Gaussian 09 GINC-KIMIK2071 CBGUSER 000267438 EM64L-G09RevD.01 2-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 264.1940999999998 0 1 AuxInfo=1/0/N:21,20,18,17,16,14,13,12,10,11,19,9,7,8,6,5,15,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.3,14.3,15.3,16.3,17.3,18.1,20.1/rA:35OO1NN1C3C3CC3C3C3C3C3C3C3C3C3C3C3C2CCHHHHHHHHHHHHHH/rB:;;;s3;s5;s3;s6;s8;s6;s5;s7s10;s9s11;s8;s1s2s3;s9;s14;s16s17;s4s7;s1;s20;s7;s10;s11;s12;s13;s14;s16;s17;s18;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9816.inp" -scrdir="/scratch/" chk=000267438.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 000267438 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 3 4 5 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 13 14 14 16 16 17 17 18 20 20 20 21 21 21 15 20 15 5 7 15 19 6 11 8 10 12 19 22 9 14 13 16 12 23 13 24 25 26 17 27 18 28 18 29 30 21 31 32 33 34 35 1.3814 1.4712 1.2105 1.4384 1.4987 1.4128 1.1533 1.3972 1.4312 1.4389 1.4606 1.5055 1.4793 1.1371 1.4189 1.4317 1.4315 1.4299 1.3399 1.0939 1.368 1.0964 1.0874 1.0918 1.373 1.0905 1.3727 1.0897 1.424 1.0897 1.0885 1.5112 1.1061 1.1047 1.097 1.101 1.0991 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 5 5 7 3 3 6 5 5 8 3 3 3 12 12 19 6 6 9 8 8 13 6 6 12 5 5 13 7 7 10 9 9 11 8 8 17 1 1 2 9 9 18 14 14 18 16 16 17 1 1 1 21 21 31 20 20 20 33 33 34 1 3 3 3 5 5 5 6 6 6 7 7 7 7 7 7 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 20 20 20 20 20 20 21 21 21 21 21 21 20 7 15 15 6 11 11 8 10 10 12 19 22 19 22 22 9 14 14 13 16 16 12 23 23 13 24 24 10 25 25 11 26 26 17 27 27 2 3 3 18 28 28 18 29 29 17 30 30 21 31 32 31 32 32 33 34 35 34 35 35 116.3116 119.2788 122.2618 118.454 119.2834 119.9817 120.7349 119.4606 119.5654 120.9735 112.1467 108.932 108.2379 109.5661 109.6094 108.2614 119.3668 122.2328 118.4004 119.38 119.6857 120.9343 121.3191 117.1339 121.5452 119.8804 119.795 120.3236 121.7241 115.1097 123.1632 121.172 118.5933 120.2345 120.8317 118.8129 120.3553 123.4393 108.915 127.6393 120.5407 118.6261 120.8332 120.549 120.7178 118.7332 119.9924 121.0542 118.9534 109.6621 99.8848 108.5076 113.5928 113.084 111.2025 111.5251 111.4618 111.7311 107.3153 107.5944 106.9607 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A62 A63 4 4 19 19 7 7 21 21 -1 -2 179.8593 estimate D2E/DX2|estimate D2E/DX2 179.4956 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 20 20 15 15 15 7 7 15 15 5 5 5 15 15 15 5 5 7 7 3 3 11 11 3 3 6 6 5 5 10 10 5 5 8 8 3 3 19 19 22 22 6 6 14 14 6 6 9 9 8 8 16 16 8 8 13 13 6 6 23 23 5 5 24 24 8 8 27 27 9 9 28 28 14 14 29 29 1 1 1 31 31 31 32 32 32 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 16 16 16 16 17 17 17 17 20 20 20 20 20 20 20 20 20 15 15 20 20 20 5 5 5 5 7 7 7 7 7 7 15 15 15 15 6 6 6 6 11 11 11 11 8 8 8 8 10 10 10 10 12 12 12 12 12 12 9 9 9 9 14 14 14 14 13 13 13 13 16 16 16 16 12 12 12 12 13 13 13 13 17 17 17 17 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 21 2 3 21 31 32 6 11 6 11 12 19 22 12 19 22 1 2 1 2 8 10 8 10 13 24 13 24 9 14 9 14 12 23 12 23 10 25 10 25 10 25 13 16 13 16 17 27 17 27 11 26 11 26 18 28 18 28 7 25 7 25 9 26 9 26 18 29 18 29 17 30 17 30 16 30 16 30 33 34 35 33 34 35 33 34 35 5.2906 -175.5684 77.0976 -163.3196 -46.8663 -20.3958 159.6936 158.7453 -21.1654 30.0586 -91.3981 151.0973 -149.1153 89.4281 -28.0765 -177.4348 1.6601 1.7131 -179.1921 179.1959 -1.0727 -0.8941 178.8373 -179.5319 0.8278 0.5588 -179.0815 0.6554 -179.276 -179.0722 0.9964 11.3198 -168.1964 -168.9529 11.5309 -20.4336 160.1809 100.6585 -78.727 -140.6786 39.9359 -0.0878 179.9684 179.8462 -0.0976 -179.9791 0.1375 0.0889 -179.7945 -0.2539 179.9142 179.6891 -0.1428 0.0493 -179.9909 -179.8936 0.0662 0.6438 179.9791 -179.8614 -0.526 0.0266 179.8558 179.6649 -0.5059 -0.0299 -179.9611 179.8517 -0.0795 0.0112 179.9617 -179.9477 0.0028 -0.0212 -179.9727 179.9113 -0.0402 169.5645 -70.5122 49.1 58.7726 178.696 -61.6918 -69.1898 50.7336 170.3458 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 196 210 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11935 NPrTT= 61908 LenC2= 10474 LenP2D= 34028. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 2.65D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 196 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00298 0.00623 0.00730 0.01056 0.01300 0.01520 0.01530 0.01662 0.01685 0.01703 0.01729 0.01748 0.01878 0.01938 0.01946 0.01963 0.02014 0.02035 0.02065 0.02104 0.02163 0.02184 0.02229 0.02269 0.05115 0.05621 0.05688 0.05751 0.05759 0.05876 0.06721 0.06861 0.08491 0.09971 0.11667 0.13763 0.14949 0.15921 0.15960 0.15997 0.15999 0.16000 0.16000 0.16000 0.16013 0.16020 0.16064 0.16794 0.20903 0.21991 0.22185 0.22390 0.22626 0.22910 0.24197 0.24384 0.24682 0.24983 0.24985 0.25468 0.28414 0.30063 0.30649 0.31089 0.31259 0.33012 0.33176 0.33511 0.33731 0.33847 0.33994 0.34082 0.34387 0.34605 0.34784 0.34846 0.34851 0.34990 0.35130 0.35285 0.36001 0.36515 0.37933 0.38757 0.39078 0.39600 0.40640 0.40940 0.42244 0.43394 0.43683 0.48450 0.49850 0.50072 0.50812 0.55160 0.61813 0.90861 1.26627 RFO step: Lambda=-5.72131799D-07. 1 2 3 0.00179732 0.00000339 0.00000000 0.00000139 0.00000040 0.00000040 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 A63 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 2.65180 2.82731 2.37109 2.72325 2.81613 2.65250 2.25443 2.68113 2.70192 2.73694 2.76912 2.87571 2.82606 2.08209 2.73609 2.71246 2.70635 2.70779 2.57203 2.06700 2.63091 2.05965 2.06634 2.07115 2.64143 2.06789 2.63757 2.07188 2.70147 2.07033 2.06963 2.89069 2.08192 2.08573 2.08980 2.08403 2.08530 2.01577 2.05798 2.13706 2.08814 2.06328 2.11157 2.10833 2.08540 2.06865 2.12888 1.92749 1.94368 1.86684 1.93783 1.92431 1.86128 2.08132 2.14379 2.05807 2.07708 2.09082 2.11525 2.12048 2.08193 2.08067 2.09255 2.08910 2.10137 2.08779 2.05209 2.14318 2.12153 2.07505 2.08656 2.11436 2.09614 2.07258 2.15530 1.92532 2.20253 2.10947 2.07054 2.10317 2.10577 2.09050 2.08690 2.08781 2.10335 2.09201 1.93074 1.80250 1.89198 1.95953 1.94734 1.92558 1.91271 1.93365 1.93725 1.88685 1.88965 1.90249 3.15430 3.11876 0.02779 -3.12127 1.49786 -2.68528 -0.64250 -0.49518 2.64392 2.65141 -0.49267 0.74903 -1.41252 2.84332 -2.39742 1.72422 -0.30312 3.08286 -0.06645 -0.05365 3.08023 3.12762 -0.03829 -0.01149 3.10579 -3.14147 0.01961 -0.00244 -3.12454 0.02035 -3.11684 -3.09606 0.04995 0.27995 -2.84568 -2.88660 0.27095 -0.51363 2.64417 1.65129 -1.47409 -2.57300 0.58480 -0.01556 3.13479 3.12184 -0.01100 -3.13324 0.02411 0.01271 -3.11313 0.00174 -3.12944 3.13445 0.00327 0.00231 3.14127 -3.13033 0.00863 0.02330 -3.13538 -3.13424 -0.00973 0.00738 3.13850 3.12934 -0.02273 -0.00564 -3.14097 3.12041 -0.01492 0.00506 3.14072 -3.13385 0.00182 -0.00348 -3.13918 3.13187 -0.00384 3.05209 -1.15049 0.96577 1.04864 3.12925 -1.03768 -1.12334 0.95726 3.07352 0.00008 0.00005 0.00015 -0.00010 -0.00008 -0.00017 0.00004 0.00001 -0.00005 0.00001 -0.00004 0.00000 0.00000 0.00010 -0.00003 -0.00002 -0.00007 -0.00004 -0.00002 -0.00002 -0.00006 0.00002 -0.00003 0.00000 -0.00004 -0.00004 -0.00007 -0.00002 -0.00010 -0.00001 -0.00002 0.00004 0.00001 -0.00002 0.00001 -0.00006 -0.00003 0.00009 0.00007 0.00010 -0.00017 -0.00002 0.00003 -0.00001 0.00000 -0.00003 0.00004 -0.00004 -0.00001 0.00002 0.00005 -0.00001 -0.00001 -0.00001 0.00006 -0.00005 -0.00001 0.00002 -0.00001 0.00003 0.00002 -0.00005 0.00000 -0.00003 0.00003 -0.00001 0.00000 0.00002 0.00004 0.00000 -0.00004 0.00001 0.00004 -0.00005 0.00011 -0.00005 -0.00005 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00012 -0.00004 -0.00003 -0.00003 -0.00001 0.00000 -0.00005 0.00000 -0.00001 0.00003 0.00001 0.00003 0.00005 0.00006 0.00001 0.00008 -0.00001 -0.00001 -0.00005 -0.00002 -0.00001 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00002 -0.00001 -0.00002 0.00005 -0.00001 0.00006 0.00000 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 0.00001 -0.00001 0.00002 -0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00002 -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 -0.00003 -0.00003 0.00000 -0.00002 -0.00003 0.00000 0.00001 0.00001 0.00003 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-0.00007 0.00031 0.00053 0.00089 0.00210 0.00249 -0.00302 -0.00320 -0.00362 0.00026 0.00079 0.00096 0.00149 -0.00040 -0.00063 -0.00066 -0.00108 -0.00131 -0.00133 0.00100 0.00140 0.00171 0.00211 0.00011 0.00003 -0.00041 -0.00050 -0.00047 -0.00042 0.00007 0.00012 0.00057 0.00042 0.00066 0.00052 -0.00031 0.00067 -0.00040 0.00058 0.00025 -0.00015 0.00032 -0.00008 0.00038 -0.00002 -0.00039 -0.00044 -0.00025 -0.00030 0.00037 0.00052 0.00023 0.00038 0.00005 0.00009 0.00010 0.00014 0.00015 0.00020 0.00010 0.00015 0.00018 0.00060 -0.00080 -0.00038 0.00012 0.00008 0.00006 0.00002 0.00000 -0.00003 -0.00014 -0.00017 0.00009 0.00005 0.00004 0.00000 -0.00017 -0.00013 -0.00013 -0.00009 -0.00169 -0.00169 -0.00127 -0.00154 -0.00154 -0.00112 -0.00108 -0.00108 -0.00066 2.65194 2.82738 2.37123 2.72295 2.81597 2.65217 2.25449 2.68115 2.70181 2.73693 2.76903 2.87572 2.82604 2.08235 2.73604 2.71243 2.70620 2.70771 2.57199 2.06696 2.63080 2.05970 2.06628 2.07115 2.64135 2.06779 2.63745 2.07184 2.70128 2.07031 2.06957 2.89082 2.08193 2.08570 2.08982 2.08387 2.08525 2.01593 2.05834 2.13732 2.08751 2.06325 2.11161 2.10832 2.08540 2.06857 2.12895 1.92739 1.94365 1.86688 1.93808 1.92412 1.86130 2.08129 2.14396 2.05793 2.07703 2.09090 2.11522 2.12061 2.08208 2.08038 2.09250 2.08890 2.10162 2.08781 2.05198 2.14327 2.12166 2.07511 2.08637 2.11439 2.09637 2.07232 2.15569 1.92515 2.20232 2.10948 2.07054 2.10316 2.10584 2.09049 2.08683 2.08776 2.10342 2.09199 1.93131 1.80221 1.89208 1.95928 1.94747 1.92530 1.91228 1.93377 1.93716 1.88701 1.88958 1.90280 3.15483 3.11966 0.02989 -3.11878 1.49484 -2.68848 -0.64612 -0.49492 2.64471 2.65237 -0.49119 0.74863 -1.41315 2.84266 -2.39849 1.72291 -0.30446 3.08386 -0.06505 -0.05195 3.08233 3.12773 -0.03827 -0.01190 3.10529 3.14124 0.01919 -0.00237 -3.12441 0.02092 -3.11641 -3.09540 0.05046 0.27964 -2.84502 -2.88700 0.27153 -0.51337 2.64402 1.65161 -1.47418 -2.57262 0.58478 -0.01595 3.13435 3.12159 -0.01130 -3.13286 0.02463 0.01294 -3.11275 0.00179 -3.12936 3.13456 0.00341 0.00246 3.14147 -3.13023 0.00877 0.02348 -3.13478 -3.13503 -0.01011 0.00750 3.13858 3.12940 -0.02271 -0.00563 -3.14100 3.12027 -0.01510 0.00514 3.14077 -3.13382 0.00181 -0.00364 -3.13931 3.13174 -0.00393 3.05040 -1.15218 0.96449 1.04710 3.12771 -1.03880 -1.12443 0.95618 3.07285 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000175 0.000039 0.008364 0.001798 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.591025e-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 3 4 5 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 13 14 14 16 16 17 17 18 20 20 20 21 21 21 15 20 15 5 7 15 19 6 11 8 10 12 19 22 9 14 13 16 12 23 13 24 25 26 17 27 18 28 18 29 30 21 31 32 33 34 35 1.4033 1.4961 1.2547 1.4411 1.4902 1.4036 1.193 1.4188 1.4298 1.4483 1.4654 1.5218 1.4955 1.1018 1.4479 1.4354 1.4321 1.4329 1.3611 1.0938 1.3922 1.0899 1.0935 1.096 1.3978 1.0943 1.3957 1.0964 1.4296 1.0956 1.0952 1.5297 1.1017 1.1037 1.1059 1.1028 1.1035 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-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 = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0 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 15 5 5 7 3 3 6 5 5 8 3 3 3 12 12 19 6 6 9 8 8 13 6 6 12 5 5 13 7 7 10 9 9 11 8 8 17 1 1 2 9 9 18 14 14 18 16 16 17 1 1 1 21 21 31 20 20 20 33 33 34 1 3 3 3 5 5 5 6 6 6 7 7 7 7 7 7 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 20 20 20 20 20 20 21 21 21 21 21 21 20 7 15 15 6 11 11 8 10 10 12 19 22 19 22 22 9 14 14 13 16 16 12 23 23 13 24 24 10 25 25 11 26 26 17 27 27 2 3 3 18 28 28 18 29 29 17 30 30 21 31 32 31 32 32 33 34 35 34 35 35 115.4954 117.9133 122.4444 119.6417 118.2174 120.9843 120.7982 119.4844 118.5247 121.9756 110.4373 111.3649 106.9619 111.0297 110.2548 106.6435 119.2509 122.8301 117.9185 119.0077 119.7953 121.1951 121.4946 119.2856 119.2135 119.8944 119.6967 120.3994 119.6216 117.5762 122.7953 121.5549 118.8915 119.5509 121.1438 120.0999 118.7502 123.4898 110.3129 126.1957 120.8639 118.6331 120.5028 120.6517 119.7767 119.5706 119.6227 120.5132 119.8633 110.6231 103.2756 108.4025 112.273 111.5741 110.3274 109.5903 110.79 110.9963 108.1084 108.2691 109.0047 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 A62 4 19 7 21 -1 180.7278 -DE/DX|=|0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 20 20 15 15 15 7 7 15 15 5 5 5 15 15 15 5 5 7 7 3 3 11 11 3 3 6 6 5 5 10 10 5 5 8 8 3 3 19 19 22 22 6 6 14 14 6 6 9 9 8 8 16 16 8 8 13 13 6 6 23 23 5 5 24 24 8 8 27 27 9 9 28 28 14 14 29 29 1 1 1 31 31 31 32 32 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 16 16 16 16 17 17 17 17 20 20 20 20 20 20 20 20 15 15 20 20 20 5 5 5 5 7 7 7 7 7 7 15 15 15 15 6 6 6 6 11 11 11 11 8 8 8 8 10 10 10 10 12 12 12 12 12 12 9 9 9 9 14 14 14 14 13 13 13 13 16 16 16 16 12 12 12 12 13 13 13 13 17 17 17 17 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 2 3 21 31 32 6 11 6 11 12 19 22 12 19 22 1 2 1 2 8 10 8 10 13 24 13 24 9 14 9 14 12 23 12 23 10 25 10 25 10 25 13 16 13 16 17 27 17 27 11 26 11 26 18 28 18 28 7 25 7 25 9 26 9 26 18 29 18 29 17 30 17 30 16 30 16 30 33 34 35 33 34 35 33 34 1.5922 -178.8355 85.8211 -153.8553 -36.8124 -28.3719 151.4855 151.9145 -28.2282 42.9163 -80.9314 162.9103 -137.3618 98.7905 -17.3678 176.6347 -3.8073 -3.0741 176.4839 179.1994 -2.194 -0.6582 177.9484 180.0068 1.1235 -0.1396 -179.0228 1.1658 -178.5816 -177.391 2.8617 16.0401 -163.0456 -165.3898 15.5246 -29.4288 151.4998 94.612 -84.4593 -147.4218 33.5068 -0.8915 179.6101 178.8682 -0.6301 -179.5212 1.3815 0.7283 -178.369 0.0999 -179.3038 179.591 0.1873 0.1324 179.9814 -179.3547 0.4942 1.3352 -179.644 -179.5785 -0.5577 0.4228 179.8226 179.2981 -1.3021 -0.3231 -179.9642 178.7862 -0.855 0.2897 179.9502 -179.5565 0.1041 -0.1992 -179.8619 179.4427 -0.22 174.8719 -65.9182 55.3343 60.0828 179.2927 -59.4548 -64.3628 54.8471 -DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 264.1940999999998 AuxInfo=1/0/N:21,20,18,17,16,14,13,12,10,11,19,9,7,8,6,5,15,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.3,14.3,15.3,16.3,17.3,18.1,20.1/rA:35OO1NN1C3C3CC3C3C3C3C3C3C3C3C3C3C3C2CCHHHHHHHHHHHHHH/rB:;;;s3;s5;s3;s6;s8;s6;s5;s7s10;s9s11;s8;s1s2s3;s9;s14;s16s17;s4s7;s1;s20;s7;s10;s11;s12;s13;s14;s16;s17;s18;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.283919 0.000000 2.273602 2.355809 0.000000 3.966975 5.095117 3.428790 0.000000 3.642977 2.931327 1.438430 4.161382 0.000000 4.689901 4.277098 2.446913 4.514610 1.397213 0.000000 2.574923 3.659924 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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 1.13230 0.85938 0.94195 0.89328 0.98629 1.20085 1.26231 0.17313 0.39452 0.47021 1.13242 0.85924 0.96908 0.84018 1.28629 1.05899 1.07816 0.41469 0.21013 0.38343 1.15915 0.83107 0.81151 0.75796 0.96551 0.93628 1.18269 0.14211 0.10997 0.43099 1.16036 0.82964 0.94914 0.72702 0.85400 0.87894 1.01154 0.19873 0.19013 0.16852 1.17434 0.81383 0.75859 0.36143 0.81494 0.92563 0.84219 -0.06084 0.00399 0.10808 1.17423 0.81379 0.74540 0.45533 0.92017 0.89035 0.83611 -0.10854 0.00231 0.11612 1.17430 0.81407 0.73119 0.66110 0.96462 0.77352 0.88488 0.06436 -0.02663 0.10426 1.17430 0.81372 0.75231 0.45765 0.91904 0.89000 0.81719 -0.08909 -0.07670 0.11229 1.17430 0.81379 0.75471 0.43649 0.92886 0.88450 0.81590 -0.06197 -0.23619 0.05288 1.17435 0.81396 0.75389 0.50772 0.95104 0.87187 0.80867 0.07924 0.13485 0.17250 1.17431 0.81398 0.74971 0.55637 0.96670 0.88301 0.79422 0.10027 0.13122 0.18369 1.17433 0.81405 0.74550 0.53142 0.90188 0.89026 0.83075 -0.03184 0.17465 0.20796 1.17435 0.81393 0.75196 0.56912 0.93103 0.89350 0.80383 0.16924 0.17435 0.22264 1.17432 0.81398 0.75119 0.52526 0.92626 0.89626 0.81506 0.04602 0.18658 0.23596 1.17439 0.81427 0.79602 0.11936 0.83624 0.87313 0.80423 0.07668 0.08750 0.13505 1.17435 0.81397 0.75393 0.53929 0.92118 0.90162 0.80639 0.07814 0.21402 0.23296 1.17438 0.81408 0.75357 0.53165 0.94257 0.88248 0.79756 0.09619 0.09566 0.18106 1.17437 0.81412 0.75354 0.52691 0.94767 0.87791 0.80089 0.12984 0.04176 0.18194 1.17461 0.81368 0.78459 0.29683 0.80188 0.83603 0.90565 0.22160 0.20368 0.12769 1.17444 0.81416 0.75427 0.59253 0.73352 0.90621 0.93991 0.07319 0.14875 0.10707 1.17419 0.81439 0.72753 0.67186 0.92813 0.94155 0.86842 0.21389 0.22853 0.11564 0.48822 0.21507 0.51704 0.25701 0.50486 0.20304 0.51613 0.23851 0.51718 0.23826 0.52168 0.25987 0.51916 0.23315 0.51882 0.24879 0.51910 0.24697 0.51465 0.26634 0.51087 0.25575 0.50992 0.26481 0.50856 0.23516 0.50873 0.25245 -0.0589 -0.6040 2.8455 2.9095 -97.3322 -124.4989 -123.4769 -6.3083 8.8992 15.5258 17.7704 -9.3962 -8.3742 -6.3083 8.8992 15.5258 -6.6077 -22.9960 -27.4419 -48.3776 -35.6118 9.1347 -8.6884 -14.0303 11.5151 0.9717 -5795.8381 -1696.2815 -629.3988 -155.9740 -3.3017 6.4354 -1.2181 -119.7577 -102.9137 -1406.8067 -1256.0548 -366.1397 62.5366 23.8199 -15.1633 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 0 264.1940999999998 AuxInfo=1/0/N:21,20,18,17,16,14,13,12,10,11,19,9,7,8,6,5,15,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.3,14.3,15.3,16.3,17.3,18.1,20.1/rA:35OO1NN1C3C3CC3C3C3C3C3C3C3C3C3C3C3C2CCHHHHHHHHHHHHHH/rB:;;;s3;s5;s3;s6;s8;s6;s5;s7s10;s9s11;s8;s1s2s3;s9;s14;s16s17;s4s7;s1;s20;s7;s10;s11;s12;s13;s14;s16;s17;s18;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.342352 0.000000 2.303676 2.371640 0.000000 4.257132 5.395013 3.528436 0.000000 3.674589 2.925751 1.441082 4.110387 0.000000 4.727953 4.244420 2.454206 4.428135 1.418791 0.000000 2.628828 3.691180 1.490230 2.688267 2.511610 2.879839 0.000000 6.071229 5.229087 3.783716 5.486833 2.476564 1.448325 4.302395 0.000000 6.485312 5.176780 4.295374 6.150912 2.854369 2.498663 5.154714 1.447875 0.000000 4.769060 4.924085 2.800407 4.259669 2.479086 1.465354 2.493132 2.548074 3.856631 0.000000 4.333583 2.856963 2.498498 4.953898 1.429797 2.476816 3.786514 2.863936 2.464977 3.801645 0.000000 3.941813 4.725146 2.473919 3.525709 2.874879 2.466497 1.521760 3.778782 4.959419 1.361060 4.301525 0.000000 5.715620 4.127269 3.765216 5.891811 2.442705 2.850149 4.914543 2.481615 1.432140 4.314076 1.392216 5.135425 0.000000 7.254335 6.588204 4.986025 6.276451 3.809582 2.532206 5.218209 1.435370 2.470376 3.003350 4.298124 4.338169 3.778196 0.000000 1.403271 1.254729 1.403642 4.337929 2.493446 3.713089 2.502009 4.934337 5.193548 4.111251 2.988809 3.668349 4.361094 6.213947 0.000000 7.908333 6.489252 5.728256 7.379657 4.287267 3.809027 6.548250 2.492260 1.432902 5.039400 3.774226 6.239571 2.496004 2.832092 6.598586 0.000000 8.514890 7.626675 6.230207 7.458122 4.943627 3.806340 6.568881 2.467672 2.837466 4.400618 5.130137 5.734709 4.269488 1.397786 7.393200 2.442175 0.000000 8.810166 7.590080 6.551078 7.958102 5.144424 4.316850 7.151190 2.868965 2.460338 5.262310 4.925115 6.566091 3.771954 2.456601 7.566017 1.395743 1.429556 0.000000 3.365617 4.511050 2.465981 1.192993 3.216284 3.572190 1.495486 4.807396 5.562228 3.327637 4.255910 2.487079 5.301414 5.671929 3.375805 6.884826 6.945544 7.485016 0.000000 1.496145 2.756631 3.678992 5.506209 4.935447 6.090157 4.121746 7.370440 7.629186 6.210303 5.326937 5.403488 6.697716 8.607563 2.452556 9.019298 9.823567 10.014412 4.750332 0.000000 2.488090 3.331693 4.396570 5.582039 5.535393 6.812095 4.885155 8.010197 8.093888 7.103622 5.670058 6.328358 7.011595 9.320130 3.217727 9.442535 10.474463 10.536046 5.104508 1.529687 0.000000 2.093038 3.776266 2.095892 3.179551 3.388123 3.860753 1.101796 5.305634 6.139241 3.341397 4.582495 2.165784 5.806229 6.204663 2.534600 7.549019 7.571757 8.170852 2.096258 3.484554 4.400920 0.000000 5.768695 5.905816 3.871389 5.114722 3.451159 2.216251 3.492022 2.796300 4.224044 1.093811 4.671720 2.121819 4.959853 2.709000 5.140849 5.192520 4.045625 5.130516 4.266654 7.189216 8.150423 4.239354 0.000000 4.016768 2.262175 2.727032 5.171155 2.185476 3.458098 4.124296 3.953796 3.452646 4.663264 1.089922 4.935710 2.159140 5.388011 2.705440 4.653307 6.192567 5.891301 4.527999 4.766658 4.920816 4.745033 5.604685 0.000000 4.472275 5.585081 3.429616 3.950782 3.961618 3.477819 2.247672 4.693638 5.958442 2.158785 5.389978 1.093463 6.212910 5.030277 4.472756 7.182231 6.412719 7.379966 3.033790 5.865558 6.865770 2.478366 2.487444 5.996432 0.000000 6.398697 4.579996 4.650506 6.693942 3.436165 3.946150 5.878861 3.471307 2.183805 5.409940 2.155137 6.204245 1.096008 4.651159 5.034455 2.716923 4.899661 4.107640 6.188910 7.221806 7.383702 6.727057 6.041705 2.484420 7.287703 0.000000 7.319035 6.974962 5.138383 6.169137 4.189651 2.782649 5.076826 2.198447 3.470031 2.676285 4.963699 3.947234 4.672783 1.094278 6.436050 3.925874 2.150039 3.439501 5.551451 8.727366 9.531835 6.001653 2.045310 6.039104 4.437392 5.620377 0.000000 8.396893 6.765385 6.330246 8.026767 4.908176 4.678246 7.287724 3.477547 2.181960 5.998019 4.101271 7.136321 2.712846 3.928422 7.043154 1.096393 3.442971 2.168792 7.579573 9.394512 9.701580 8.264341 6.231054 4.794421 8.121903 2.471556 5.022212 0.000000 9.414431 8.639203 7.143589 8.173959 5.921783 4.691495 7.342302 3.457586 3.933009 5.045258 6.201329 6.360240 5.365011 2.162198 8.349275 3.430518 1.095570 2.188541 7.697948 10.755138 11.451890 8.323965 4.489656 7.271444 6.904326 5.977583 2.468264 4.344613 0.000000 9.878512 8.579480 7.629901 8.964795 6.213490 5.412040 8.242587 3.964084 3.455946 6.331529 5.899541 7.643623 4.661143 3.443100 8.614879 2.167909 2.191408 1.095199 8.540480 11.057792 11.548406 9.265443 6.136758 6.814532 8.433343 4.812629 4.332897 2.508324 2.515556 0.000000 2.051637 3.745555 4.328782 5.846156 5.681029 6.701596 4.455611 8.052408 8.453204 6.597812 6.245653 5.636243 7.621172 9.203577 3.275636 9.863052 10.476726 10.781300 5.100375 1.101702 2.197995 3.596322 7.511573 5.777023 5.900634 8.213024 9.207220 10.307048 11.355636 11.843932 0.000000 2.121148 2.422193 3.913144 6.305364 4.993414 6.168456 4.627279 7.357519 7.512860 6.405357 5.236228 5.769383 6.539126 8.617168 2.563741 8.855594 9.772731 9.885642 5.455236 1.103721 2.190838 4.090587 7.343522 4.632464 6.294563 6.991951 8.806668 9.173266 10.722810 10.900378 1.810185 0.000000 3.441629 4.135479 5.441539 6.633089 6.563002 7.852409 5.937271 9.035522 9.069913 8.140449 6.625509 7.351816 7.938984 10.357032 4.192574 10.396454 11.497605 11.521810 6.183872 2.167321 1.105873 5.376722 9.171633 5.811116 7.842101 8.236998 10.578779 10.604314 12.483836 12.520418 2.537452 2.555917 0.000000 2.799777 2.867628 4.207622 5.573579 5.125499 6.487913 4.960820 7.558003 7.465991 7.000176 5.006760 6.405316 6.281581 8.927022 3.036395 8.756709 9.993354 9.923512 5.128684 2.180303 1.102823 4.710470 8.071722 4.139850 7.090293 6.537748 9.256878 8.921689 11.011523 10.897408 3.110298 2.512508 1.788101 0.000000 2.719117 4.016962 4.548813 4.981158 5.745945 6.946685 4.754262 8.183743 8.357497 7.132241 6.001039 6.244472 7.347315 9.442974 3.618962 9.719788 10.630056 10.761756 4.688750 2.183410 1.103492 4.253034 8.183121 5.337599 6.708275 7.776434 9.589738 10.029178 11.576517 11.786551 2.553654 3.107729 1.790459 1.796248 0.000000 0.6515135 0.1849142 0.1605130 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= 230 230 230 230 230 MxSgAt= 35 MxSgA2= 35. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F 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= 11935 NPrTT= 61908 LenC2= 10430 LenP2D= 33811. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 2.84D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 230 230 230 230 230 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -914.577985770633 -914.447611509984 0.130374260649 -914.804417931465 -0.356806421481 -914.870414395977 -0.065996464511 -914.934744978277 -0.064330582300 -914.941863678494 -0.007118700217 -914.942851632652 -0.000987954159 -914.942953552700 -0.000101920047 -914.942975687174 -0.000022134474 -914.942990969152 -0.000015281978 -914.942994381778 -0.000003412626 -914.942992004246 0.000002377532 -914.942995365319 -0.000003361072 -914.942995477329 -0.000000112010 -914.942995484485 -0.000000007156 -914.942995484742 -0.000000000256 -914.942995484830 -0.000000000088 -914.942995484864 -0.000000000034 -914.942995485 18 9.112983737825e+02 -5.255806580824e+03 1.867189049442e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 191408 IEndB= 191408 NGot= 402653184 MDV= 402535299 LenX= 402535299 LenY= 402478214 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -2.31748121e-02 -2.37624599e-01 1.11949525e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000495782 0.013699584 0.003215236 -0.004838141 -0.063786565 -0.012780395 -0.000354208 -0.001837521 0.006645122 0.023572714 0.043508588 -0.075525837 0.014334723 -0.007606232 -0.003968681 -0.006127111 0.007284945 0.002485765 0.011741672 -0.007489190 0.007291624 0.002122461 0.010347386 0.006515251 -0.003494920 -0.014888490 -0.008451537 -0.017482649 -0.007501171 -0.001650137 0.020938292 -0.000784167 -0.000666908 0.012303542 0.008733642 0.008482355 -0.018786211 -0.002741038 -0.002872604 0.015673241 0.005369361 0.004970311 -0.007449858 0.058344252 0.011978230 0.011708868 -0.008856117 -0.004011434 -0.015982279 -0.001179759 -0.002050577 -0.014376928 0.006776505 0.002451611 -0.016328434 -0.037941641 0.070014731 0.003927462 0.004820004 0.009818844 0.002493690 -0.003880290 -0.011558027 -0.014693904 -0.001213811 -0.014240578 0.004566543 0.002785572 0.001579486 -0.004093343 0.003498952 0.001668908 -0.000705337 0.004147185 0.002787971 -0.000148421 -0.002184781 -0.001664980 -0.003304571 0.002279775 0.000235513 -0.000611286 -0.003760734 -0.002244176 -0.002430284 0.002984067 0.001519492 -0.004091621 -0.001838243 -0.001512434 0.004330687 -0.006937592 -0.001862173 0.002577968 -0.000383129 -0.000524820 0.005039574 -0.002305239 0.001749934 -0.001480096 -0.001988249 0.000973908 0.000952380 0.004524140 0.001201004 0.075525837 0.016181436 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -914.956490211135 -914.956946042962 -0.000455831827 -914.956928921954 0.000017121008 -914.956951639947 -0.000022717993 -914.957016635745 -0.000064995799 -914.957014156563 0.000002479182 -914.957017718813 -0.000003562250 -914.957019536244 -0.000001817431 -914.957020020960 -0.000000484716 -914.957020032025 -0.000000011066 -914.957020032432 -0.000000000407 -914.957020032471 -0.000000000039 -914.957020032520 -0.000000000049 -914.957020033 13 9.104073022619e+02 -5.223806479104e+03 1.851735180261e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 191408 IEndB= 191408 NGot= 402653184 MDV= 402535299 LenX= 402535299 LenY= 402478214 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. Fock matrices will be formed incrementally for 20 cycles. 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.816259 -18.763447 -14.072246 -14.022300 -10.063217 -10.000574 -9.967970 -9.966813 -9.953274 -9.931587 -9.930739 -9.929383 -9.928424 -9.923344 -9.915465 -9.914477 -9.913553 -9.913449 -9.912947 -9.912530 -9.899006 -1.025305 -0.942511 -0.904670 -0.841197 -0.805289 -0.763317 -0.757581 -0.719246 -0.710200 -0.685357 -0.673877 -0.650300 -0.612759 -0.583977 -0.574269 -0.561716 -0.531069 -0.520892 -0.504410 -0.493340 -0.474844 -0.460741 -0.454450 -0.437442 -0.428984 -0.422218 -0.407555 -0.407283 -0.400399 -0.393105 -0.379846 -0.373535 -0.368223 -0.362641 -0.358630 -0.353054 -0.342376 -0.336813 -0.320899 -0.314025 -0.310741 -0.308466 -0.305663 -0.296993 -0.294399 -0.284561 -0.267046 -0.261901 -0.244966 -0.240422 -0.217110 -0.192380 -0.095000 -0.056297 -0.052413 -0.030237 -0.017776 -0.010037 0.012839 0.033299 0.048969 0.076832 0.081194 0.087909 0.095712 0.097519 0.099524 0.121090 0.121901 0.126057 0.128986 0.133208 0.134748 0.149606 0.151346 0.160118 0.167170 0.168889 0.180462 0.182838 0.186466 0.190660 0.195957 0.200312 0.213047 0.220472 0.228015 0.231062 0.240460 0.245948 0.248134 0.254219 0.257116 0.260761 0.270444 0.272812 0.280929 0.292447 0.296586 0.303458 0.310756 0.316592 0.321763 0.326418 0.328220 0.335965 0.340862 0.345978 0.351254 0.356977 0.358893 0.362914 0.373408 0.376134 0.377417 0.390198 0.396610 0.401873 0.405969 0.410761 0.416765 0.420285 0.429037 0.438848 0.446537 0.458153 0.463069 0.466352 0.474365 0.484336 0.489823 0.506941 0.517277 0.524972 0.536263 0.545009 0.568038 0.569884 0.581409 0.593752 0.616813 0.620414 0.633103 0.639174 0.644808 0.660298 0.667284 0.691556 0.697761 0.730673 0.743675 0.750501 0.779057 0.794335 0.802358 0.818461 0.827518 0.840357 0.851173 0.872478 0.892030 0.911760 0.927519 0.929604 0.947220 0.958320 0.961811 0.977798 0.991505 0.997824 1.012162 1.016396 1.025396 1.036303 1.057814 1.075784 1.088198 1.110264 1.127848 1.149506 1.171307 1.194724 1.203243 1.217074 1.248659 1.263951 1.277967 1.301448 1.317581 1.372603 1.414477 1.435443 1.463788 1.530783 1.680881 1.737925 22.254921 22.381527 22.454086 22.476771 22.484097 22.512920 22.564577 22.580212 22.599152 22.607981 22.637383 22.677272 22.684309 22.714265 22.752244 22.760345 22.796880 31.475858 31.516836 41.505848 41.545704 29.116059 29.117013 22.045711 22.047792 15.958512 15.958160 15.955216 15.959813 15.948904 15.953055 15.954741 15.953359 15.954379 15.953193 15.953805 15.955372 15.953485 15.954310 15.954198 15.955797 15.956742 2.399478 2.765684 1.945580 2.236635 1.516007 1.610973 1.563734 1.611653 1.564828 1.647068 1.669464 1.691566 1.627530 1.547366 1.533303 1.421350 1.632129 1.470592 1.490864 1.615328 1.168183 1.354085 1.350490 1.265588 1.427946 1.492509 1.495130 1.448267 1.669918 1.393678 1.473002 1.352681 1.367212 1.179451 1.339145 1.315982 1.361565 1.461724 1.324885 1.492896 1.517408 1.791411 1.530513 1.532064 1.527921 1.153728 1.908919 1.937515 1.968450 1.619026 1.468030 1.393582 1.505260 1.494036 1.593198 1.971563 1.960956 1.850514 1.656731 2.204404 1.811551 1.642125 1.440135 1.472448 1.388272 1.300809 1.250973 1.520336 1.260536 1.715420 1.443733 1.506864 1.660028 0.939365 1.437468 1.460096 1.718604 1.444549 1.343559 1.329449 1.317613 1.335187 1.449131 1.576437 1.331222 1.349514 1.253666 1.333743 1.348208 1.454508 1.255807 1.577248 1.613038 1.523550 1.442988 1.595552 1.549218 1.544302 1.640557 1.747019 1.361847 1.520124 1.906353 2.106495 1.763885 1.557332 1.738036 1.774968 1.477085 1.715643 1.888133 1.576339 1.894876 1.366395 1.761815 1.662088 1.929482 1.856643 2.002421 2.037957 2.285216 1.970724 2.256460 2.083537 1.836173 2.138570 1.788408 1.929550 1.715477 2.151740 2.061989 1.774610 2.103253 2.087415 2.081803 2.247824 2.075520 2.217113 2.157612 2.061259 2.416250 2.818392 2.216807 2.986476 2.601942 2.263904 2.538484 2.338318 2.411310 2.642788 2.737206 2.248709 2.622869 2.484541 2.840690 2.564076 2.472452 2.432581 2.599825 3.043581 3.157728 2.889710 2.930513 2.904632 2.722748 2.933370 2.911824 3.079625 2.973812 2.954488 2.899728 2.969970 3.035216 2.744218 2.874340 2.650712 2.580163 2.655516 2.595255 2.745160 2.892009 2.919112 2.915267 3.014161 2.901261 2.982779 2.863218 3.671723 2.933881 3.283263 3.078457 2.972690 2.942181 3.965871 5.080033 5.329229 57.410741 57.396606 57.409985 57.408386 57.406601 57.402077 57.399778 57.397638 57.395162 57.382465 57.412639 57.405735 57.404853 57.399270 57.398859 57.389660 57.380199 80.061447 80.070747 105.847876 105.841401 9.104073022619D+02 PT5486.200S Fri Mar 2 14:42:45 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.314232 -0.232616 -0.327229 0.031987 0.257827 0.154720 -0.145668 0.229286 0.436721 -0.268081 -0.353487 -0.238977 -0.503954 -0.370888 0.283132 -0.435862 -0.269199 -0.248952 -0.166243 -0.244062 -0.684115 0.296708 0.225946 0.292101 0.245358 0.244561 0.218452 0.247687 0.232390 0.233937 0.219001 0.233379 0.225267 0.256283 0.238822 0.00000 -10.00057 -9.96797 -9.96681 -9.95327 -9.93159 -9.93074 -9.92938 -9.92842 -9.92334 -9.91547 -9.91448 -9.91355 -9.91345 -9.91295 -9.91253 -9.89901 -1.02530 -0.94251 -0.90467 -0.84120 -0.80529 -0.76332 -0.75758 -0.71925 -0.71020 -0.68536 -0.67388 -0.65030 -0.61276 -0.58398 -0.57427 -0.56172 -0.53107 -0.52089 -0.50441 -0.49334 -0.47484 -0.46074 -0.45445 -0.43744 -0.42898 -0.42222 -0.40756 -0.40728 -0.40040 -0.39310 -0.37985 -0.37354 -0.36822 -0.36264 -0.35863 -0.35305 -0.34238 -0.33681 -0.32090 -0.31402 -0.31074 -0.30847 -0.30566 -0.29699 -0.29440 -0.28456 -0.26705 -0.26190 -0.24497 -0.24042 -0.21711 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1.07578 1.08820 1.11026 1.12785 1.14951 1.17131 1.19472 1.20324 1.21707 1.24866 1.26395 1.27797 1.30145 1.31758 1.37260 1.41448 1.43544 1.46379 1.53078 1.68088 1.73792 22.25492 22.38153 22.45409 22.47677 22.48410 22.51292 22.56458 22.58021 22.59915 22.60798 22.63738 22.67727 22.68431 22.71426 22.75224 22.76034 22.79688 31.47586 31.51684 41.50585 41.54570 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.81626 -18.76345 -14.07225 -14.02230 -10.06322 -10.00057 -9.96797 -9.96681 -9.95327 -9.93159 -9.93074 -9.92938 -9.92842 -9.92334 -9.91547 -9.91448 -9.91355 -9.91345 -9.91295 -9.91253 -9.89901 -1.02530 -0.94251 -0.90467 -0.84120 -0.80529 -0.76332 -0.75758 -0.71925 -0.71020 -0.68536 -0.67388 -0.65030 -0.61276 -0.58398 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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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 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 1.13236 0.85935 0.94457 0.90342 0.97442 1.17909 1.27088 0.18749 0.39498 0.47720 1.13252 0.85917 0.97282 0.86076 1.28466 1.02667 1.07335 0.43099 0.22037 0.40200 1.15915 0.83107 0.81284 0.75014 0.96774 0.93582 1.18369 0.13874 0.09491 0.43466 1.16047 0.82959 0.95653 0.75340 0.83405 0.86997 0.99674 0.21813 0.20281 0.17579 1.17436 0.81386 0.75798 0.37170 0.80877 0.91736 0.84560 -0.08176 0.01166 0.09883 1.17427 0.81382 0.74543 0.47997 0.91326 0.88079 0.83203 -0.10985 0.02754 0.09459 1.17429 0.81407 0.73251 0.65791 0.98614 0.76965 0.87243 0.09948 -0.01892 0.08604 1.17434 0.81375 0.75074 0.48539 0.91313 0.87527 0.81742 -0.09724 -0.07232 0.10136 1.17434 0.81381 0.75450 0.45038 0.92649 0.87000 0.81611 -0.07553 -0.20521 0.03606 1.17438 0.81399 0.75434 0.51962 0.93722 0.85531 0.82385 0.08143 0.14960 0.16452 1.17434 0.81400 0.75175 0.55278 0.95672 0.87551 0.79707 0.11848 0.13369 0.18501 1.17438 0.81410 0.74738 0.53559 0.88823 0.87644 0.83284 -0.02537 0.19067 0.18869 1.17437 0.81397 0.75185 0.58130 0.92195 0.88162 0.81011 0.15729 0.18162 0.21796 1.17436 0.81400 0.75063 0.54634 0.91684 0.88869 0.81411 0.04596 0.19010 0.23740 1.17448 0.81428 0.79668 0.14764 0.82118 0.86318 0.79038 0.08374 0.07619 0.15282 1.17438 0.81399 0.75304 0.55761 0.91460 0.88826 0.80968 0.07577 0.21423 0.23290 1.17441 0.81411 0.75423 0.53773 0.93340 0.87217 0.79782 0.09346 0.10053 0.17845 1.17440 0.81414 0.75379 0.53739 0.94089 0.86615 0.80053 0.12758 0.05692 0.17504 1.17468 0.81373 0.78909 0.32880 0.77640 0.82392 0.89583 0.22817 0.20107 0.11691 1.17446 0.81418 0.75262 0.60323 0.74952 0.88500 0.93287 0.07167 0.14468 0.11638 1.17423 0.81440 0.72792 0.67486 0.91800 0.93284 0.86922 0.20231 0.22027 0.12633 0.50127 0.19173 0.51606 0.25359 0.50974 0.20721 0.51272 0.24402 0.51497 0.24287 0.51868 0.25787 0.51595 0.23905 0.51597 0.25500 0.51573 0.25305 0.51590 0.26123 0.50995 0.24990 0.50659 0.27445 0.50801 0.24237 0.50801 0.25947 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.323767 -0.263309 -0.308758 0.002533 0.281637 0.148164 -0.173606 0.238172 0.439047 -0.274243 -0.359341 -0.222957 -0.492042 -0.378423 0.279426 -0.434473 -0.256313 -0.246830 -0.148593 -0.244601 -0.660371 0.307002 0.230355 0.283056 0.243258 0.242168 0.223454 0.244993 0.229024 0.231221 0.222874 0.240147 0.218953 0.249618 0.232523 0.00000 4.27125589e-02 -2.42913683e-01 1.11038328e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1086 -0.6174 2.8223 2.8911 -93.8657 -126.1382 -124.2449 -5.1182 8.1507 17.8375 20.8839 -11.3886 -9.4953 -5.1182 8.1507 17.8375 8.4510 -31.4558 -18.5463 -40.5998 -35.2545 11.0613 -9.4149 -19.1010 14.6979 -1.4409 -5740.6990 -1752.8657 -700.6430 -126.4975 -2.2663 37.4114 41.1300 -122.6112 -62.3498 -1394.7276 -1269.8524 -390.0120 63.7144 17.3756 -10.7047 0 -914.95702 8.104E-9 5.585E-5 15.5267029,-8.467163,-7.0595399,-3.805276,6.0598227,13.2617785 C01 [X(C17H14N2O2)] 0.0427126 -0.2429137 1.1103833 @ 0.000001134 0.000082889 0.000138472 -0.000071692 -0.000135126 -0.000069534 -0.000109032 -0.000118467 -0.000032362 -0.000028896 0.000013473 -0.000041555 0.000124126 -0.000014261 -0.000038984 -0.000013165 0.000012684 0.000047372 -0.000042389 -0.000067211 -0.000117871 0.000009440 0.000017997 -0.000005674 -0.000011429 -0.000026884 -0.000015976 -0.000001774 -0.000038941 -0.000091790 -0.000091188 -0.000022226 0.000003190 -0.000037823 0.000022014 0.000071098 -0.000023645 0.000095338 0.000061997 0.000008953 -0.000020736 -0.000008484 -0.000056841 0.000264152 0.000085547 -0.000006291 0.000032162 0.000024571 0.000024888 -0.000054506 -0.000035394 0.000033137 0.000032341 0.000022433 0.000077124 -0.000034087 0.000039304 -0.000023482 -0.000023895 -0.000100454 -0.000019114 -0.000045139 -0.000144699 0.000082559 0.000012291 0.000050016 0.000047239 -0.000003932 0.000027162 0.000031569 0.000013135 0.000005812 0.000007630 -0.000030376 -0.000012718 0.000019099 0.000000867 0.000002562 -0.000045508 -0.000019809 -0.000035092 -0.000002173 0.000015707 0.000015777 0.000002996 -0.000004730 -0.000002542 0.000018854 0.000009254 0.000012857 0.000015187 -0.000000327 -0.000001378 0.000019568 0.000025240 0.000024482 0.000017251 0.000015486 0.000035848 0.000039168 0.000011432 0.000053912 0.000004518 -0.000015811 0.000032098 264.1940999999998 AuxInfo=1/0/N:21,20,18,17,16,14,13,12,10,11,19,9,7,8,6,5,15,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.3,14.3,15.3,16.3,17.3,18.1,20.1/rA:35OO1NN1C3C3CC3C3C3C3C3C3C3C3C3C3C3C2CCHHHHHHHHHHHHHH/rB:;;;s3;s5;s3;s6;s8;s6;s5;s7s10;s9s11;s8;s1s2s3;s9;s14;s16s17;s4s7;s1;s20;s7;s10;s11;s12;s13;s14;s16;s17;s18;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2071 CBGUSER 000267438 EM64L-G09RevD.01 2-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C17H14N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 264.1940999999998 0 1 AuxInfo=1/0/N:21,20,18,17,16,14,13,12,10,11,19,9,7,8,6,5,15,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.3,14.3,15.3,16.3,17.3,18.1,20.1/rA:35OO1NN1C3C3CC3C3C3C3C3C3C3C3C3C3C3C2CCHHHHHHHHHHHHHH/rB:;;;s3;s5;s3;s6;s8;s6;s5;s7s10;s9s11;s8;s1s2s3;s9;s14;s16s17;s4s7;s1;s20;s7;s10;s11;s12;s13;s14;s16;s17;s18;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10556.inp" -scrdir="/scratch/" chk=000267438-Freq.chk nprocshared=4 mem=3GB #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 000267438 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000238 0.000067 0.048408 0.017363 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.845517e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1546.7069871632 238 560 238 73 73 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 264.1940999999998 AuxInfo=1/0/N:21,20,18,17,16,14,13,12,10,11,19,9,7,8,6,5,15,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.3,14.3,15.3,16.3,17.3,18.1,20.1/rA:35OO1NN1C3C3CC3C3C3C3C3C3C3C3C3C3C3C2CCHHHHHHHHHHHHHH/rB:;;;s3;s5;s3;s6;s8;s6;s5;s7s10;s9s11;s8;s1s2s3;s9;s14;s16s17;s4s7;s1;s20;s7;s10;s11;s12;s13;s14;s16;s17;s18;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.342352 0.000000 2.303677 2.371641 0.000000 4.257132 5.395013 3.528436 0.000000 3.674589 2.925751 1.441081 4.110387 0.000000 4.727953 4.244420 2.454205 4.428135 1.418791 0.000000 2.628828 3.691180 1.490230 2.688268 2.511611 2.879839 0.000000 6.071229 5.229087 3.783716 5.486833 2.476565 1.448325 4.302395 0.000000 6.485312 5.176780 4.295373 6.150912 2.854370 2.498663 5.154715 1.447875 0.000000 4.769060 4.924085 2.800407 4.259669 2.479085 1.465354 2.493132 2.548074 3.856631 0.000000 4.333583 2.856963 2.498498 4.953898 1.429797 2.476816 3.786514 2.863935 2.464976 3.801645 0.000000 3.941814 4.725147 2.473919 3.525709 2.874879 2.466497 1.521761 3.778782 4.959419 1.361060 4.301525 0.000000 5.715620 4.127270 3.765216 5.891811 2.442706 2.850150 4.914543 2.481615 1.432139 4.314076 1.392216 5.135426 0.000000 7.254335 6.588205 4.986025 6.276451 3.809583 2.532206 5.218209 1.435371 2.470376 3.003351 4.298124 4.338169 3.778196 0.000000 1.403271 1.254729 1.403642 4.337928 2.493446 3.713090 2.502008 4.934337 5.193548 4.111250 2.988809 3.668350 4.361095 6.213948 0.000000 7.908333 6.489253 5.728256 7.379658 4.287268 3.809028 6.548251 2.492260 1.432902 5.039400 3.774227 6.239572 2.496004 2.832092 6.598586 0.000000 8.514890 7.626675 6.230207 7.458122 4.943628 3.806340 6.568881 2.467672 2.837466 4.400619 5.130136 5.734709 4.269488 1.397785 7.393200 2.442175 0.000000 8.810165 7.590080 6.551078 7.958101 5.144424 4.316850 7.151190 2.868965 2.460338 5.262310 4.925115 6.566091 3.771953 2.456600 7.566018 1.395742 1.429556 0.000000 3.365617 4.511050 2.465981 1.192992 3.216283 3.572190 1.495487 4.807396 5.562228 3.327637 4.255910 2.487079 5.301414 5.671929 3.375804 6.884826 6.945543 7.485016 0.000000 1.496145 2.756630 3.678992 5.506209 4.935446 6.090157 4.121745 7.370440 7.629185 6.210302 5.326936 5.403488 6.697715 8.607563 2.452555 9.019298 9.823567 10.014411 4.750332 0.000000 2.488091 3.331692 4.396571 5.582039 5.535393 6.812095 4.885155 8.010197 8.093888 7.103622 5.670058 6.328359 7.011595 9.320130 3.217726 9.442536 10.474463 10.536046 5.104509 1.529687 0.000000 2.093038 3.776266 2.095892 3.179551 3.388122 3.860752 1.101795 5.305634 6.139241 3.341397 4.582495 2.165784 5.806229 6.204663 2.534600 7.549019 7.571757 8.170851 2.096258 3.484554 4.400920 0.000000 5.768695 5.905816 3.871388 5.114721 3.451159 2.216250 3.492022 2.796300 4.224044 1.093811 4.671720 2.121818 4.959853 2.708999 5.140849 5.192520 4.045625 5.130516 4.266654 7.189216 8.150423 4.239354 0.000000 4.016769 2.262176 2.727033 5.171155 2.185476 3.458098 4.124297 3.953796 3.452645 4.663264 1.089922 4.935711 2.159140 5.388011 2.705441 4.653307 6.192567 5.891301 4.527999 4.766658 4.920817 4.745034 5.604685 0.000000 4.472276 5.585081 3.429616 3.950781 3.961618 3.477819 2.247672 4.693639 5.958442 2.158785 5.389978 1.093462 6.212910 5.030276 4.472756 7.182231 6.412719 7.379965 3.033790 5.865558 6.865770 2.478366 2.487444 5.996433 0.000000 6.398697 4.579995 4.650505 6.693942 3.436164 3.946150 5.878860 3.471306 2.183804 5.409939 2.155136 6.204244 1.096007 4.651159 5.034455 2.716923 4.899661 4.107640 6.188909 7.221805 7.383702 6.727056 6.041704 2.484419 7.287702 0.000000 7.319035 6.974962 5.138382 6.169137 4.189651 2.782649 5.076826 2.198447 3.470032 2.676285 4.963700 3.947234 4.672783 1.094278 6.436050 3.925874 2.150040 3.439500 5.551451 8.727366 9.531836 6.001653 2.045310 6.039104 4.437392 5.620377 0.000000 8.396893 6.765385 6.330246 8.026767 4.908176 4.678246 7.287725 3.477546 2.181960 5.998018 4.101271 7.136321 2.712846 3.928422 7.043154 1.096393 3.442971 2.168792 7.579572 9.394512 9.701580 8.264341 6.231053 4.794420 8.121903 2.471556 5.022211 0.000000 9.414431 8.639203 7.143589 8.173958 5.921783 4.691495 7.342302 3.457586 3.933009 5.045258 6.201329 6.360239 5.365011 2.162198 8.349275 3.430518 1.095570 2.188541 7.697948 10.755138 11.451890 8.323965 4.489656 7.271443 6.904326 5.977582 2.468264 4.344612 0.000000 9.878512 8.579481 7.629901 8.964795 6.213491 5.412040 8.242587 3.964084 3.455946 6.331529 5.899541 7.643624 4.661143 3.443099 8.614880 2.167908 2.191408 1.095200 8.540480 11.057792 11.548406 9.265443 6.136758 6.814532 8.433342 4.812629 4.332897 2.508324 2.515555 0.000000 2.051637 3.745555 4.328783 5.846156 5.681029 6.701596 4.455611 8.052409 8.453204 6.597812 6.245654 5.636243 7.621172 9.203578 3.275636 9.863053 10.476726 10.781301 5.100375 1.101703 2.197996 3.596323 7.511573 5.777024 5.900635 8.213024 9.207220 10.307048 11.355636 11.843932 0.000000 2.121148 2.422193 3.913145 6.305364 4.993414 6.168456 4.627279 7.357518 7.512860 6.405357 5.236228 5.769383 6.539126 8.617168 2.563741 8.855595 9.772731 9.885642 5.455236 1.103721 2.190837 4.090587 7.343522 4.632464 6.294563 6.991951 8.806669 9.173266 10.722810 10.900378 1.810185 0.000000 3.441629 4.135479 5.441540 6.633090 6.563002 7.852409 5.937271 9.035522 9.069913 8.140449 6.625509 7.351817 7.938985 10.357032 4.192574 10.396455 11.497605 11.521811 6.183873 2.167322 1.105873 5.376723 9.171633 5.811117 7.842102 8.236998 10.578779 10.604314 12.483836 12.520418 2.537453 2.555917 0.000000 2.799777 2.867627 4.207622 5.573579 5.125498 6.487913 4.960819 7.558003 7.465990 7.000176 5.006760 6.405316 6.281581 8.927022 3.036395 8.756709 9.993354 9.923511 5.128683 2.180303 1.102823 4.710471 8.071722 4.139851 7.090293 6.537748 9.256879 8.921689 11.011523 10.897408 3.110298 2.512508 1.788101 0.000000 2.719117 4.016962 4.548813 4.981157 5.745945 6.946684 4.754262 8.183742 8.357497 7.132241 6.001039 6.244472 7.347315 9.442974 3.618962 9.719789 10.630056 10.761755 4.688749 2.183411 1.103492 4.253034 8.183120 5.337600 6.708275 7.776433 9.589738 10.029178 11.576517 11.786551 2.553654 3.107729 1.790459 1.796248 0.000000 C17H14N2O2 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 0 264.1940999999998 AuxInfo=1/0/N:21,20,18,17,16,14,13,12,10,11,19,9,7,8,6,5,15,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.3,14.3,15.3,16.3,17.3,18.1,20.1/rA:35OO1NN1C3C3CC3C3C3C3C3C3C3C3C3C3C3C2CCHHHHHHHHHHHHHH/rB:;;;s3;s5;s3;s6;s8;s6;s5;s7s10;s9s11;s8;s1s2s3;s9;s14;s16s17;s4s7;s1;s20;s7;s10;s11;s12;s13;s14;s16;s17;s18;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6515135 0.1849142 0.1605130 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= 11935 NPrTT= 61908 LenC2= 10430 LenP2D= 33811. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 2.84D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 230 230 230 230 230 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -914.602652347875 -914.393079531786 0.209572816090 -914.812943989987 -0.419864458201 -914.860189538609 -0.047245548622 -914.942085012271 -0.081895473661 -914.954833944257 -0.012748931986 -914.956679971771 -0.001846027514 -914.956936323746 -0.000256351975 -914.956970912770 -0.000034589024 -914.956974465247 -0.000003552477 -914.956939061112 0.000035404134 -914.956941966292 -0.000002905179 -914.956939177602 0.000002788690 -914.956942505220 -0.000003327618 -914.956942647036 -0.000000141817 -914.956942651342 -0.000000004306 -914.956942651475 -0.000000000133 -914.956942651535 -0.000000000061 -914.956942651550 -0.000000000015 -914.956942652 19 9.104078637566e+02 -5.223807590953e+03 1.851735797382e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 191800 IEndB= 191800 NGot= 402653184 MDV= 402534907 LenX= 402534907 LenY= 402477822 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652592 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 108 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 108 NMatS0= 108 NMatT0= 0 NMatD0= 108 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.20D-14 1.00D-09 XBig12= 7.89D+02 1.73D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.20D-14 1.00D-09 XBig12= 1.72D+02 3.44D+00. 105 vectors produced by pass 2 Test12= 1.20D-14 1.00D-09 XBig12= 1.05D+00 1.18D-01. 105 vectors produced by pass 3 Test12= 1.20D-14 1.00D-09 XBig12= 8.79D-04 2.47D-03. 84 vectors produced by pass 4 Test12= 1.20D-14 1.00D-09 XBig12= 1.44D-07 2.64D-05. 17 vectors produced by pass 5 Test12= 1.20D-14 1.00D-09 XBig12= 1.17D-11 4.15D-07. 3 vectors produced by pass 6 Test12= 1.20D-14 1.00D-09 XBig12= 3.10D-15 9.57D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 524 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 214.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 321.628 -10.834 200.168 -0.551 -17.566 122.349 583.224 -25.936 448.605 3.093 -57.624 226.616 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4174.500S Fri Mar 2 15:00:31 2018 -18.81626 -18.76345 -14.07224 -14.02230 -10.06322 -10.00058 -9.96796 -9.96681 -9.95327 -9.93157 -9.93073 -9.92936 -9.92841 -9.92333 -9.91545 -9.91446 -9.91354 -9.91343 -9.91294 -9.91252 -9.89900 -1.02531 -0.94251 -0.90467 -0.84120 -0.80528 -0.76331 -0.75758 -0.71924 -0.71020 -0.68535 -0.67387 -0.65030 -0.61276 -0.58397 -0.57426 -0.56171 -0.53107 -0.52089 -0.50441 -0.49334 -0.47483 -0.46074 -0.45445 -0.43744 -0.42898 -0.42222 -0.40755 -0.40728 -0.40040 -0.39310 -0.37984 -0.37353 -0.36822 -0.36263 -0.35862 -0.35305 -0.34237 -0.33681 -0.32089 -0.31402 -0.31074 -0.30846 -0.30566 -0.29699 -0.29440 -0.28455 -0.26704 -0.26190 -0.24497 -0.24042 -0.21711 -0.19238 -0.09500 -0.05629 -0.05240 -0.03023 -0.01777 -0.01003 0.01285 0.03330 0.04898 0.07684 0.08120 0.08793 0.09572 0.09752 0.09954 0.12109 0.12192 0.12605 0.12899 0.13320 0.13476 0.14957 0.15135 0.16011 0.16717 0.16889 0.18043 0.18286 0.18643 0.19065 0.19595 0.20032 0.21304 0.22050 0.22806 0.23104 0.24046 0.24600 0.24815 0.25424 0.25712 0.26077 0.27046 0.27283 0.28096 0.29245 0.29663 0.30346 0.31081 0.31662 0.32176 0.32645 0.32826 0.33599 0.34089 0.34597 0.35132 0.35705 0.35892 0.36288 0.37341 0.37618 0.37744 0.39026 0.39665 0.40190 0.40601 0.41085 0.41677 0.42028 0.42904 0.43885 0.44651 0.45817 0.46308 0.46636 0.47433 0.48436 0.48985 0.50700 0.51726 0.52496 0.53628 0.54503 0.56802 0.56989 0.58144 0.59371 0.61686 0.62043 0.63307 0.63918 0.64476 0.66032 0.66729 0.69156 0.69776 0.73067 0.74368 0.75048 0.77906 0.79431 0.80238 0.81848 0.82747 0.84030 0.85114 0.87250 0.89203 0.91175 0.92756 0.92959 0.94721 0.95834 0.96183 0.97783 0.99150 0.99783 1.01216 1.01643 1.02540 1.03630 1.05781 1.07579 1.08821 1.11027 1.12789 1.14951 1.17132 1.19473 1.20328 1.21706 1.24870 1.26394 1.27795 1.30147 1.31760 1.37261 1.41443 1.43546 1.46378 1.53079 1.68089 1.73787 22.25493 22.38152 22.45409 22.47678 22.48410 22.51293 22.56459 22.58022 22.59916 22.60798 22.63739 22.67728 22.68432 22.71428 22.75226 22.76036 22.79689 31.47586 31.51684 41.50585 41.54570 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.323738 -0.263319 -0.308680 0.002549 0.281581 0.148394 -0.173775 0.238189 0.439048 -0.274249 -0.359343 -0.222953 -0.492008 -0.378397 0.279325 -0.434520 -0.256370 -0.246844 -0.148644 -0.244699 -0.660306 0.307083 0.230335 0.283090 0.243289 0.242165 0.223431 0.244997 0.229032 0.231207 0.222886 0.240187 0.218952 0.249600 0.232504 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O N N C C C C C C C C C C C C C C C C C -0.323738 -0.263319 -0.308680 0.002549 0.281581 0.148394 0.133308 0.238189 0.439048 -0.043914 -0.076253 0.020335 -0.249844 -0.154966 0.279325 -0.189523 -0.027337 -0.015638 -0.148644 0.218374 0.040750 0.00000 -1.04380036e-01 -4.81427408e-03 -1.13265207e+00 3.21627739e+02 -1.08342579e+01 2.00168181e+02 -5.51030811e-01 -1.75655080e+01 1.22349293e+02 -8.9605 -5.0892 0.0001 0.0004 0.0007 3.1078 28.4329 38.4013 47.1538 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.4096 38.3521 47.0835 67.7312 86.4213 92.8744 122.2360 137.6469 156.9634 201.4233 220.8511 244.0284 252.3641 265.3304 321.1474 333.7329 388.9069 396.4692 420.5753 433.3341 441.7483 474.2092 489.0083 516.3747 525.2680 552.3178 558.1937 601.5602 647.5439 668.1111 691.4313 694.4427 717.8388 736.0180 756.3531 770.0622 800.9392 813.4462 822.5876 836.5853 866.7152 878.3403 883.3026 915.4246 950.8433 955.3944 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