.395698 8.858131 2.435902 2.438588 2.451102 2.447489 2.892476 1.517360 0.000000 2.837547 4.651758 2.468883 2.491082 4.783250 6.440117 1.528451 3.822926 4.292741 0.000000 3.818239 8.187037 2.757902 1.377623 1.369055 2.788910 2.499755 2.542005 1.431803 3.735629 0.000000 5.411349 10.188665 3.739525 3.673178 2.768910 1.375324 4.289805 2.591293 1.400229 5.670826 2.398072 0.000000 1.815101 4.095271 3.164991 3.140565 5.107398 6.804695 2.612221 4.560399 4.871627 1.419454 4.242453 6.145966 0.000000 4.127073 4.096381 3.506504 3.590037 5.922036 7.620452 2.526934 4.787230 5.417679 1.418148 4.890085 6.816236 2.422188 0.000000 5.438033 10.251882 4.912377 3.586777 1.369228 1.370940 4.835260 4.269506 2.753438 6.004905 2.335829 2.328358 6.301592 7.174306 0.000000 2.744872 2.783195 4.463322 4.471088 6.405068 8.184014 3.903089 5.904775 6.281854 2.473408 5.622191 7.550602 1.411111 2.812458 7.624812 0.000000 4.638928 2.792611 4.717287 4.806975 7.085299 8.886120 3.849936 6.085538 6.722608 2.479856 6.136465 8.115325 2.825858 1.410514 8.374344 2.459479 0.000000 4.064843 1.817753 5.079212 5.136137 7.266056 9.106895 4.360498 6.533027 7.062274 2.834043 6.415535 8.407873 2.424017 2.415665 8.544805 1.407437 1.407177 0.000000 6.449768 11.226068 6.365466 4.800684 2.453752 2.465629 6.164045 5.778164 4.262406 7.217678 3.705923 3.710779 7.405912 8.363227 1.508988 8.645242 9.493776 9.593699 0.000000 4.366059 6.544664 2.153377 2.107972 4.210921 5.531917 1.123292 2.798072 3.321748 2.140076 3.031443 4.668707 3.476755 2.525485 5.277027 4.610139 3.935658 4.765693 6.590651 0.000000 5.378285 8.733885 2.174231 3.354249 4.340819 4.314164 2.846456 1.119633 2.164965 4.239172 3.114471 3.066312 5.223121 4.935163 4.761874 6.521074 6.290267 6.952268 6.241433 2.698435 0.000000 4.811903 8.840562 2.108703 3.843107 4.558870 4.135323 3.416175 1.104811 2.164533 4.576672 3.391739 2.787360 5.131765 5.559728 4.792867 6.420041 6.772474 7.118148 6.280407 3.802822 1.790010 0.000000 3.743172 6.556383 1.024638 3.306269 5.125462 5.770159 2.094169 2.124742 3.364365 2.622061 3.780900 4.592204 3.298786 3.393579 5.920984 4.402174 4.475820 4.871144 7.381238 2.556903 2.583826 2.420119 0.000000 3.307037 6.639736 3.311407 1.020749 2.498289 4.707909 2.175580 3.890426 3.347085 2.679662 2.058003 4.455577 3.145380 3.649900 3.859981 4.313564 4.705663 4.952262 4.827145 2.694516 4.337663 4.851537 4.144001 0.000000 6.125650 10.867911 4.179211 4.598283 3.865403 2.098209 4.982650 2.850381 2.175200 6.368601 3.413578 1.097510 6.861269 7.472877 3.307743 8.252791 8.776352 9.093390 4.562145 5.301861 3.200575 2.667327 4.872207 5.451826 0.000000 5.001319 4.959580 3.689776 3.792207 6.082018 7.671332 2.685897 4.748517 5.448030 2.166176 5.017036 6.827487 3.414716 1.096499 7.287666 3.908943 2.167251 3.410013 8.502597 2.203836 4.643590 5.584971 3.571430 3.938632 7.438990 0.000000 2.845090 2.918942 5.209843 5.194868 6.895885 8.640118 4.787900 6.615174 6.901149 3.460169 6.231231 8.083197 2.178343 3.905139 8.058259 1.092690 3.449753 2.181231 8.988638 5.593365 7.337334 7.034069 5.167531 4.989134 8.780973 5.001616 0.000000 5.731473 2.932262 5.593200 5.702743 7.988836 9.792722 4.712751 6.900617 7.602363 3.469453 7.039518 9.001474 3.918698 2.185911 9.283933 3.448920 1.092842 2.179544 10.395765 4.593806 6.973438 7.597895 5.279413 5.582867 9.639369 2.509320 4.352053 0.000000 6.140387 10.967527 6.631496 4.989417 2.753597 3.198903 6.392378 6.243621 4.761098 7.260633 4.044800 4.351282 7.245030 8.456891 2.158394 8.392669 9.477661 9.423426 1.104811 6.954289 6.843155 6.722457 7.636393 4.877023 5.231555 8.726868 8.614333 10.418924 0.000000 7.268343 12.207980 7.016089 5.693264 3.368828 2.526449 6.980813 6.255255 4.753730 8.112597 4.482790 3.897188 8.308936 9.281452 2.148379 9.578195 10.448512 10.555876 1.099955 7.389091 6.687820 6.618804 8.008986 5.826704 4.537957 9.390591 9.904707 11.357392 1.801206 0.000000 6.968467 11.379861 6.787836 4.977748 2.752661 3.203698 6.379119 6.238686 4.758826 7.419504 4.040465 4.355910 7.720270 8.441238 2.159324 8.925525 9.569158 9.762059 1.104847 6.662306 6.560689 6.873739 7.810644 4.869376 5.242223 8.496267 9.333751 10.403138 1.775283 1.801765 0.000000 0.8239836 0.1377749 0.1308610 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= 216 216 216 216 216 MxSgAt= 31 MxSgA2= 31. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10731 NPrTT= 53734 LenC2= 9132 LenP2D= 29092. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 6.08D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 31 MxSgA2= 31. 1 Closed 1 0 1 -1640.26654619018 -1640.33215820946 -0.065612019283 -1640.52939910924 -0.197240899772 -1640.52197446639 0.007424642849 -1640.55397921203 -0.032004745645 -1640.56150636917 -0.007527157141 -1640.56166361645 -0.000157247282 -1640.56169867267 -0.000035056216 -1640.56170114613 -0.000002473462 -1640.56174119314 -0.000040047006 -1640.56174137806 -0.000000184920 -1640.56174133178 0.000000046275 -1640.56174181717 -0.000000485381 -1640.56174183054 -0.000000013374 -1640.56174183114 -0.000000000601 -1640.56174183119 -0.000000000051 -1640.56174183122 -0.000000000030 -1640.56174183121 0.000000000014 -1640.56174183 18 1.635098929547e+03 -7.075510096700e+03 2.193416258789e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206047. IVT= 180072 IEndB= 180072 NGot= 402653184 MDV= 49610218 LenX= 49610218 LenY= 49556877 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.32540274e+00 -1.21121002e+00 5.16066119e-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 17 17 7 7 7 7 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 -0.030572814 0.018325503 -0.035365202 0.043037563 0.014623679 -0.007691756 -0.011141725 0.001174905 0.012668551 -0.003206045 -0.009995311 -0.017729432 0.001274085 -0.002196274 0.000579604 -0.011293052 0.005377388 0.000277079 -0.004368569 -0.003224940 0.005736333 0.007859274 -0.007382553 -0.009544677 0.006169449 0.001141411 -0.001230614 -0.009008018 -0.008501317 0.011081295 -0.002414408 0.008006906 0.010619823 -0.001266241 0.004872206 0.001257604 0.020890135 -0.006450141 0.016172892 -0.000910060 -0.002544522 0.003764313 0.010240893 -0.009650475 -0.004379720 -0.000766765 0.001740876 -0.003652716 0.005701400 -0.003340210 0.006525680 -0.021883892 -0.008528225 0.005526728 -0.007511430 0.010259917 -0.002145516 0.004376707 0.001661919 -0.008310593 0.001401071 -0.001868560 0.001818903 -0.000315036 0.002126138 0.006213685 0.004544272 -0.000676956 -0.000763709 -0.004161241 0.000733616 0.003077998 0.001173214 -0.000751008 -0.000664593 -0.001840923 -0.001428235 0.001527676 -0.000186324 0.000430471 -0.000337316 0.002061005 -0.000082725 0.000815679 0.002794127 -0.000647458 0.000927507 0.000253229 -0.003226189 0.000045403 -0.000929880 0.000020164 0.003179090 0.043037563 0.009495122 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1640.57748280704 -1640.57755471482 -0.000071907772 -1640.57763633832 -0.000081623502 -1640.57763630374 0.000000034582 -1640.57763668695 -0.000000383213 -1640.57763705272 -0.000000365770 -1640.57763714165 -0.000000088933 -1640.57763714224 -0.000000000588 -1640.57763714238 -0.000000000141 -1640.57763714249 -0.000000000107 -1640.57763714244 0.000000000043 -1640.57763714 11 1.634544965028e+03 -7.022211358651e+03 2.167080331285e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206047. IVT= 180072 IEndB= 180072 NGot= 402653184 MDV= 49610218 LenX= 49610218 LenY= 49556877 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= 26565 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.722481 -100.715131 -14.026411 -14.006839 -13.988968 -13.983051 -10.000457 -9.994896 -9.994326 -9.982709 -9.961025 -9.954692 -9.947696 -9.947493 -9.947184 -9.944402 -9.936520 -9.919288 -9.877039 -9.201460 -9.194058 -7.027350 -7.020230 -7.013479 -7.013012 -7.006203 -7.005161 -0.914665 -0.881282 -0.842864 -0.830295 -0.806304 -0.785556 -0.772574 -0.742326 -0.708053 -0.695378 -0.661476 -0.634203 -0.604710 -0.588077 -0.583224 -0.561852 -0.524952 -0.513213 -0.481120 -0.476233 -0.466903 -0.443791 -0.438662 -0.433228 -0.421964 -0.413682 -0.405986 -0.393232 -0.385055 -0.382654 -0.379608 -0.365664 -0.351622 -0.344556 -0.340706 -0.338133 -0.328951 -0.327024 -0.297368 -0.294574 -0.287985 -0.275819 -0.251705 -0.242530 -0.240544 -0.234886 -0.195722 -0.191979 -0.185642 -0.077213 -0.075470 -0.053767 -0.047692 -0.035236 -0.009128 0.044839 0.053245 0.074430 0.084163 0.088361 0.095729 0.103255 0.111575 0.115424 0.123136 0.128273 0.134561 0.145456 0.152166 0.155415 0.164380 0.168251 0.177735 0.186187 0.190863 0.199817 0.214429 0.216049 0.231158 0.239685 0.249986 0.253045 0.255762 0.265823 0.267192 0.277968 0.279983 0.286641 0.292898 0.301481 0.311630 0.314687 0.320636 0.329227 0.332291 0.334778 0.341828 0.348093 0.358570 0.364064 0.368416 0.375596 0.379530 0.387549 0.390044 0.397089 0.401701 0.413703 0.414493 0.429104 0.437348 0.439133 0.458276 0.464790 0.471683 0.494721 0.502277 0.508994 0.529719 0.537060 0.563979 0.569791 0.580606 0.584210 0.586118 0.599780 0.612759 0.637169 0.646873 0.662587 0.672499 0.676877 0.694685 0.696189 0.713143 0.732838 0.734640 0.760569 0.771818 0.777557 0.795991 0.808867 0.825493 0.843725 0.859190 0.886008 0.888515 0.898473 0.907934 0.914754 0.944216 0.947861 0.986334 0.995275 1.009996 1.026790 1.049954 1.059709 1.063512 1.078526 1.118200 1.130685 1.146275 1.157188 1.163340 1.192395 1.228742 1.269827 1.279609 1.297516 1.344445 1.394723 1.429045 1.444633 1.493656 1.601257 5.855494 5.882867 5.886198 5.890614 5.903125 5.948155 8.774366 8.869506 22.271699 22.372381 22.467042 22.482201 22.541668 22.581792 22.588252 22.620962 22.639113 22.648743 22.664573 22.705318 22.750219 31.479559 31.508592 31.534279 31.582271 217.671493 217.783144 137.016878 137.016809 22.044436 22.048433 22.045466 22.046093 15.959979 15.955434 15.956476 15.955143 15.957195 15.954043 15.957870 15.953543 15.954529 15.954495 15.954692 15.953716 15.955159 21.398134 21.398275 20.478942 20.478695 20.497627 20.497796 20.497446 20.498388 1.763625 1.782518 1.827051 1.933461 2.516232 2.115611 2.327046 1.758218 1.950257 2.018683 1.560699 1.823949 1.618385 1.499719 1.557807 1.823509 1.681034 1.407110 1.412825 1.377190 1.517640 1.538086 1.578014 1.340738 1.430356 1.437509 1.567896 1.261307 1.234822 1.389341 1.336495 1.581363 1.570307 1.533337 1.493272 1.293655 1.181185 1.718695 1.722516 1.516561 2.367272 2.300569 1.699872 1.490008 1.772406 1.940884 1.688840 1.745457 1.883459 1.665977 1.479231 1.646636 2.655377 1.848605 2.761644 1.385093 1.792691 1.671278 1.226716 1.627919 1.514826 1.347922 1.319671 1.314642 1.297464 1.630240 1.419264 1.406238 1.517345 1.482809 0.933275 1.483142 1.537751 1.502332 1.101292 1.094540 1.564222 1.599691 1.546167 1.686254 1.451569 1.543038 1.364527 1.297210 1.475160 1.673460 1.661625 1.910870 1.798780 1.791372 1.456857 1.807235 1.492573 1.765864 1.783419 1.731175 1.702192 2.041846 2.113711 1.718694 1.817413 2.073616 2.268077 1.802597 2.135068 2.275189 1.993801 1.746958 2.294275 2.011616 1.861885 2.304781 2.311270 2.202624 1.997663 2.440597 2.105842 2.113306 2.770390 2.097299 3.041731 2.548199 3.037542 2.524353 2.862292 2.356768 2.699516 2.526298 2.383651 2.271159 2.903909 2.524317 2.601833 2.408013 2.338919 2.677064 2.429354 2.814716 2.446008 2.687190 2.606852 2.716123 2.673842 2.802222 2.670518 2.866341 2.901818 3.016609 2.911790 2.625965 3.055755 2.948134 2.979451 2.847442 3.006985 3.131338 2.714870 3.225117 2.724616 2.535311 2.722724 2.905943 3.239234 2.926922 2.786793 3.123701 3.103692 2.901356 2.971247 2.699281 3.136011 3.095095 3.624748 3.684899 3.681753 4.022490 16.518362 16.515564 16.522285 16.575110 16.573182 16.508910 34.845518 34.907091 57.405734 57.408812 57.410282 57.407158 57.407011 57.397177 57.403641 57.405835 57.390430 57.386410 57.397406 57.388127 57.384806 80.074370 80.070682 80.071426 80.071334 561.898602 562.015938 1.634544965028D+03 PT5153.200S 2018-03-14T13:12:14.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 Cl Cl N N N N 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 0.063056 0.010918 -0.323449 -0.372687 -0.076385 -0.031633 -0.266183 -0.518129 0.300659 0.610393 0.109237 -0.429195 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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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 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 0.74385 1.22399 0.97504 1.00941 1.09621 0.92151 1.79459 1.80034 1.79223 0.22767 0.22754 0.22818 0.82230 0.89222 0.78901 0.78441 0.90892 0.75677 0.74384 1.22401 0.97470 1.01023 1.09045 0.92743 1.78367 1.80092 1.80281 0.22873 0.22772 0.22734 0.68122 0.89724 0.92380 0.59197 0.93598 0.95980 1.15930 0.83108 0.82793 0.76768 0.91719 1.03298 1.11009 0.11825 0.25734 0.33296 1.15907 0.83116 0.81534 0.73615 0.96228 0.98892 1.18036 0.12069 0.17001 0.43344 1.15970 0.83036 0.88126 0.74012 0.94663 1.07327 0.92466 -0.04067 0.25846 0.30423 1.15980 0.83028 0.89219 0.73954 1.12493 0.90811 0.88425 0.29373 -0.06058 0.27131 1.17438 0.81404 0.73207 0.64740 0.84712 0.82275 0.89776 0.03353 0.09620 0.12230 1.17428 0.81418 0.72840 0.68218 0.79364 0.90269 0.95310 0.07411 0.15807 0.23401 1.17427 0.81411 0.75224 0.33530 0.91718 0.87598 0.83308 -0.09617 -0.08825 0.18832 1.17435 0.81391 0.75067 0.38352 0.90418 0.82954 0.86627 -0.11518 0.02506 -0.22425 1.17437 0.81401 0.77460 0.24603 0.85082 0.91243 0.79861 -0.02921 0.14175 0.17745 1.17442 0.81406 0.76405 0.53198 0.90469 0.90159 0.77872 0.17068 0.17894 0.21767 1.17449 0.81377 0.73969 0.76096 0.86174 0.84466 0.82545 0.07094 0.16515 0.05843 1.17440 0.81401 0.75424 0.56482 0.91180 0.81623 0.88214 0.07108 0.24119 0.21159 1.17451 0.81416 0.78389 0.34238 0.86549 0.89264 0.75626 0.10295 0.04292 0.20449 1.17435 0.81402 0.75200 0.51456 0.88548 0.84225 0.89801 -0.05624 0.20505 0.16440 1.17436 0.81409 0.75148 0.52601 0.92972 0.81712 0.87621 0.09964 0.13916 0.09466 1.17451 0.81397 0.75178 0.65539 0.77310 0.84786 0.91032 -0.03886 0.15987 0.06434 1.17419 0.81429 0.72740 0.70636 0.91583 0.89369 0.92819 0.20271 0.17622 0.21291 0.51475 0.26108 0.50994 0.28254 0.51254 0.24663 0.50114 0.21094 0.48760 0.18886 0.51697 0.24100 0.51336 0.24049 0.50633 0.20909 0.51051 0.22543 0.50583 0.26022 0.50773 0.24766 0.50610 0.26254 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 Cl Cl N N N N 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 0.005798 -0.031858 -0.354787 -0.397417 -0.078026 -0.043562 -0.187548 -0.514657 0.293937 0.591938 0.139142 -0.436801 -0.315267 -0.441505 0.020316 -0.193892 -0.222445 -0.112293 -0.751795 0.224169 0.207527 0.240833 0.287924 0.323541 0.242023 0.246149 0.284577 0.264057 0.233952 0.244615 0.231359 0.00000 1.37113677e+00 -1.27412507e+00 7.97423766e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.4851 -3.2385 2.0268 5.1712 -143.2627 -114.6988 -122.0641 -1.5981 2.7150 -1.7971 -16.5874 11.9764 4.6111 -1.5981 2.7150 -1.7971 -82.1169 -62.4069 38.8003 -60.1014 -16.9057 32.2798 -27.1761 -17.0863 2.5202 -15.7621 -9673.3441 -1127.4781 -686.3995 -282.6700 35.9350 -107.6272 82.0007 50.1598 51.7498 -1596.6720 -1546.6751 -291.7666 -6.9405 25.0833 -46.5962 0 -1640.5776371 3.615E-9 2.462E-5 -12.3323586,8.9041391,3.4282194,-1.188154,2.018546,-1.3361078 C01 [X(C13H12Cl2N4)] 1.3711368 -1.2741251 0.7974238 @ -0.000012506 -0.000007731 -0.000018755 0.000052450 0.000016571 -0.000020635 -0.000004196 -0.000010119 0.000050206 0.000016312 -0.000006998 0.000012575 -0.000067467 0.000000453 -0.000003763 -0.000015854 -0.000060912 -0.000003658 -0.000033478 0.000003172 -0.000014042 0.000023311 0.000006639 0.000014349 0.000008664 0.000014916 0.000033235 0.000023120 -0.000005738 -0.000001485 0.000016453 -0.000020426 -0.000043376 -0.000007209 0.000017264 -0.000021469 0.000033601 -0.000011106 0.000030228 -0.000028892 0.000004130 -0.000014136 0.000052284 0.000026648 -0.000004722 0.000003062 0.000019554 -0.000046621 0.000051076 0.000029229 -0.000014712 -0.000104722 -0.000053966 0.000032328 -0.000020511 0.000016452 -0.000017349 0.000005097 0.000003091 0.000011819 -0.000004822 0.000000804 0.000006686 -0.000000679 -0.000007083 0.000004318 -0.000013668 0.000015672 0.000009112 -0.000003900 0.000004081 -0.000009452 -0.000002748 -0.000010313 0.000027419 0.000003734 0.000009620 0.000003850 0.000000510 -0.000013188 -0.000004486 -0.000005610 0.000007348 -0.000003449 0.000006935 0.000005730 0.000008964 0.000022256 -0.000023271 0.000003320 0.000007396 0.000029477 -0.000006300 283.0718999999998 AuxInfo=1/0/N:19,17,14,16,12,8,15,9,18,10,13,11,7,2,1,6,3,5,4/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,16.2,18.2/rA:31ClClNNN2N2CCC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;;s3s4;s3;s8;s7;s4s5s9;s6s9;s1s10;s10;s5s6;s13;s14;s2s16s17;s15;s7;s8;s8;s3;s4;s12;s14;s16;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000272507 EM64L-G09RevD.01 14-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C13H12Cl2N4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 283.0718999999998 0 1 AuxInfo=1/0/N:19,17,14,16,12,8,15,9,18,10,13,11,7,2,1,6,3,5,4/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,16.2,18.2/rA:31ClClNNN2N2CCC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;;s3s4;s3;s8;s7;s4s5s9;s6s9;s1s10;s10;s5s6;s13;s14;s2s16s17;s15;s7;s8;s8;s3;s4;s12;s14;s16;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31025.inp" -scrdir="/scratch/" chk=000272507-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 000272507 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 35 35 14 14 14 14 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 34.9688527 34.9688527 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 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 3 3 2 2 2 2 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 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 0.000061 0.065646 0.018610 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.983117e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1580.0084089746 230 528 230 76 76 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 283.0718999999998 AuxInfo=1/0/N:19,17,14,16,12,8,15,9,18,10,13,11,7,2,1,6,3,5,4/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,16.2,18.2/rA:31ClClNNN2N2CCC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;;s3s4;s3;s8;s7;s4s5s9;s6s9;s1s10;s10;s5s6;s13;s14;s2s16s17;s15;s7;s8;s8;s3;s4;s12;s14;s16;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.506933 0.000000 3.349118 6.846562 0.000000 3.222488 6.910693 2.396614 0.000000 4.451377 8.965811 4.102220 2.347575 0.000000 5.907238 10.858697 4.838912 4.166070 2.435126 0.000000 3.268629 6.178116 1.474813 1.475137 3.726439 5.129979 0.000000 4.440415 8.313966 1.480093 2.869790 3.816856 3.862181 2.486179 0.000000 4.395698 8.858131 2.435902 2.438588 2.451102 2.447489 2.892476 1.517359 0.000000 2.837547 4.651758 2.468884 2.491081 4.783249 6.440117 1.528451 3.822925 4.292741 0.000000 3.818239 8.187037 2.757903 1.377623 1.369054 2.788910 2.499755 2.542005 1.431804 3.735629 0.000000 5.411350 10.188665 3.739526 3.673178 2.768909 1.375324 4.289805 2.591294 1.400230 5.670826 2.398073 0.000000 1.815101 4.095271 3.164991 3.140565 5.107398 6.804695 2.612222 4.560399 4.871627 1.419454 4.242453 6.145967 0.000000 4.127073 4.096381 3.506505 3.590037 5.922036 7.620452 2.526935 4.787230 5.417680 1.418149 4.890086 6.816237 2.422188 0.000000 5.438034 10.251882 4.912377 3.586777 1.369228 1.370939 4.835260 4.269506 2.753439 6.004905 2.335829 2.328358 6.301593 7.174307 0.000000 2.744871 2.783195 4.463322 4.471088 6.405068 8.184014 3.903089 5.904774 6.281854 2.473408 5.622191 7.550602 1.411111 2.812458 7.624812 0.000000 4.638928 2.792611 4.717287 4.806975 7.085299 8.886119 3.849936 6.085537 6.722608 2.479856 6.136465 8.115325 2.825858 1.410513 8.374344 2.459480 0.000000 4.064843 1.817753 5.079213 5.136137 7.266056 9.106895 4.360498 6.533027 7.062274 2.834043 6.415535 8.407873 2.424017 2.415664 8.544806 1.407437 1.407177 0.000000 6.449768 11.226068 6.365466 4.800684 2.453752 2.465628 6.164045 5.778164 4.262406 7.217677 3.705922 3.710778 7.405912 8.363227 1.508988 8.645242 9.493776 9.593699 0.000000 4.366060 6.544664 2.153377 2.107973 4.210921 5.531917 1.123292 2.798071 3.321748 2.140076 3.031444 4.668708 3.476755 2.525485 5.277027 4.610139 3.935658 4.765693 6.590651 0.000000 5.378286 8.733885 2.174231 3.354250 4.340818 4.314164 2.846456 1.119633 2.164965 4.239171 3.114472 3.066313 5.223121 4.935164 4.761875 6.521074 6.290267 6.952268 6.241433 2.698435 0.000000 4.811903 8.840562 2.108702 3.843107 4.558869 4.135323 3.416174 1.104812 2.164532 4.576671 3.391739 2.787361 5.131765 5.559728 4.792867 6.420040 6.772474 7.118148 6.280406 3.802822 1.790011 0.000000 3.743173 6.556383 1.024637 3.306269 5.125462 5.770159 2.094169 2.124742 3.364365 2.622061 3.780900 4.592205 3.298786 3.393580 5.920984 4.402173 4.475820 4.871145 7.381237 2.556903 2.583826 2.420118 0.000000 3.307038 6.639737 3.311408 1.020749 2.498288 4.707908 2.175580 3.890426 3.347085 2.679662 2.058002 4.455577 3.145381 3.649900 3.859981 4.313564 4.705663 4.952262 4.827145 2.694516 4.337663 4.851537 4.144001 0.000000 6.125650 10.867911 4.179211 4.598283 3.865403 2.098210 4.982650 2.850381 2.175200 6.368600 3.413578 1.097510 6.861270 7.472877 3.307744 8.252791 8.776352 9.093390 4.562145 5.301862 3.200575 2.667327 4.872207 5.451826 0.000000 5.001319 4.959580 3.689776 3.792207 6.082017 7.671331 2.685897 4.748517 5.448030 2.166177 5.017036 6.827488 3.414717 1.096500 7.287666 3.908943 2.167251 3.410013 8.502596 2.203836 4.643590 5.584971 3.571430 3.938632 7.438990 0.000000 2.845090 2.918942 5.209844 5.194868 6.895885 8.640117 4.787900 6.615174 6.901149 3.460169 6.231231 8.083197 2.178343 3.905138 8.058259 1.092690 3.449753 2.181231 8.988638 5.593365 7.337334 7.034069 5.167531 4.989134 8.780973 5.001616 0.000000 5.731473 2.932262 5.593200 5.702743 7.988836 9.792722 4.712751 6.900616 7.602363 3.469453 7.039518 9.001474 3.918698 2.185911 9.283933 3.448920 1.092842 2.179543 10.395765 4.593806 6.973438 7.597894 5.279414 5.582867 9.639369 2.509321 4.352053 0.000000 6.140388 10.967527 6.631496 4.989417 2.753597 3.198903 6.392378 6.243621 4.761098 7.260633 4.044799 4.351282 7.245030 8.456891 2.158394 8.392668 9.477661 9.423426 1.104811 6.954289 6.843155 6.722457 7.636393 4.877023 5.231556 8.726868 8.614333 10.418923 0.000000 7.268343 12.207980 7.016089 5.693264 3.368828 2.526449 6.980813 6.255255 4.753730 8.112597 4.482790 3.897188 8.308936 9.281452 2.148379 9.578195 10.448512 10.555876 1.099955 7.389092 6.687821 6.618804 8.008986 5.826704 4.537958 9.390591 9.904707 11.357392 1.801206 0.000000 6.968467 11.379861 6.787836 4.977748 2.752662 3.203697 6.379118 6.238685 4.758827 7.419504 4.040465 4.355909 7.720270 8.441238 2.159323 8.925525 9.569158 9.762059 1.104847 6.662306 6.560689 6.873739 7.810643 4.869376 5.242223 8.496266 9.333751 10.403138 1.775283 1.801765 0.000000 C13H12Cl2N4 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 0 283.0718999999998 AuxInfo=1/0/N:19,17,14,16,12,8,15,9,18,10,13,11,7,2,1,6,3,5,4/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,16.2,18.2/rA:31ClClNNN2N2CCC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;;s3s4;s3;s8;s7;s4s5s9;s6s9;s1s10;s10;s5s6;s13;s14;s2s16s17;s15;s7;s8;s8;s3;s4;s12;s14;s16;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8239836 0.1377749 0.1308610 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= 53734 LenC2= 9132 LenP2D= 29092. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 6.08D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 31 MxSgA2= 31. 1 Closed 1 0 1 -1640.30081372944 -1640.35643730902 -0.055623579588 -1640.54481060455 -0.188373295532 -1640.54238409189 0.002426512667 -1640.57481565921 -0.032431567325 -1640.57743597827 -0.002620319059 -1640.57759304454 -0.000157066273 -1640.57762479810 -0.000031753559 -1640.57762709771 -0.000002299604 -1640.57774103897 -0.000113941262 -1640.57774120623 -0.000000167263 -1640.57774112282 0.000000083410 -1640.57774145775 -0.000000334927 -1640.57774146808 -0.000000010336 -1640.57774146886 -0.000000000780 -1640.57774146887 -0.000000000001 -1640.57774146891 -0.000000000050 -1640.57774147 17 1.634544441356e+03 -7.022210230684e+03 2.167079638885e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=359206423. IVT= 180448 IEndB= 180448 NGot= 939524096 MDV= 586480754 LenX= 586480754 LenY= 586427413 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523552 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=359035395. 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 1.22D-14 1.04D-09 XBig12= 5.30D+02 8.63D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.22D-14 1.04D-09 XBig12= 1.50D+02 2.49D+00. 93 vectors produced by pass 2 Test12= 1.22D-14 1.04D-09 XBig12= 7.62D-01 1.15D-01. 93 vectors produced by pass 3 Test12= 1.22D-14 1.04D-09 XBig12= 9.26D-04 3.13D-03. 81 vectors produced by pass 4 Test12= 1.22D-14 1.04D-09 XBig12= 1.85D-07 2.78D-05. 14 vectors produced by pass 5 Test12= 1.22D-14 1.04D-09 XBig12= 2.99D-11 3.69D-07. 2 vectors produced by pass 6 Test12= 1.22D-14 1.04D-09 XBig12= 4.60D-15 5.64D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 469 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 190.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 286.872 9.629 157.817 -20.371 -4.217 126.175 483.508 14.580 298.338 -61.553 -20.431 241.625 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2280.900S 2018-03-14T13:21:51.000+01:00 -100.72249 -100.71518 -14.02641 -14.00683 -13.98897 -13.98304 -10.00046 -9.99491 -9.99433 -9.98270 -9.96102 -9.95469 -9.94769 -9.94750 -9.94719 -9.94441 -9.93651 -9.91928 -9.87704 -9.20147 -9.19410 -7.02736 -7.02027 -7.01349 -7.01302 -7.00625 -7.00521 -0.91466 -0.88128 -0.84287 -0.83029 -0.80632 -0.78555 -0.77259 -0.74232 -0.70806 -0.69538 -0.66147 -0.63420 -0.60470 -0.58808 -0.58322 -0.56186 -0.52495 -0.51322 -0.48112 -0.47623 -0.46690 -0.44379 -0.43867 -0.43322 -0.42197 -0.41369 -0.40599 -0.39323 -0.38506 -0.38265 -0.37961 -0.36566 -0.35163 -0.34456 -0.34070 -0.33813 -0.32895 -0.32703 -0.29738 -0.29458 -0.28799 -0.27586 -0.25171 -0.24252 -0.24055 -0.23488 -0.19571 -0.19197 -0.18564 -0.07722 -0.07548 -0.05376 -0.04771 -0.03523 -0.00914 0.04483 0.05324 0.07443 0.08417 0.08837 0.09573 0.10325 0.11158 0.11543 0.12314 0.12828 0.13455 0.14546 0.15217 0.15541 0.16438 0.16826 0.17774 0.18618 0.19085 0.19982 0.21443 0.21607 0.23117 0.23971 0.25000 0.25306 0.25577 0.26582 0.26719 0.27797 0.27998 0.28664 0.29289 0.30147 0.31161 0.31467 0.32063 0.32920 0.33227 0.33477 0.34185 0.34808 0.35855 0.36407 0.36840 0.37557 0.37953 0.38755 0.39003 0.39709 0.40171 0.41372 0.41450 0.42906 0.43734 0.43913 0.45828 0.46481 0.47168 0.49472 0.50230 0.50899 0.52968 0.53705 0.56399 0.56977 0.58060 0.58418 0.58613 0.59977 0.61275 0.63718 0.64688 0.66256 0.67250 0.67687 0.69469 0.69618 0.71313 0.73281 0.73460 0.76055 0.77182 0.77755 0.79600 0.80885 0.82548 0.84372 0.85918 0.88601 0.88849 0.89847 0.90795 0.91477 0.94421 0.94787 0.98633 0.99527 1.01000 1.02677 1.04997 1.05970 1.06353 1.07853 1.11821 1.13067 1.14626 1.15720 1.16332 1.19239 1.22874 1.26982 1.27962 1.29751 1.34448 1.39473 1.42906 1.44463 1.49368 1.60126 5.85547 5.88284 5.88618 5.89059 5.90310 5.94813 8.77433 8.86947 22.27169 22.37239 22.46704 22.48220 22.54166 22.58180 22.58826 22.62096 22.63911 22.64874 22.66457 22.70533 22.75021 31.47956 31.50860 31.53428 31.58228 217.67147 217.78310 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 Cl Cl N N N N 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 0.005752 -0.031839 -0.354739 -0.397429 -0.078126 -0.043573 -0.187707 -0.514692 0.293894 0.592151 0.139307 -0.436756 -0.315256 -0.441633 0.020278 -0.193879 -0.222333 -0.112347 -0.751791 0.224180 0.207549 0.240833 0.287924 0.323522 0.242016 0.246161 0.284580 0.264028 0.233948 0.244620 0.231356 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 Cl Cl N N N N C C C C C C C C C C C C C 0.005752 -0.031839 -0.066815 -0.073907 -0.078126 -0.043573 0.036473 -0.066310 0.293894 0.592151 0.139307 -0.194741 -0.315256 -0.195473 0.020278 0.090702 0.041695 -0.112347 -0.041867 0.00000 1.32350384e+00 1.48246253e+00 -4.37342389e-01 2.86871618e+02 9.62862911e+00 1.57817211e+02 -2.03710645e+01 -4.21668070e+00 1.26174685e+02 -0.0030 -0.0028 -0.0028 4.1013 6.2154 15.8370 25.5306 30.0513 45.5205 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.4010 29.8582 45.5091 57.0216 111.0165 129.8050 144.7649 164.9078 179.0358 205.4279 206.4745 234.7551 267.7689 303.3166 355.8648 374.2373 397.3263 405.9608 417.1767 427.2916 439.1948 468.8072 488.3172 514.2268 565.9615 570.5675 603.5033 640.5226 657.3558 697.4601 717.5657 727.5444 755.8603 768.3035 811.8729 825.7037 869.1741 869.9724 904.0563 921.2643 952.6253 962.4525 993.7525 1020.9021 1036.6363 1052.6805 1063.1760 1089.0025 1142.8310 1150.7417 1190.5569 1202.9326 1218.1909 1225.2290 1247.7414 1260.1536 1284.9828 1305.0598 1317.2033 1340.0225 1359.3226 1372.7166 1387.6317 1395.4916 1424.0452 1440.4014 1459.6495 1459.8604 1461.8063 1469.0494 1502.5612 1549.8299 1569.7264 1581.8834 1591.3001 2795.2403 2850.3105 2996.0753 3036.5823 3077.1811 3113.7781 3130.1632 3130.9459 3179.1150 3182.0125 3507.5155 3564.9238 7.7628 9.1580 1.2669 2.8288 3.9774 6.6855 4.4975 6.3989 12.5238 5.2403 7.0783 6.3202 3.5851 2.7389 3.8661 8.8566 5.9271 2.3011 3.1017 2.7689 4.6435 4.5275 2.7400 1.3046 4.6050 4.6927 7.1096 4.6100 7.3235 5.0710 4.7984 5.8515 5.8020 5.5460 5.0694 1.4340 2.7740 1.5950 4.1834 1.5449 1.5185 2.4777 1.8805 2.0155 3.0376 1.6084 3.3089 2.8077 1.5677 3.4713 3.8144 1.5163 1.7923 4.0154 1.3101 1.4334 1.9934 1.8436 1.7599 2.3045 1.5045 5.3155 1.3709 1.8559 4.0372 1.4626 1.0481 2.5710 1.1411 1.1127 2.9645 5.9866 7.7051 6.1930 7.1456 1.0807 1.0713 1.0375 1.0878 1.0969 1.0924 1.0996 1.0900 1.0948 1.0939 1.0762 1.0776 0.0030 0.0048 0.0015 0.0054 0.0289 0.0664 0.0555 0.1025 0.2365 0.1303 0.1778 0.2052 0.1514 0.1485 0.2885 0.7308 0.5513 0.2234 0.3180 0.2979 0.5277 0.5863 0.3849 0.2033 0.8691 0.9001 1.5256 1.1143 1.8645 1.4534 1.4557 1.8249 1.9530 1.9289 1.9687 0.5760 1.2347 0.7113 2.0145 0.7725 0.8119 1.3522 1.0942 1.2376 1.9233 1.0501 2.2037 1.9618 1.2063 2.7083 3.1855 1.2928 1.5671 3.5515 1.2017 1.3411 1.9393 1.8500 1.7991 2.4381 1.6379 5.9014 1.5552 2.1294 4.8237 1.7879 1.3156 3.2283 1.4366 1.4148 3.9434 8.4722 11.1860 9.1307 10.6609 4.9749 5.1280 5.4872 5.9099 6.1195 6.2404 6.3479 6.2956 6.5194 6.5257 7.8009 8.0686 0.2938 0.3577 0.7421 0.1603 2.8323 0.4104 3.4528 0.0313 0.9260 1.6859 0.5116 0.6650 1.6568 4.9102 7.6880 1.7932 2.6397 4.6657 7.0267 25.5917 21.4395 6.6640 10.0980 177.7687 16.9272 22.3228 6.1490 2.1304 1.2967 15.8170 11.1146 29.6602 5.0124 7.9698 26.6474 40.4407 38.8936 21.9801 4.7210 16.6877 1.3405 3.0309 0.7714 17.6802 24.3736 7.9710 18.2779 38.4336 7.8441 21.0554 8.4106 3.0679 13.2407 16.1519 4.1267 36.7617 13.4935 32.3385 25.9450 12.1543 36.2164 14.1283 3.7224 61.4647 216.8468 50.0970 14.9764 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