Gaussian 09 GINC-KIMIK2019 CBGUSER 000226495 EM64L-G09RevD.01 9-Jan-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 314.2544999999998 0 1 AuxInfo=1/0/N:23,21,22,16,17,19,20,14,15,13,18,8,9,12,10,11,5,7,6,2,3,4,1/E:(2,3)(6,7)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,19.2,21.1,22.1/rA:36SOO1O1NN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:s1;s1;s1;;;s6;;s8;s1s8;s5s9;s6s11;s10s12;s8;s9;s14;s15s16;s7;s18;s18;s19;s20;s21s22;s13;s14;s15;s16;s17;s5;s5;s2;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20167.inp" -scrdir="/scratch/" chk=000226495.chk nprocshared=4 mem=7500MB #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 000226495 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 32 16 16 16 14 14 14 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 31.9720718 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 1 1 2 5 5 5 6 6 7 8 8 8 9 9 10 11 12 13 14 14 15 15 16 16 17 18 18 19 19 20 20 21 21 22 22 23 2 3 4 10 31 11 29 30 7 12 18 9 10 14 11 15 13 12 13 24 16 25 17 26 17 27 28 19 20 21 32 22 33 23 34 23 35 36 1.632 1.452 1.4513 1.7576 0.9861 1.4192 1.0123 1.0079 1.2524 1.4015 1.4054 1.4152 1.4045 1.4044 1.4045 1.4044 1.3952 1.3952 1.3918 1.0865 1.3952 1.0827 1.3952 1.0853 1.3918 1.0862 1.0861 1.3912 1.3912 1.395 1.0867 1.3949 1.0868 1.3947 1.086 1.3949 1.0862 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 11 11 29 7 6 9 9 10 8 8 11 1 1 8 5 5 9 6 6 11 10 10 12 8 8 16 9 9 17 14 14 17 15 15 16 7 7 19 18 18 21 18 18 22 19 19 23 20 20 23 21 21 22 1 1 1 1 1 1 2 5 5 5 6 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 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 3 4 10 4 10 10 31 29 30 30 12 18 10 14 14 11 15 15 8 13 13 9 12 12 11 13 13 12 24 24 16 25 25 17 26 26 17 27 27 16 28 28 19 20 20 21 32 32 22 33 33 23 34 34 23 35 35 22 36 36 107.2829 108.4042 104.8337 121.1289 107.5639 106.5108 115.4381 118.6262 122.7168 118.6566 109.8506 109.8696 119.2832 119.2759 121.441 119.2638 119.2738 121.4624 122.7925 116.5294 120.6781 120.7593 118.5492 120.6915 121.0838 118.8759 120.0403 120.0432 121.7558 118.2004 120.684 123.8827 115.3633 120.6834 122.8795 116.4371 120.0394 120.0169 119.9399 120.0435 119.9919 119.9644 119.743 119.742 120.515 119.7472 120.7458 119.507 119.7423 120.7326 119.5251 119.9902 120.0046 120.0052 119.9981 120.0055 119.9964 120.0072 119.9956 119.9971 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 3 4 10 2 2 3 3 4 4 29 29 30 30 12 7 7 6 6 10 10 14 14 9 9 14 14 9 9 10 10 8 8 15 15 8 8 11 11 1 1 8 8 5 5 9 9 6 6 11 11 8 8 25 25 9 9 26 26 14 14 27 27 7 7 20 20 7 7 19 19 18 18 32 32 18 18 33 33 19 19 34 34 20 20 35 35 1 1 1 1 1 1 1 1 1 5 5 5 5 6 6 6 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 2 2 2 10 10 10 10 10 10 11 11 11 11 7 12 12 18 18 9 9 9 9 10 10 10 10 14 14 14 14 11 11 11 11 15 15 15 15 13 13 13 13 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 31 31 31 8 13 8 13 8 13 9 12 9 12 18 11 13 19 20 11 15 11 15 1 13 1 13 16 25 16 25 5 12 5 12 17 26 17 26 12 24 12 24 6 13 6 13 10 24 10 24 17 27 17 27 16 28 16 28 15 28 15 28 21 32 21 32 22 33 22 33 23 34 23 34 23 35 23 35 22 36 22 36 21 36 21 36 -52.5028 175.1112 61.6603 69.9994 -110.0042 -176.0349 3.9614 -44.7817 135.2146 179.9661 -0.0463 0.2001 -179.8124 179.9895 90.0299 -90.0 90.0073 -90.0011 -0.0038 179.9847 -179.9907 -0.0021 -179.9908 0.0131 -0.0042 179.9996 -0.0143 176.7966 179.9991 -3.19 179.9687 -0.0186 -0.0196 179.9931 0.0124 -179.943 -179.9993 0.0453 -179.9963 0.278 0.0001 -179.7256 0.0142 -179.9555 -179.9982 0.0321 -179.9931 -0.2578 -0.0227 179.7127 0.0207 179.3122 -177.0496 2.2419 -0.0063 -179.8404 179.9518 0.1177 -0.0102 179.8239 -179.3023 0.5318 -179.9948 0.0614 0.0135 -179.9302 -179.9965 -0.0441 -0.0049 179.9475 -0.0147 -179.9907 179.9298 -0.0463 -0.0026 179.9825 -179.9556 0.0295 0.0073 -179.9908 179.9833 -0.0147 0.0014 179.9994 -179.9837 0.0143 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 194 216 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14196 NPrTT= 72911 LenC2= 11767 LenP2D= 37073. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 1.44D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Using GEDIIS/GDIIS optimizer. local minimum Step number 28 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00182 0.00405 0.00768 0.01393 0.01512 0.01654 0.01754 0.01791 0.01941 0.01985 0.02013 0.02043 0.02077 0.02095 0.02112 0.02149 0.02157 0.02158 0.02160 0.02163 0.02169 0.02171 0.02178 0.02181 0.02185 0.02190 0.02201 0.02270 0.02417 0.02866 0.06110 0.08355 0.10212 0.11587 0.14262 0.15259 0.15772 0.15926 0.15998 0.16000 0.16000 0.16001 0.16015 0.16019 0.16071 0.16132 0.16312 0.17242 0.18254 0.21037 0.21941 0.22020 0.22066 0.22400 0.22869 0.23443 0.23626 0.24461 0.24764 0.24997 0.25683 0.27071 0.27236 0.28970 0.31094 0.34803 0.35199 0.35222 0.35255 0.35263 0.35266 0.35284 0.35314 0.35398 0.35655 0.36283 0.39224 0.41156 0.41852 0.42127 0.42363 0.42632 0.43666 0.44002 0.44155 0.45502 0.45723 0.45778 0.46010 0.46148 0.46318 0.46381 0.46537 0.46654 0.47189 0.48212 0.50019 0.50199 0.52537 0.62479 0.82512 0.93189 RFO step: Lambda=-5.51479848D-08. 1 2 3 0.00107298 0.00000183 0.00000000 0.00000183 0.00000005 0.00000005 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 R38 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 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 3.53204 3.05560 3.06730 3.53781 1.89294 2.59013 1.93251 1.91683 2.47878 2.66995 2.69930 2.74020 2.72332 2.70140 2.74991 2.70100 2.60944 2.70539 2.69283 2.06963 2.64398 2.06550 2.64261 2.07093 2.69067 2.06911 2.06871 2.68638 2.69338 2.66440 2.06905 2.65843 2.06754 2.67372 2.06951 2.68178 2.07099 2.07040 1.90779 1.86291 1.68142 2.07480 1.90715 1.98629 1.86477 2.02725 2.14920 2.10674 2.01365 2.01731 2.03935 2.07737 2.16646 2.08990 2.07085 2.12243 2.11649 2.00182 2.16475 2.13352 2.05887 2.09079 2.01451 2.16997 2.09868 2.08279 2.13290 2.06746 2.10672 2.08368 2.09267 2.11737 2.10217 2.06364 2.10370 2.08869 2.09079 2.09034 2.09693 2.09592 2.00058 2.19236 2.09024 2.09802 2.06126 2.12391 2.08850 2.07996 2.11473 2.09380 2.09294 2.09645 2.10267 2.09189 2.08862 2.09315 2.09626 2.09378 1.23777 -1.02716 -3.07313 1.25580 -1.86915 -3.05458 0.10366 -0.68938 2.46885 3.14086 0.00196 -0.00037 -3.13927 3.13492 3.12891 -0.02141 3.12361 -0.02082 0.00223 3.13994 3.14158 -0.00389 -3.13279 -0.00945 0.01117 3.13452 0.00495 -3.12067 -3.13906 0.01851 -3.14156 -0.00270 0.00404 -3.14029 0.00067 -3.14128 3.13830 -0.00365 3.14103 -0.01041 0.01660 -3.13484 -0.00126 -3.13452 -3.14023 0.00970 3.13434 0.00223 -0.01637 3.13470 -0.00272 -3.14144 3.12281 -0.01591 0.00160 -3.14138 -3.13964 0.00056 -0.00060 -3.14080 3.13812 -0.00209 3.14083 -0.00116 0.00190 -3.14009 -3.13979 -0.00007 -0.00117 3.13855 -0.00126 3.14084 3.14074 -0.00034 -0.00018 3.14070 -3.13987 0.00102 -0.00010 -3.14077 3.14098 0.00032 0.00083 3.14149 -3.14006 0.00060 0.00000 0.00004 0.00000 -0.00003 0.00000 0.00001 0.00000 -0.00001 0.00008 0.00003 0.00001 -0.00001 -0.00002 0.00002 -0.00001 0.00001 0.00001 0.00003 -0.00004 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00004 -0.00005 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00003 0.00003 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 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 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 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 -0.00008 0.00005 0.00008 -0.00032 0.00001 -0.00002 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0.00004 0.00002 -0.00005 -0.00003 -0.00011 -0.00008 -0.00016 0.00003 0.00009 -0.00031 0.00000 0.00001 -0.00001 -0.00001 0.00014 0.00009 -0.00002 -0.00003 -0.00003 0.00005 -0.00002 0.00004 0.00007 0.00005 -0.00013 -0.00002 -0.00004 -0.00003 -0.00004 -0.00001 0.00003 0.00000 0.00000 0.00005 -0.00001 -0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00017 0.00012 -0.00021 -0.00003 -0.00007 0.00000 0.00023 -0.00001 0.00001 0.00000 -0.00014 -0.00011 0.00002 -0.00002 0.00000 0.00000 0.00002 -0.00003 0.00004 0.00001 -0.00005 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00004 -0.00010 0.00006 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00004 -0.00005 0.00000 0.00005 -0.00005 -0.00012 0.00014 -0.00002 0.00003 -0.00008 0.00005 -0.00001 0.00003 -0.00002 -0.00004 0.00003 0.00000 0.00002 0.00000 -0.00002 0.00001 0.00001 -0.00002 0.00545 0.00529 0.00533 -0.00013 -0.00039 -0.00004 -0.00031 -0.00015 -0.00042 -0.00001 0.00015 -0.00044 -0.00028 -0.00002 -0.00065 -0.00061 -0.00052 -0.00062 0.00003 -0.00003 0.00003 -0.00003 -0.00053 -0.00024 -0.00054 -0.00024 0.00004 0.00000 0.00004 0.00001 0.00040 0.00024 0.00047 0.00031 0.00000 0.00003 -0.00007 -0.00003 0.00044 0.00037 0.00016 0.00010 -0.00045 -0.00048 -0.00029 -0.00033 0.00009 0.00016 0.00013 0.00019 -0.00001 -0.00006 0.00002 -0.00003 0.00003 0.00002 -0.00001 -0.00002 -0.00002 -0.00001 0.00003 0.00003 0.00002 -0.00001 0.00012 0.00009 -0.00001 -0.00006 -0.00012 -0.00017 -0.00004 -0.00002 -0.00001 0.00001 0.00004 0.00001 0.00010 0.00006 -0.00004 0.00000 -0.00006 -0.00002 0.00003 0.00000 0.00007 0.00003 3.53188 3.05564 3.06740 3.53750 1.89294 2.59014 1.93251 1.91682 2.47892 2.67004 2.69928 2.74017 2.72330 2.70144 2.74989 2.70104 2.60951 2.70544 2.69270 2.06962 2.64394 2.06548 2.64257 2.07092 2.69071 2.06911 2.06871 2.68642 2.69337 2.66439 2.06905 2.65841 2.06754 2.67371 2.06951 2.68179 2.07099 2.07040 1.90797 1.86303 1.68122 2.07477 1.90708 1.98630 1.86501 2.02724 2.14921 2.10674 2.01351 2.01721 2.03937 2.07735 2.16647 2.08990 2.07087 2.12241 2.11652 2.00183 2.16471 2.13353 2.05887 2.09079 2.01451 2.16997 2.09867 2.08282 2.13280 2.06752 2.10673 2.08367 2.09267 2.11736 2.10217 2.06365 2.10371 2.08873 2.09073 2.09033 2.09699 2.09587 2.00046 2.19250 2.09022 2.09805 2.06118 2.12396 2.08849 2.07999 2.11470 2.09376 2.09297 2.09645 2.10269 2.09189 2.08861 2.09316 2.09626 2.09376 1.24322 -1.02187 -3.06780 1.25567 -1.86955 -3.05462 0.10335 -0.68953 2.46843 3.14086 0.00211 -0.00081 -3.13955 3.13490 3.12826 -0.02202 3.12310 -0.02145 0.00226 3.13991 -3.14157 -0.00392 -3.13333 -0.00968 0.01063 3.13427 0.00498 -3.12066 -3.13902 0.01852 -3.14115 -0.00246 0.00450 -3.13999 0.00067 -3.14125 3.13824 -0.00368 3.14147 -0.01004 0.01676 -3.13474 -0.00170 -3.13500 -3.14052 0.00937 3.13443 0.00238 -0.01624 3.13490 -0.00273 -3.14150 3.12283 -0.01594 0.00163 -3.14136 -3.13965 0.00055 -0.00062 -3.14082 3.13814 -0.00205 3.14084 -0.00117 0.00202 -3.14000 -3.13979 -0.00012 -0.00129 3.13838 -0.00130 3.14082 3.14073 -0.00033 -0.00014 3.14072 -3.13977 0.00109 -0.00014 -3.14077 3.14092 0.00029 0.00086 3.14149 -3.13999 0.00063 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000078 0.000012 0.008106 0.001073 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.518732e-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 R38 1 1 1 1 2 5 5 5 6 6 7 8 8 8 9 9 10 11 12 13 14 14 15 15 16 16 17 18 18 19 19 20 20 21 21 22 22 23 2 3 4 10 31 11 29 30 7 12 18 9 10 14 11 15 13 12 13 24 16 25 17 26 17 27 28 19 20 21 32 22 33 23 34 23 35 36 1.8691 1.617 1.6231 1.8721 1.0017 1.3706 1.0226 1.0143 1.3117 1.4129 1.4284 1.4501 1.4411 1.4295 1.4552 1.4293 1.3809 1.4316 1.425 1.0952 1.3991 1.093 1.3984 1.0959 1.4238 1.0949 1.0947 1.4216 1.4253 1.4099 1.0949 1.4068 1.0941 1.4149 1.0951 1.4191 1.0959 1.0956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 2 2 2 3 3 4 1 11 11 29 7 6 9 9 10 8 8 11 1 1 8 5 5 9 6 6 11 10 10 12 8 8 16 9 9 17 14 14 17 15 15 16 7 7 19 18 18 21 18 18 22 19 19 23 20 20 23 21 21 22 1 1 1 1 1 1 2 5 5 5 6 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 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 3 4 10 4 10 10 31 29 30 30 12 18 10 14 14 11 15 15 8 13 13 9 12 12 11 13 13 12 24 24 16 25 25 17 26 26 17 27 27 16 28 28 19 20 20 21 32 32 22 33 33 23 34 34 23 35 35 22 36 36 109.3084 106.7368 96.3385 118.8775 109.2717 113.8063 106.8437 116.1529 123.1399 120.7072 115.3737 115.5835 116.8459 119.0248 124.1292 119.7423 118.6508 121.6065 121.2657 114.6957 124.0312 122.2415 117.9647 119.7937 115.423 124.3299 120.2452 119.3349 122.2062 118.4565 120.7064 119.3862 119.901 121.3166 120.4457 118.2377 120.5333 119.6731 119.7933 119.7674 120.1454 120.0871 114.6249 125.613 119.762 120.2075 118.1013 121.6912 119.662 119.1728 121.1651 119.9656 119.9166 120.1177 120.4742 119.8565 119.6693 119.9286 120.1067 119.9647 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 3 4 10 2 2 3 3 4 4 29 29 30 30 12 7 7 6 6 10 10 14 14 9 9 14 14 9 9 10 10 8 8 15 15 8 8 11 11 1 1 8 8 5 5 9 9 6 6 11 11 8 8 25 25 9 9 26 26 14 14 27 27 7 7 20 20 7 7 19 19 18 18 32 32 18 18 33 33 19 19 34 34 20 20 35 1 1 1 1 1 1 1 1 1 5 5 5 5 6 6 6 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 2 2 2 10 10 10 10 10 10 11 11 11 11 7 12 12 18 18 9 9 9 9 10 10 10 10 14 14 14 14 11 11 11 11 15 15 15 15 13 13 13 13 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 31 31 31 8 13 8 13 8 13 9 12 9 12 18 11 13 19 20 11 15 11 15 1 13 1 13 16 25 16 25 5 12 5 12 17 26 17 26 12 24 12 24 6 13 6 13 10 24 10 24 17 27 17 27 16 28 16 28 15 28 15 28 21 32 21 32 22 33 22 33 23 34 23 34 23 35 23 35 22 36 22 36 21 36 21 70.9189 -58.8518 -176.0775 71.9519 -107.0946 -175.0143 5.9392 -39.4987 141.4548 179.9581 0.1123 -0.0213 -179.8671 179.6178 179.2731 -1.2264 178.9699 -1.1932 0.128 179.9055 -180.0005 -0.2231 -179.4959 -0.5412 0.6399 179.5946 0.2835 -178.801 -179.855 1.0605 -179.998 -0.1549 0.2313 -179.9256 0.0385 -179.9821 179.8116 -0.209 179.9677 -0.5966 0.9511 -179.6131 -0.0722 -179.5946 -179.9219 0.5557 179.5844 0.1275 -0.9379 179.6052 -0.1558 -179.9912 178.924 -0.9114 0.0918 -179.9881 -179.8881 0.0321 -0.0345 -179.9547 179.8008 -0.1195 179.9562 -0.0665 0.1089 -179.9138 -179.8964 -0.0038 -0.0672 179.8254 -0.0722 179.957 179.9513 -0.0195 -0.0106 179.9491 -179.901 0.0587 -0.0059 -179.9527 179.9648 0.0181 0.0475 179.9943 -179.9122 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 314.2544999999998 AuxInfo=1/0/N:23,21,22,16,17,19,20,14,15,13,18,8,9,12,10,11,5,7,6,2,3,4,1/E:(2,3)(6,7)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,19.2,21.1,22.1/rA:36SOO1O1NN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:s1;s1;s1;;;s6;;s8;s1s8;s5s9;s6s11;s10s12;s8;s9;s14;s15s16;s7;s18;s18;s19;s20;s21s22;s13;s14;s15;s16;s17;s5;s5;s2;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.632043 0.000000 1.452024 2.485961 0.000000 1.451320 2.503104 2.528548 0.000000 5.962129 6.595550 6.485378 6.568867 0.000000 5.085187 5.914470 4.961439 6.058573 2.797438 0.000000 5.569413 6.648303 5.352331 6.361273 3.254609 1.252427 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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 0 314.2544999999998 AuxInfo=1/0/N:23,21,22,16,17,19,20,14,15,13,18,8,9,12,10,11,5,7,6,2,3,4,1/E:(2,3)(6,7)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,19.2,21.1,22.1/rA:36SOO1O1NN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:s1;s1;s1;;;s6;;s8;s1s8;s5s9;s6s11;s10s12;s8;s9;s14;s15s16;s7;s18;s18;s19;s20;s21s22;s13;s14;s15;s16;s17;s5;s5;s2;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.869074 0.000000 1.616955 2.847206 0.000000 1.623147 2.806306 2.790009 0.000000 6.059560 6.557107 6.686008 6.940647 0.000000 5.255741 5.988793 5.217859 6.501041 2.681702 0.000000 5.297719 6.106905 4.857244 6.645029 3.993070 1.311712 0.000000 2.895205 3.396917 4.188013 3.409825 3.780457 4.296475 5.048455 0.000000 4.217262 4.650500 5.305551 4.816837 2.474743 3.751053 4.798833 1.450052 0.000000 1.872126 2.787636 2.849142 2.931316 4.192272 3.744258 4.156200 1.441121 2.463101 0.000000 4.692247 5.251873 5.389665 5.593687 1.370636 2.404678 3.584262 2.512742 1.455191 2.822861 0.000000 4.104673 4.840677 4.408388 5.266545 2.401772 1.412876 2.303291 2.885957 2.497486 2.421846 1.431630 0.000000 2.751682 3.666882 2.998507 4.041010 3.709088 2.509511 2.778727 2.492178 2.872652 1.380855 2.476953 1.424983 0.000000 3.241772 3.459912 4.793757 3.157585 4.955387 5.725069 6.457924 1.429517 2.481458 2.536146 3.811689 4.315314 3.809724 0.000000 5.371542 5.624036 6.610047 5.705404 2.936063 4.922627 6.077678 2.476499 1.429308 3.770256 2.518055 3.814563 4.301746 2.828955 0.000000 4.638537 4.687028 6.191664 4.403573 5.172932 6.517838 7.421651 2.458402 2.848265 3.802328 4.303403 5.159292 4.950459 1.399134 2.441305 0.000000 5.549419 5.648329 6.987310 5.549321 4.334178 6.184563 7.263522 2.852474 2.465003 4.291940 3.800494 4.962451 5.154833 2.451344 1.398408 1.423843 0.000000 6.678783 7.448682 6.091585 8.031582 4.804740 2.319295 1.428409 6.434890 6.053048 5.584167 4.723482 3.605540 4.207029 7.854600 7.240926 8.764275 8.499258 0.000000 7.100662 7.900922 6.206362 8.472894 6.175893 3.580579 2.398625 7.377002 7.197369 6.333471 5.956646 4.701291 4.970110 8.758353 8.464699 9.787863 9.662029 1.421570 0.000000 7.806466 8.506745 7.382853 9.119141 4.709363 2.824998 2.538262 7.120269 6.465343 6.497414 5.030734 4.237702 5.168615 8.547958 7.466462 9.288722 8.811983 1.425276 2.462480 0.000000 8.500714 9.269868 7.553502 9.867384 7.221195 4.769531 3.710398 8.743338 8.478698 7.734164 7.173955 5.999481 6.364983 10.137323 9.691971 11.131719 10.935241 2.454725 1.409939 2.838524 0.000000 9.091928 9.784956 8.538739 10.421305 6.014734 4.227490 3.795206 8.523828 7.864223 7.863602 6.423503 5.639270 6.515378 9.952201 8.832166 10.692636 10.190289 2.448463 2.827156 1.406780 2.453438 0.000000 9.404310 10.131802 8.619497 10.762901 7.155904 5.029988 4.255691 9.253483 8.773259 8.410281 7.375831 6.393902 7.030583 10.677527 9.858050 11.544018 11.176040 2.831880 2.445935 2.453147 1.414871 1.419135 0.000000 2.853793 3.848097 2.477169 4.269885 4.571936 2.751204 2.474172 3.489618 3.967692 2.172156 3.457787 2.171937 1.095202 4.706777 5.396865 5.933817 6.227717 3.828574 4.307263 5.008686 5.716734 6.255171 6.557703 0.000000 2.784912 2.960464 4.397029 2.351094 5.919666 6.359890 6.923600 2.184402 3.472031 2.784888 4.692746 4.954348 4.162150 1.093018 3.921840 2.162629 3.440995 8.347707 9.115528 9.174501 10.518016 10.564503 11.178762 4.881427 0.000000 6.358561 6.609539 7.502583 6.759848 2.630282 5.054215 6.307724 3.478227 2.198024 4.657662 2.763008 4.185604 4.959301 3.924491 1.095888 3.425013 2.146312 7.322324 8.633896 7.336025 9.769717 8.643918 9.777551 6.035971 5.017274 0.000000 5.226003 5.144755 6.828271 4.720576 6.244765 7.598278 8.470171 3.448087 3.943179 4.693238 5.398326 6.227653 5.924461 2.161763 3.430797 1.094925 2.185278 9.828344 10.819896 10.378213 12.176583 11.782951 12.619291 6.859099 2.486100 4.321745 0.000000 6.610363 6.633924 8.070536 6.514078 4.988617 7.086670 8.222065 3.947170 3.455566 5.386581 4.682134 5.936228 6.223051 3.439986 2.165992 2.188272 1.094714 9.405615 10.615699 9.613022 11.855259 10.965570 12.017074 7.303140 4.340692 2.466738 2.516683 0.000000 6.521921 7.073449 6.924255 7.527271 1.022641 2.216983 3.478155 4.552213 3.371240 4.704369 2.039623 2.516686 3.937251 5.822163 3.955866 6.147040 5.353124 4.045194 5.455025 3.769274 6.394304 5.033606 6.221879 4.612834 6.730081 3.621088 7.228376 6.007470 0.000000 6.714542 7.123126 7.491812 7.457557 1.014344 3.691203 5.002822 4.162348 2.728291 4.847437 2.104198 3.348133 4.568841 5.133044 2.657371 5.072039 4.007187 5.760400 7.149355 5.537376 8.146969 6.777241 7.989443 5.497725 6.173733 2.002040 6.086811 4.466470 1.770337 0.000000 2.362595 1.001700 3.090118 2.948467 7.552926 6.895026 6.910518 4.299259 5.606794 3.679501 6.238848 5.783082 4.543111 4.176197 6.533430 5.359820 6.440044 8.222814 8.556126 9.343282 9.906438 10.586930 10.846229 4.587270 3.475789 7.543385 5.662611 7.387420 8.060645 8.117157 0.000000 6.466942 7.305156 5.404027 7.832469 6.539564 3.860220 2.554239 7.150956 7.189314 5.964319 6.091503 4.722340 4.667657 8.470404 8.536429 9.603446 9.637886 2.164703 1.094892 3.442181 2.192872 3.921615 3.449668 3.822827 8.702984 8.840384 10.591188 10.643965 5.949711 7.544682 7.873763 0.000000 7.784063 8.433658 7.586543 9.036343 3.851204 2.548854 2.797949 6.696321 5.858014 6.285148 4.402955 3.894484 5.050879 8.101949 6.718616 8.705987 8.096600 2.179148 3.448416 1.094095 3.932505 2.183829 3.451539 5.126101 8.829485 6.474231 9.800885 8.827234 2.856463 4.594072 9.331483 4.333946 0.000000 8.998009 9.772374 7.897556 10.353019 8.247699 5.723862 4.572669 9.524142 9.371333 8.422412 8.116558 6.875541 7.082486 10.888379 10.629802 11.948599 11.835786 3.446560 2.174267 3.933661 1.095137 3.447021 2.180866 6.319473 11.188076 10.762498 12.971337 12.784716 7.449474 9.190620 10.327525 2.531379 5.027638 0.000000 9.977665 10.632869 9.518802 11.282099 6.309708 4.918055 4.700570 9.172851 8.375977 8.640154 6.920911 6.319618 7.328417 10.589721 9.214642 11.223759 10.600255 3.443109 3.923054 2.171428 3.444013 1.095921 2.180521 7.173717 11.273824 8.900801 12.318627 11.298000 5.292025 6.952195 11.469468 5.017534 2.518602 4.349582 0.000000 10.474690 11.190195 9.644210 11.833045 8.146484 6.107674 5.350921 10.345621 9.841798 9.504748 8.432437 7.481023 8.124713 11.770587 10.898296 12.625096 12.229415 3.927486 3.439125 3.442949 2.181139 2.183453 1.095610 7.634320 12.274220 10.775652 13.703046 13.050900 7.185894 8.942060 11.887757 4.360113 4.355625 2.513959 2.508831 0.000000 0.3961133 0.1253309 0.0976790 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= 251 251 251 251 251 MxSgAt= 36 MxSgA2= 36. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F 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= 14196 NPrTT= 72911 LenC2= 11589 LenP2D= 36221. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 1.61D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 249 249 249 249 250 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1403.17357678295 -1402.56994248108 0.603634301875 -1401.14536247777 1.424580003306 -1403.60978247473 -2.464419996961 -1403.75840179770 -0.148619322962 -1403.80041874305 -0.042016945358 -1403.81439528780 -0.013976544742 -1403.81637283861 -0.001977550812 -1403.81653053140 -0.000157692788 -1403.81656571458 -0.000035183181 -1403.81656956629 -0.000003851710 -1403.81657213719 -0.000002570907 -1403.81657368456 -0.000001547371 -1403.81637107387 0.000202610692 -1403.81637148358 -0.000000409708 -1403.81637147797 0.000000005613 -1403.81637178434 -0.000000306371 -1403.81637182590 -0.000000041557 -1403.81637182710 -0.000000001210 -1403.81637182744 -0.000000000332 -1403.81637182738 0.000000000054 -1403.81637182743 -0.000000000051 -1403.81637182745 -0.000000000016 -1403.81637183 23 1.400713458010e+03 -7.242863410582e+03 2.462497705901e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=621353248. IVT= 230878 IEndB= 230878 NGot= 983040000 MDV= 370991433 LenX= 370991433 LenY= 370921296 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= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.63198278e+00 2.61019473e+00 -1.29465835e+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 36 16 8 8 8 7 7 7 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 0.031148201 0.084987734 -0.033862262 -0.059480206 -0.001947451 -0.068756126 0.117190592 -0.129264916 -0.005240974 -0.115337444 0.001841081 0.124178859 -0.008778253 -0.024133027 0.001858501 -0.013390124 0.006117711 -0.040543491 0.017328545 -0.002401143 0.039222208 -0.012625626 -0.008893647 0.003559276 -0.004074555 0.006971130 0.001040300 0.039250600 0.016254650 -0.014039188 0.041106404 0.035112143 -0.009084949 -0.033765577 -0.000091294 -0.003384232 -0.007117843 -0.007308152 -0.000633183 -0.029520230 0.012812617 -0.001704969 -0.015435291 0.014913945 0.002295196 -0.008121716 -0.017119783 0.000436895 0.012088198 0.019440909 -0.000782531 0.021721663 -0.002244128 0.006556273 0.000740717 0.015055238 0.000926851 -0.001503170 -0.016448523 0.001937423 0.004877511 0.007440925 -0.000452901 0.003660559 -0.007576939 -0.000062236 0.014475257 -0.000870372 -0.001958191 -0.000203031 -0.006714154 0.000562872 0.002871945 -0.009153567 0.002454315 0.005856469 0.003824304 -0.000982600 -0.005818892 -0.000695899 0.000992237 -0.002035816 0.005988466 0.000345527 0.003251431 0.001451515 -0.001128429 -0.002968568 0.003685396 0.000293525 0.002613972 -0.002067546 -0.004172936 -0.004223373 0.005252629 0.001425836 -0.004972787 -0.003639291 0.000925364 0.002950751 0.005553334 -0.000783261 0.001972221 -0.005750825 -0.000637169 0.006267463 -0.000383069 -0.000801829 0.129264916 0.029197467 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1403.94804522446 -1403.94810730134 -0.000062076878 -1403.94809262725 0.000014674092 -1403.94810830034 -0.000015673086 -1403.94823299785 -0.000124697510 -1403.94822999482 0.000003003027 -1403.94823354588 -0.000003551057 -1403.94823336666 0.000000179215 -1403.94823360702 -0.000000240358 -1403.94823363291 -0.000000025894 -1403.94823363404 -0.000000001127 -1403.94823363409 -0.000000000054 -1403.94823363410 -0.000000000008 -1403.94823363409 0.000000000013 -1403.94823363 14 1.398114982630e+03 -7.105939563296e+03 2.396499267114e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=621353248. IVT= 230878 IEndB= 230878 NGot= 983040000 MDV= 370991433 LenX= 370991433 LenY= 370921296 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= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.312703 -18.793901 -18.776668 -18.775830 -14.052029 -14.044958 -14.042237 -9.991484 -9.963621 -9.954184 -9.953603 -9.948720 -9.946478 -9.936117 -9.935567 -9.929365 -9.927589 -9.923340 -9.922546 -9.921981 -9.919806 -9.919572 -9.918377 -7.902980 -5.922582 -5.921610 -5.920185 -0.994739 -0.951938 -0.909302 -0.891172 -0.884162 -0.817759 -0.797831 -0.776233 -0.743665 -0.720096 -0.695587 -0.690156 -0.685908 -0.647179 -0.631892 -0.593459 -0.578706 -0.559589 -0.553611 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41.421678 41.466653 191.598920 121.098341 29.119429 29.118051 29.118583 22.045311 22.045374 22.045622 15.954824 15.951780 15.953593 15.952713 15.953356 15.955124 15.952468 15.954315 15.955446 15.955325 15.953626 15.956268 15.955941 15.954728 15.956077 15.954757 18.408369 17.470948 17.476842 17.477423 2.579084 2.072260 2.772320 2.867657 1.856950 1.596696 1.585013 1.580504 1.803400 1.699182 1.713915 1.666602 1.769117 2.241758 1.883301 1.544771 1.619198 1.529865 1.746796 1.700028 1.293409 1.429160 1.425029 1.881545 2.011405 1.373522 1.514364 1.564671 1.412417 1.607103 1.662647 1.302139 1.888519 1.397510 1.534018 1.196971 1.512138 1.151355 2.185828 1.680300 1.067035 1.428135 1.546862 1.255566 1.592663 1.462220 1.161387 2.173175 2.291787 1.334084 2.128026 1.639160 2.010593 1.137046 2.448538 1.323465 1.526616 1.984033 1.727794 3.226405 1.837875 2.289800 1.703596 1.476210 1.708880 2.225233 2.916068 2.796836 1.495205 1.800538 1.504752 1.283725 1.775287 1.259720 1.344803 1.186158 1.155921 2.037185 1.264161 1.262749 1.648434 1.407826 1.499184 1.465141 1.957733 1.534262 1.561832 1.552611 1.114016 1.619572 1.457029 1.370055 1.641645 1.453774 1.311321 1.488233 1.537974 1.283544 1.516414 1.708816 1.319253 1.884216 1.467689 1.582025 2.033547 1.359367 1.434100 1.782324 1.664277 1.492605 1.678567 1.587492 1.663851 1.856806 1.765967 2.044680 1.808127 1.637636 1.698476 1.616570 1.903544 2.066766 1.983005 2.167917 1.915391 2.040014 1.677774 2.069450 2.074496 1.977151 2.423204 2.069668 2.494342 2.407352 1.589259 1.962007 1.927945 2.097027 2.087590 1.904011 2.813080 2.419870 2.516408 2.558700 2.220728 2.119100 2.102279 2.637704 2.237325 2.471370 3.251599 2.901075 2.129676 2.400908 2.547769 2.247164 2.006248 2.288742 2.518232 2.518997 2.901882 2.555807 2.251685 2.670651 2.424319 2.539132 2.488710 2.447753 2.541124 2.463823 2.889604 2.630372 2.485697 2.903962 3.023668 2.919935 2.825099 2.916211 2.783721 2.879528 2.900496 2.822274 2.951090 2.989143 2.823950 2.985625 2.807660 2.905561 2.786342 3.082834 2.766042 2.781494 2.952740 2.680627 2.860670 2.973212 2.934917 3.276118 2.790434 2.978938 3.230125 3.786554 3.105024 3.675101 4.076205 3.070093 3.176754 3.932581 4.185418 4.813104 13.805775 13.876417 13.871446 29.734415 57.412931 57.412038 57.407130 57.409591 57.405659 57.400253 57.412095 57.412754 57.392485 57.396146 57.403556 57.401480 57.397745 57.384541 57.387569 57.381406 80.081061 80.083253 80.041161 105.860905 105.855264 105.851164 495.379211 1.398114982630D+03 PT12386.800S Tue Jan 9 04:06:47 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 36 S O O O N N N 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 1.171381 -0.583096 -0.548885 -0.516099 -0.682902 -0.089633 -0.062291 0.630887 0.388216 -0.656503 0.050305 0.241712 -0.438391 -0.387979 -0.392434 -0.277703 -0.275787 0.366190 -0.391452 -0.402598 -0.207684 -0.201974 -0.240846 0.296799 0.295969 0.208243 0.243188 0.238777 0.319821 0.319404 0.400532 0.220367 0.247349 0.237374 0.240406 0.239337 0.00000 -14.04496 -14.04224 -9.99148 -9.96362 -9.95418 -9.95360 -9.94872 -9.94648 -9.93612 -9.93557 -9.92936 -9.92759 -9.92334 -9.92255 -9.92198 -9.91981 -9.91957 -9.91838 -7.90298 -5.92258 -5.92161 -5.92019 -0.99474 -0.95194 -0.90930 -0.89117 -0.88416 -0.81776 -0.79783 -0.77623 -0.74367 -0.72010 -0.69559 -0.69016 -0.68591 -0.64718 -0.63189 -0.59346 -0.57871 -0.55959 -0.55361 -0.53089 -0.52496 -0.50447 -0.48530 -0.47365 -0.46180 -0.45968 -0.45577 -0.44004 -0.41964 -0.41513 -0.41069 -0.40408 -0.40238 -0.39937 -0.39308 -0.38737 -0.37692 -0.37377 -0.36095 -0.34399 -0.34035 -0.33163 -0.33032 -0.32418 -0.32335 -0.31187 -0.30836 -0.27782 -0.26687 -0.26067 -0.25726 -0.25113 -0.24758 -0.24064 -0.23835 -0.23112 -0.19618 -0.19405 -0.12671 -0.11351 -0.09037 -0.06079 -0.05226 -0.04873 -0.02112 -0.01627 0.00717 0.01915 0.03060 0.04245 0.05580 0.07091 0.09532 0.09665 0.09867 0.11759 0.12262 0.12337 0.12988 0.13787 0.13904 0.15013 0.15850 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1.57386 1.62391 5.02759 5.06958 5.11860 7.36023 22.23430 22.26675 22.46059 22.52882 22.54218 22.55527 22.58505 22.59485 22.62104 22.65645 22.65902 22.68505 22.71434 22.75567 22.75763 22.78021 31.45789 31.48811 31.59882 41.36327 41.42168 41.46665 191.59892 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 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0.43714 0.45768 1.13288 0.85888 0.98156 1.01472 0.97127 1.20629 1.08022 0.36662 0.48668 0.40998 1.15903 0.83135 0.81698 0.75925 1.00765 1.02127 1.12770 0.22413 0.25727 0.43078 1.15983 0.83011 0.88964 0.82973 0.95579 1.01764 0.90063 0.10168 0.18444 0.26531 1.15994 0.82997 0.89995 0.86649 0.95314 1.00234 0.88755 0.09177 0.18296 0.25277 1.17434 0.81377 0.75408 0.47281 0.93354 0.86554 0.80812 -0.11396 -0.36259 0.02561 1.17428 0.81384 0.74789 0.46237 0.89420 0.89081 0.84070 -0.13506 -0.14050 0.10363 1.17435 0.81374 0.73269 0.68930 0.92031 0.81035 0.86281 0.21108 -0.02472 0.19547 1.17442 0.81378 0.76862 0.37747 0.93053 0.84646 0.77885 -0.00068 0.09147 0.15026 1.17425 0.81394 0.75620 0.35265 0.84169 0.90329 0.87498 0.00630 0.08357 0.19204 1.17434 0.81392 0.75244 0.59001 0.93047 0.91159 0.78362 0.05696 0.16845 0.15614 1.17436 0.81397 0.75402 0.57443 0.90708 0.90880 0.80227 0.05154 0.19981 0.21360 1.17436 0.81403 0.75110 0.54025 0.92980 0.88379 0.80567 0.11312 0.13975 0.22082 1.17442 0.81410 0.75710 0.54178 0.94831 0.87099 0.78322 0.15000 0.03735 0.17026 1.17440 0.81413 0.75420 0.54067 0.92205 0.88965 0.79596 0.03546 0.13897 0.19858 1.17441 0.81405 0.77238 0.34352 0.84283 0.89924 0.83437 0.01078 -0.01496 0.13525 1.17442 0.81405 0.75876 0.55213 0.92843 0.87997 0.79217 0.05507 0.17465 0.20986 1.17438 0.81410 0.75539 0.52700 0.92560 0.88428 0.80167 0.03757 0.17151 0.20428 1.17442 0.81417 0.75700 0.51990 0.91939 0.88460 0.80195 0.00862 0.12824 0.19251 1.17442 0.81415 0.75661 0.52580 0.91779 0.88216 0.80287 -0.00265 0.12308 0.20434 1.17444 0.81416 0.75911 0.53435 0.94244 0.86305 0.78780 0.14990 0.04552 0.16560 0.49772 0.16837 0.50860 0.20105 0.51963 0.27286 0.51463 0.24673 0.51537 0.24759 0.47818 0.17267 0.49465 0.18539 0.47551 0.14784 0.51105 0.22924 0.51283 0.24003 0.51507 0.25034 0.51529 0.25640 0.51516 0.25194 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 S O O O N N N 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 0.962620 -0.565166 -0.503233 -0.509103 -0.635402 -0.134812 -0.126877 0.628742 0.347838 -0.385376 0.068820 0.001093 -0.337936 -0.399882 -0.372680 -0.247538 -0.264085 0.188128 -0.339503 -0.295781 -0.200807 -0.198555 -0.236379 0.333911 0.290346 0.207504 0.238646 0.237038 0.349154 0.319964 0.376659 0.259709 0.247142 0.234595 0.228307 0.232899 0.00000 7.80427569e-01 2.18866342e+00 -1.81558417e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.9836 5.5630 -4.6148 7.4952 -113.0348 -124.9350 -152.3016 -6.1700 8.8130 -6.4943 17.0557 5.1554 -22.2112 -6.1700 8.8130 -6.4943 137.7503 50.9841 -103.7876 -12.7720 11.2560 -65.4253 48.8868 44.8709 -73.8771 -20.0267 -8816.0257 -2205.4909 -1085.1057 -60.9124 350.3071 205.8382 489.6880 305.6448 656.8237 -1858.9064 -2119.9385 -595.8719 49.6710 147.4130 -30.8826 0 -1403.9482336 5.05E-9 2.128E-5 12.6805121,3.8329406,-16.5134527,-4.5872544,6.5522531,-4.8283669 C01 [X(C16H13N3O3S1)] 0.7804276 2.1886634 -1.8155842 @ -0.000047284 0.000028973 -0.000003705 0.000039888 -0.000001751 -0.000006168 0.000038289 -0.000017377 0.000005153 0.000012945 0.000013557 0.000013864 0.000000530 0.000022531 0.000007888 0.000006115 0.000064760 -0.000054371 0.000020588 -0.000085728 0.000054576 0.000033365 -0.000009189 -0.000000312 0.000011919 -0.000013683 0.000017602 -0.000047099 -0.000016383 -0.000007187 -0.000028114 0.000006770 -0.000007107 -0.000044140 -0.000052185 0.000039912 0.000050664 0.000028035 -0.000024039 -0.000029097 0.000011582 -0.000004007 -0.000020155 0.000009791 -0.000005857 0.000003239 -0.000024917 0.000017602 0.000022194 0.000011912 -0.000007521 -0.000000655 0.000048924 -0.000026413 0.000012306 -0.000009298 0.000001553 0.000003507 -0.000014392 0.000006311 0.000005624 -0.000000925 -0.000002051 -0.000010832 0.000002699 -0.000000731 -0.000003445 -0.000009422 0.000003872 -0.000010086 -0.000002547 -0.000003524 0.000004170 0.000001970 -0.000004553 0.000001131 -0.000003141 0.000001910 0.000000963 0.000003787 -0.000002549 -0.000005080 -0.000003390 0.000004547 -0.000004800 -0.000001087 -0.000000585 0.000002262 -0.000004049 0.000002369 -0.000018496 0.000006667 -0.000007792 -0.000004271 0.000003181 -0.000002743 0.000006025 0.000000566 -0.000001830 0.000000613 0.000001607 -0.000003740 -0.000001201 0.000000992 0.000001234 -0.000001583 0.000001163 -0.000001608 314.2544999999998 AuxInfo=1/0/N:23,21,22,16,17,19,20,14,15,13,18,8,9,12,10,11,5,7,6,2,3,4,1/E:(2,3)(6,7)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,19.2,21.1,22.1/rA:36SOO1O1NN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:s1;s1;s1;;;s6;;s8;s1s8;s5s9;s6s11;s10s12;s8;s9;s14;s15s16;s7;s18;s18;s19;s20;s21s22;s13;s14;s15;s16;s17;s5;s5;s2;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000226495 EM64L-G09RevD.01 9-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C16H13N3O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 314.2544999999998 0 1 AuxInfo=1/0/N:23,21,22,16,17,19,20,14,15,13,18,8,9,12,10,11,5,7,6,2,3,4,1/E:(2,3)(6,7)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,19.2,21.1,22.1/rA:36SOO1O1NN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:s1;s1;s1;;;s6;;s8;s1s8;s5s9;s6s11;s10s12;s8;s9;s14;s15s16;s7;s18;s18;s19;s20;s21s22;s13;s14;s15;s16;s17;s5;s5;s2;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21500.inp" -scrdir="/scratch/" chk=000226495-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 000226495 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 32 16 16 16 14 14 14 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 31.9720718 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000149 0.000038 0.063934 0.016826 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.999491e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1907.3771040081 264 616 264 85 85 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 314.2544999999998 AuxInfo=1/0/N:23,21,22,16,17,19,20,14,15,13,18,8,9,12,10,11,5,7,6,2,3,4,1/E:(2,3)(6,7)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,19.2,21.1,22.1/rA:36SOO1O1NN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:s1;s1;s1;;;s6;;s8;s1s8;s5s9;s6s11;s10s12;s8;s9;s14;s15s16;s7;s18;s18;s19;s20;s21s22;s13;s14;s15;s16;s17;s5;s5;s2;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.869074 0.000000 1.616955 2.847206 0.000000 1.623147 2.806305 2.790009 0.000000 6.059560 6.557107 6.686008 6.940647 0.000000 5.255740 5.988793 5.217858 6.501040 2.681703 0.000000 5.297719 6.106905 4.857244 6.645029 3.993070 1.311712 0.000000 2.895204 3.396916 4.188013 3.409825 3.780457 4.296474 5.048455 0.000000 4.217262 4.650500 5.305551 4.816837 2.474743 3.751053 4.798834 1.450052 0.000000 1.872126 2.787635 2.849142 2.931316 4.192272 3.744258 4.156200 1.441121 2.463101 0.000000 4.692247 5.251872 5.389666 5.593687 1.370636 2.404678 3.584262 2.512742 1.455191 2.822861 0.000000 4.104673 4.840676 4.408388 5.266545 2.401772 1.412875 2.303291 2.885958 2.497486 2.421846 1.431631 0.000000 2.751682 3.666882 2.998508 4.041010 3.709088 2.509511 2.778727 2.492178 2.872652 1.380855 2.476953 1.424982 0.000000 3.241772 3.459912 4.793758 3.157584 4.955387 5.725069 6.457924 1.429517 2.481458 2.536147 3.811689 4.315314 3.809724 0.000000 5.371543 5.624036 6.610047 5.705404 2.936063 4.922627 6.077678 2.476499 1.429309 3.770256 2.518055 3.814563 4.301746 2.828955 0.000000 4.638537 4.687027 6.191664 4.403573 5.172931 6.517838 7.421651 2.458401 2.848265 3.802328 4.303403 5.159292 4.950458 1.399133 2.441306 0.000000 5.549418 5.648328 6.987310 5.549321 4.334178 6.184563 7.263521 2.852474 2.465003 4.291940 3.800493 4.962451 5.154832 2.451343 1.398407 1.423843 0.000000 6.678783 7.448682 6.091585 8.031582 4.804740 2.319295 1.428409 6.434890 6.053048 5.584167 4.723482 3.605540 4.207029 7.854600 7.240926 8.764275 8.499257 0.000000 7.100662 7.900922 6.206362 8.472894 6.175894 3.580579 2.398625 7.377002 7.197369 6.333471 5.956646 4.701291 4.970110 8.758354 8.464699 9.787862 9.662028 1.421571 0.000000 7.806466 8.506744 7.382853 9.119140 4.709363 2.824998 2.538262 7.120269 6.465342 6.497414 5.030734 4.237701 5.168615 8.547958 7.466462 9.288721 8.811982 1.425275 2.462480 0.000000 8.500714 9.269868 7.553502 9.867384 7.221195 4.769531 3.710398 8.743338 8.478698 7.734164 7.173956 5.999480 6.364982 10.137323 9.691971 11.131719 10.935240 2.454725 1.409939 2.838524 0.000000 9.091927 9.784955 8.538739 10.421304 6.014734 4.227489 3.795205 8.523828 7.864223 7.863601 6.423503 5.639269 6.515377 9.952201 8.832165 10.692635 10.190288 2.448462 2.827156 1.406780 2.453438 0.000000 9.404309 10.131802 8.619497 10.762901 7.155905 5.029988 4.255691 9.253483 8.773258 8.410281 7.375832 6.393901 7.030582 10.677527 9.858050 11.544018 11.176039 2.831880 2.445935 2.453147 1.414871 1.419135 0.000000 2.853792 3.848097 2.477169 4.269884 4.571936 2.751203 2.474172 3.489618 3.967691 2.172155 3.457787 2.171937 1.095202 4.706777 5.396865 5.933816 6.227717 3.828575 4.307263 5.008686 5.716734 6.255171 6.557703 0.000000 2.784912 2.960464 4.397029 2.351094 5.919665 6.359890 6.923599 2.184401 3.472031 2.784888 4.692745 4.954348 4.162150 1.093017 3.921840 2.162628 3.440994 8.347706 9.115528 9.174501 10.518016 10.564503 11.178761 4.881426 0.000000 6.358561 6.609538 7.502583 6.759848 2.630282 5.054215 6.307724 3.478227 2.198024 4.657663 2.763008 4.185605 4.959301 3.924491 1.095887 3.425013 2.146312 7.322324 8.633896 7.336025 9.769717 8.643918 9.777551 6.035971 5.017274 0.000000 5.226004 5.144755 6.828272 4.720576 6.244765 7.598277 8.470171 3.448087 3.943179 4.693238 5.398326 6.227653 5.924461 2.161763 3.430798 1.094925 2.185278 9.828344 10.819896 10.378213 12.176583 11.782951 12.619291 6.859099 2.486100 4.321745 0.000000 6.610363 6.633923 8.070537 6.514078 4.988616 7.086670 8.222066 3.947170 3.455566 5.386582 4.682134 5.936228 6.223052 3.439986 2.165992 2.188273 1.094715 9.405615 10.615699 9.613022 11.855259 10.965570 12.017074 7.303140 4.340692 2.466738 2.516683 0.000000 6.521921 7.073448 6.924255 7.527271 1.022641 2.216983 3.478155 4.552214 3.371240 4.704369 2.039623 2.516686 3.937251 5.822163 3.955866 6.147040 5.353124 4.045194 5.455025 3.769274 6.394305 5.033606 6.221879 4.612833 6.730080 3.621088 7.228376 6.007470 0.000000 6.714541 7.123125 7.491812 7.457557 1.014344 3.691204 5.002822 4.162348 2.728291 4.847438 2.104198 3.348134 4.568841 5.133044 2.657370 5.072038 4.007186 5.760400 7.149355 5.537376 8.146970 6.777241 7.989443 5.497725 6.173732 2.002040 6.086811 4.466469 1.770338 0.000000 2.362595 1.001700 3.090118 2.948466 7.552926 6.895026 6.910518 4.299259 5.606794 3.679500 6.238848 5.783082 4.543112 4.176197 6.533431 5.359819 6.440044 8.222815 8.556127 9.343282 9.906438 10.586930 10.846229 4.587270 3.475789 7.543385 5.662611 7.387420 8.060645 8.117156 0.000000 6.466942 7.305156 5.404027 7.832469 6.539564 3.860219 2.554239 7.150956 7.189313 5.964319 6.091503 4.722339 4.667656 8.470404 8.536429 9.603445 9.637886 2.164703 1.094891 3.442181 2.192872 3.921614 3.449668 3.822827 8.702984 8.840383 10.591188 10.643964 5.949711 7.544681 7.873763 0.000000 7.784062 8.433658 7.586543 9.036343 3.851204 2.548854 2.797949 6.696322 5.858014 6.285148 4.402956 3.894483 5.050878 8.101950 6.718616 8.705986 8.096600 2.179148 3.448416 1.094095 3.932505 2.183829 3.451538 5.126101 8.829485 6.474231 9.800885 8.827234 2.856463 4.594073 9.331483 4.333946 0.000000 8.998009 9.772374 7.897557 10.353019 8.247700 5.723862 4.572670 9.524142 9.371334 8.422412 8.116559 6.875541 7.082486 10.888380 10.629802 11.948599 11.835786 3.446560 2.174267 3.933661 1.095138 3.447021 2.180866 6.319474 11.188076 10.762499 12.971338 12.784717 7.449475 9.190621 10.327525 2.531380 5.027638 0.000000 9.977664 10.632868 9.518802 11.282098 6.309708 4.918054 4.700569 9.172850 8.375976 8.640153 6.920911 6.319617 7.328416 10.589720 9.214641 11.223758 10.600254 3.443108 3.923053 2.171427 3.444013 1.095921 2.180520 7.173717 11.273823 8.900801 12.318626 11.298000 5.292025 6.952195 11.469467 5.017533 2.518602 4.349582 0.000000 10.474689 11.190194 9.644209 11.833045 8.146485 6.107674 5.350921 10.345621 9.841799 9.504748 8.432437 7.481023 8.124712 11.770587 10.898297 12.625095 12.229414 3.927486 3.439125 3.442949 2.181138 2.183453 1.095610 7.634320 12.274220 10.775652 13.703046 13.050900 7.185894 8.942061 11.887757 4.360113 4.355625 2.513958 2.508831 0.000000 C16H13N3O3S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 314.2544999999998 AuxInfo=1/0/N:23,21,22,16,17,19,20,14,15,13,18,8,9,12,10,11,5,7,6,2,3,4,1/E:(2,3)(6,7)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,19.2,21.1,22.1/rA:36SOO1O1NN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:s1;s1;s1;;;s6;;s8;s1s8;s5s9;s6s11;s10s12;s8;s9;s14;s15s16;s7;s18;s18;s19;s20;s21s22;s13;s14;s15;s16;s17;s5;s5;s2;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3961133 0.1253309 0.0976790 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= 14196 NPrTT= 72911 LenC2= 11589 LenP2D= 36221. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 1.61D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 248 249 249 249 249 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1403.27925072083 -1403.45531088881 -0.176060167981 -1403.01737397476 0.437936914055 -1403.12953162879 -0.112157654031 -1403.88607283294 -0.756541204144 -1403.85928219326 0.026790639676 -1403.84607282844 0.013209364819 -1403.94630650917 -0.100233680732 -1403.94791324085 -0.001606731682 -1403.94813223405 -0.000218993194 -1403.94819698146 -0.000064747408 -1403.94821161294 -0.000014631481 -1403.94821540230 -0.000003789358 -1403.94823571716 -0.000020314864 -1403.94823397254 0.000001744618 -1403.94823622820 -0.000002255652 -1403.94823621693 0.000000011262 -1403.94823635048 -0.000000133544 -1403.94823635384 -0.000000003363 -1403.94823635409 -0.000000000245 -1403.94823635418 -0.000000000092 -1403.94823635419 -0.000000000015 -1403.94823635422 -0.000000000030 -1403.94823635 23 1.398114902166e+03 -7.105939526381e+03 2.396499283853e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=621353680. IVT= 231310 IEndB= 231310 NGot= 939524096 MDV= 327475097 LenX= 327475097 LenY= 327404960 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= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523468 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=621133306. 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= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.52D-14 1.00D-09 XBig12= 2.66D+03 4.07D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.52D-14 1.00D-09 XBig12= 6.30D+02 4.96D+00. 108 vectors produced by pass 2 Test12= 1.52D-14 1.00D-09 XBig12= 2.54D+00 1.73D-01. 108 vectors produced by pass 3 Test12= 1.52D-14 1.00D-09 XBig12= 1.65D-03 3.88D-03. 96 vectors produced by pass 4 Test12= 1.52D-14 1.00D-09 XBig12= 4.55D-07 4.37D-05. 25 vectors produced by pass 5 Test12= 1.52D-14 1.00D-09 XBig12= 4.41D-11 5.40D-07. 3 vectors produced by pass 6 Test12= 1.52D-14 1.00D-09 XBig12= 9.96D-15 1.22D-08. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 556 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 306.09 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 533.896 43.120 280.573 -0.895 3.253 103.790 1146.141 167.310 665.392 -13.528 23.134 210.216 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3318.400S Tue Jan 9 04:20:51 2018 -88.31271 -18.79390 -18.77666 -18.77581 -14.05203 -14.04496 -14.04224 -9.99149 -9.96363 -9.95419 -9.95360 -9.94873 -9.94647 -9.93611 -9.93557 -9.92936 -9.92759 -9.92334 -9.92255 -9.92198 -9.91980 -9.91957 -9.91838 -7.90298 -5.92258 -5.92161 -5.92018 -0.99473 -0.95194 -0.90930 -0.89117 -0.88417 -0.81776 -0.79783 -0.77623 -0.74367 -0.72010 -0.69559 -0.69016 -0.68591 -0.64718 -0.63189 -0.59346 -0.57871 -0.55959 -0.55361 -0.53089 -0.52496 -0.50448 -0.48530 -0.47364 -0.46180 -0.45968 -0.45577 -0.44004 -0.41964 -0.41513 -0.41069 -0.40408 -0.40238 -0.39937 -0.39308 -0.38737 -0.37692 -0.37377 -0.36094 -0.34399 -0.34036 -0.33163 -0.33032 -0.32419 -0.32335 -0.31187 -0.30836 -0.27782 -0.26687 -0.26067 -0.25726 -0.25113 -0.24758 -0.24063 -0.23834 -0.23113 -0.19619 -0.19405 -0.12671 -0.11351 -0.09037 -0.06079 -0.05226 -0.04873 -0.02112 -0.01627 0.00718 0.01914 0.03059 0.04245 0.05581 0.07090 0.09532 0.09665 0.09868 0.11759 0.12261 0.12337 0.12987 0.13786 0.13903 0.15013 0.15851 0.16554 0.17426 0.18055 0.18250 0.20146 0.20562 0.21425 0.21759 0.22223 0.23355 0.23919 0.24516 0.25146 0.25641 0.26590 0.26671 0.27320 0.28007 0.28451 0.29543 0.31195 0.31890 0.32090 0.32408 0.32633 0.33390 0.33545 0.34287 0.34732 0.34956 0.35638 0.35935 0.36492 0.36876 0.37494 0.37686 0.38177 0.38528 0.38895 0.39102 0.39577 0.39995 0.40386 0.40781 0.41448 0.41674 0.42100 0.42821 0.44279 0.44536 0.45630 0.46457 0.46637 0.47912 0.48463 0.49223 0.50407 0.52352 0.53936 0.55728 0.56034 0.57659 0.57786 0.58154 0.58655 0.60503 0.60764 0.61152 0.61720 0.62038 0.63114 0.63425 0.63886 0.64238 0.64538 0.66665 0.67442 0.68352 0.71808 0.74244 0.74783 0.75828 0.76831 0.78129 0.79681 0.80422 0.80800 0.83078 0.84451 0.85505 0.88367 0.89601 0.89815 0.91544 0.92444 0.93361 0.95994 0.97783 0.98109 0.99884 1.00533 1.01388 1.02093 1.03146 1.04749 1.07593 1.11059 1.11237 1.13214 1.15189 1.16660 1.18037 1.20330 1.21529 1.25194 1.25764 1.28107 1.29220 1.34481 1.36565 1.42968 1.43350 1.47078 1.47883 1.51021 1.57387 1.62389 5.02760 5.06958 5.11858 7.36022 22.23429 22.26675 22.46059 22.52882 22.54218 22.55527 22.58504 22.59485 22.62105 22.65646 22.65902 22.68505 22.71433 22.75567 22.75763 22.78021 31.45789 31.48810 31.59881 41.36327 41.42169 41.46666 191.59892 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 S O O O N N N 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 0.962612 -0.565128 -0.503220 -0.509097 -0.635341 -0.134806 -0.126921 0.628764 0.347839 -0.385707 0.068754 0.001020 -0.337704 -0.399822 -0.372630 -0.247530 -0.264059 0.188247 -0.339522 -0.295744 -0.200803 -0.198569 -0.236381 0.333850 0.290316 0.207521 0.238660 0.237022 0.349143 0.319956 0.376654 0.259722 0.247117 0.234583 0.228300 0.232904 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 22 23 S O O O N N N C C C C C C C C C C C C C C C C 0.962612 -0.188474 -0.503220 -0.509097 0.033758 -0.134806 -0.126921 0.628764 0.347839 -0.385707 0.068754 0.001020 -0.003854 -0.109505 -0.165109 -0.008870 -0.027038 0.188247 -0.079799 -0.048627 0.033780 0.029731 -0.003477 0.00000 -8.53351925e-01 2.77310407e+00 5.27291607e-01 5.33895781e+02 4.31203096e+01 2.80572584e+02 -8.95167281e-01 3.25253638e+00 1.03790173e+02 -4.3678 -3.5041 -0.0010 0.0003 0.0014 5.3354 17.2501 30.9589 41.7587 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.2364 30.9465 41.7579 47.6888 66.3093 97.9240 118.7530 128.9459 160.4738 176.4645 186.1522 206.6736 211.2593 245.1692 252.9373 268.7674 290.4252 307.5777 326.9152 333.0696 391.9982 405.7669 407.6725 413.7131 442.5444 453.8063 478.2255 490.8673 502.8322 532.7284 558.1671 581.1369 606.8211 609.2899 625.7863 648.5160 686.9466 689.0672 714.8161 731.3911 761.1612 768.3440 782.4273 824.8529 835.8975 848.0607 865.6376 876.3568 914.4172 926.7461 937.5594 954.6820 961.1118 969.0716 983.9871 985.4051 997.1400 999.5432 1014.3069 1040.9220 1043.9534 1075.4049 1098.2938 1116.2436 1156.7017 1168.8487 1171.1016 1190.2842 1192.8530 1242.5884 1262.7317 1297.2794 1306.2896 1357.6314 1378.4158 1388.6380 1396.2201 1429.2431 1442.5122 1446.6845 1463.8855 1465.9047 1515.5106 1566.1363 1580.0710 1585.1259 1600.6602 1610.7416 1623.3359 3126.8040 3129.4366 3141.4319 3145.1312 3153.2281 3154.9656 3163.0021 3166.4211 3173.5149 3175.9974 3476.1562 3491.8832 3684.2685 3.8624 7.6924 6.3612 6.7676 5.5685 4.8490 4.3856 6.1222 3.8666 2.5781 5.2445 4.6028 6.8501 4.1283 4.0038 7.5158 6.0932 4.7438 7.4528 5.3142 1.7667 3.0080 4.1527 7.9090 1.9809 5.3881 6.8689 7.6035 3.0563 10.8336 3.9306 6.2711 5.9151 3.6647 5.6780 7.7246 1.3609 1.8911 5.5715 2.1492 5.3914 1.6164 1.8051 6.5750 1.8689 1.2501 4.8553 5.5665 2.7443 3.9647 1.4394 1.5625 3.1975 2.1598 1.3879 5.8762 1.3849 1.3269 2.0878 1.2974 1.9895 1.5634 2.6777 2.2306 1.4164 1.4611 1.0599 1.5319 1.3513 3.6657 2.1892 1.8284 1.4066 6.1457 7.4336 7.2054 3.2194 3.1402 2.4031 3.7961 2.8164 2.4258 2.9997 4.1348 5.9177 6.5876 6.2133 1.6876 6.1784 1.0863 1.0853 1.0887 1.0895 1.0911 1.0928 1.0951 1.0952 1.1005 1.0993 1.0661 1.0499 1.0979 0.0007 0.0043 0.0065 0.0091 0.0144 0.0274 0.0364 0.0600 0.0587 0.0473 0.1071 0.1158 0.1801 0.1462 0.1509 0.3199 0.3028 0.2644 0.4693 0.3473 0.1600 0.2918 0.4066 0.7976 0.2286 0.6538 0.9256 1.0794 0.4553 1.8115 0.7215 1.2478 1.2833 0.8016 1.3101 1.9141 0.3784 0.5290 1.6773 0.6774 1.8404 0.5622 0.6511 2.6357 0.7694 0.5297 2.1436 2.5188 1.3520 2.0062 0.7455 0.8390 1.7402 1.1950 0.7917 3.3618 0.8113 0.7811 1.2656 0.8282 1.2775 1.0653 1.9031 1.6375 1.1165 1.1761 0.8565 1.2787 1.1329 3.3348 2.0566 1.8129 1.4142 6.6740 8.3216 8.1862 3.6977 3.7794 2.9462 4.6809 3.5559 3.0713 4.0592 5.9753 8.7048 9.7523 9.3792 2.5796 9.5928 6.2573 6.2625 6.3302 6.3495 6.3917 6.4086 6.4549 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